From d1adc044a82f8f6018ad02d7970b01e255178daf Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 19 Feb 2024 17:33:05 +0100 Subject: [PATCH 01/35] remove print statement --- pynxtools_xps/phi/spe_pro_phi.py | 1504 ++++++++++++++++++++++++++++++ 1 file changed, 1504 insertions(+) create mode 100644 pynxtools_xps/phi/spe_pro_phi.py diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py new file mode 100644 index 00000000..c6696aaf --- /dev/null +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -0,0 +1,1504 @@ +""" +Parser for reading XPS (X-ray Photoelectron Spectroscopy) data from +Phi PHI Versaprobe instruments (.spe or .pro format), to be passed to +mpes nxdl (NeXus Definition Language) template. +""" +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# + +# pylint: disable=too-many-lines,too-many-instance-attributes + +import re +import copy +import datetime +import struct +import xarray as xr +import numpy as np + +from pynxtools.dataconverter.readers.xps.phi.phi_data_model import ( + PhiMetadata, + PhiSpectralRegion, + PhiSpatialArea, +) + +from pynxtools.dataconverter.readers.xps.reader_utils import ( + XPSMapper, + construct_entry_name, + construct_data_key, + construct_detector_data_key, + safe_arange_with_edges, +) + + +class MapperPhi(XPSMapper): + """ + Class for restructuring .xy data file from + Phi vendor into python dictionary. + """ + + config_file = "config_phi.json" + + def __init__(self): + super().__init__() + self.write_channels_to_data = True + + def _select_parser(self): + """Select the proper Phi data parser.""" + return PhiParser() + + def parse_file(self, file, **kwargs): + """ + Parse the file using the Phi sle/pro parser. + + Parameters + ---------- + file : TYPE + DESCRIPTION. + **kwargs : dict + write_channels_to_data: bool + If True, the spectra of each individual channel is + written to the entry/data field in the MPES template. + + Returns + ------- + dict + Flattened dictionary to be passed to MPES template. + + """ + return super().parse_file(file, **kwargs) + + def construct_data(self): + """Map TXT format to NXmpes-ready dict.""" + # pylint: disable=duplicate-code + spectra = copy.deepcopy(self.raw_data) + + self._xps_dict["data"]: dict = {} + + key_map = { + "user": [ + "user_name", + ], + "instrument": [ + "bias_box_mode", + "instrument_model", + "vendor", + "sca_multiplier_voltage", + "sca_multiplier_voltage/@units", + "source_analyser_angle", + "source_analyser_angle/@units", + ], + "source": [ + "scan_deflection_offset_x", + "scan_deflection_offset_y", + "scan_deflection_span_x", + "scan_deflection_span_y", + "xray_anode_material", + "xray_anode_position", + "xray_beam_diameter", + "xray_beam_diameter/@units", + "xray_beam_voltage", + "xray_beam_voltage/@units", + "xray_blanking_voltage", + "xray_blanking_voltage/@units", + "xray_condenser_lens_voltage", + "xray_condenser_lens_voltage/@units", + "xray_delay_factor_x", + "xray_delay_factor_y", + "xray_emission_control", + "xray_emission_current", + "xray_emission_current/@units", + "xray_filament_current", + "xray_filament_current/@units", + "xray_high_power", + "xray_high_voltage", + "xray_high_voltage/@units", + "xray_interlace_interval", + "xray_magnification_factor_x", + "xray_magnification_factor_y", + "xray_max_filament_current", + "xray_max_filament_current/@units", + "xray_monochromatized", + "xray_objective_coil_current", + "xray_objective_coil_current/@units", + "xray_offset", + "xray_offset/@units", + "xray_power", + "xray_power/@units", + "xray_rotation", + "xray_rotation/@units", + "xray_spot_size", + "xray_spot_size/@units", + "xray_step_delay_read_beam", + "xray_steps_per_diameter", + "xray_stigmator_x", + "xray_stigmator_y", + ], + "beam": [ + "xray_beam_diameter", + "xray_beam_diameter/@units", + "xray_energy", + "xray_energy/@units", + ], + "analyser": [ + "analyser_retardation_gain", + "analyser_solid_angle", + "analyser_solid_angle/@units", + "analyser_work_function", + "analyser_work_function/@units", + "sxi_auto_contrast", + "sxi_auto_contrast_high", + "sxi_auto_contrast_low", + "sxi_binding_energy", + "sxi_binding_energy/@units", + "sxi_display_mode", + "sxi_filename", + "sxi_persistence", + "sxi_rotator", + "sxi_rotator/@units", + "sxi_sec_per_display", + "sxi_shutter_bias", + "sxi_shutter_bias_voltage", + "sxi_shutter_bias_voltage/@units", + ], + "collectioncolumn": [ + "narrow_acceptance_angle", + "sxi_lens2_voltage", # + "sxi_lens2_voltage/@units", # + "sxi_lens3_voltage", # + "sxi_lens3_voltage/@units", # + "sxi_lens4_voltage", # + "sxi_lens4_voltage/@units", # + "sxi_lens5_voltage", # + "sxi_lens5_voltage/@units", # + "sxi_lens_bias_voltage", # + "sxi_lens_bias_voltage/@units", # + ], + "energydispersion": [ + "energy_scan_mode", # + "pass_energy", # + "pass_energy/@units", # + ], + "detector": [ + "channel_1_info", + "channel_2_info", + "channel_3_info", + "channel_4_info", + "channel_5_info", + "channel_6_info", + "channel_7_info", + "channel_8_info", + "channel_9_info", + "channel_10_info", + "channel_11_info", + "channel_12_info", + "channel_13_info", + "channel_14_info", + "channel_15_info", + "channel_16_info", + "channel_17_info", + "channel_18_info", + "channel_19_info", + "channel_20_info", + "channel_21_info", + "channel_22_info", + "channel_23_info", + "channel_24_info", + "channel_25_info", + "channel_26_info", + "channel_27_info", + "channel_28_info", + "channel_29_info", + "channel_30_info", + "channel_31_info", + "channel_32_info", + "delay_before_acquire", + "delay_before_acquire/@units", + "detector_acquisition_time", + "detector_acquisition_time/@units", + "number_of_channels", + "refresh_persistence", + "dwell_time", # + "dwell_time/@units", # + ], + "manipulator": [ + "stage_x", # + "stage_x/@units", # + "stage_y", # + "stage_y/@units", # + "stage_z", # + "stage_z/@units", # + "stage_azimuth", # + "stage_azimuth/@units", # + "stage_polar", # + "stage_polar/@units", # + "stage_current_rotation_speed", # + "stage_current_rotation_speed/@units", # + ], + "defect_positioner": [ + "defect_positioner_alignment", + "defect_positioner_comment", + "defect_positioner_id", + "defect_positioner_reference_image", + "defect_positioner_rotation", + "defect_positioner_rotation/@units", + "defect_positioner_tilt", + "defect_positioner_tilt/@units", + "defect_positioner_u", + "defect_positioner_u/@units", + "defect_positioner_v", + "defect_positioner_v/@units", + "defect_positioner_x", + "defect_positioner_x/@units", + "defect_positioner_y", + "defect_positioner_y/@units", + "defect_positioner_z", + "defect_positioner_z/@units", + ], + "c60_ion_gun": [ + "c60_ion_gun", + ], + "flood_gun": [ + "auto_flood_gun", # + "flood_gun_current", # + "flood_gun_current/@units", # + "flood_gun_energy", # + "flood_gun_energy/@units", # + "flood_gun_extractor", # + "flood_gun_extractor/@units", # + "flood_gun_filament_current", # + "flood_gun_filament_current/@units", # + "flood_gun_gain", # + "flood_gun_mode", # + "flood_gun_pulse_frequency", # + "flood_gun_pulse_length", # + "flood_gun_pulse_length/@units", # + "flood_gun_ramp_rate", # + "flood_gun_ramp_rate/@units", # + "flood_gun_time_per_step", # + "flood_gun_time_per_step/@units", # + "flood_gun_x_steering", # + "flood_gun_y_steering", # + ], + "gcib": [ + "gcib_bend_voltage", + "gcib_bend_voltage/@units", + "gcib_cluster_size", + "gcib_cluster_size/@units", + "gcib_emission", + "gcib_emission/@units", + "gcib_energy_per_atom", + "gcib_energy_per_atom/@units", + "gcib_extractor", + "gcib_extractor/@units", + "gcib_focus", + "gcib_focus/@units", + "gcib_gas_pressure", + "gcib_gas_pressure/@units", + "gcib_high_voltage", + "gcib_high_voltage/@units", + "gcib_ionization", + "gcib_ionization/@units", + "gcib_magnet_current", + "gcib_magnet_current/@units", + "gcib_objective", + "gcib_objective/@units", + "gcib_raster_offset_x", + "gcib_raster_offset_x/@units", + "gcib_raster_offset_y", + "gcib_raster_offset_y/@units", + "gcib_raster_size_x", + "gcib_raster_size_x/@units", + "gcib_raster_size_y", + "gcib_raster_size_y/@units", + "gcib_sputter_rate", + "gcib_sputter_rate/@units", + "gcib_wien_filter_voltage", + "gcib_wien_filter_voltage/@units", + ], + "neutral_ion_gun": [ + "auto_neutral_ion_source", + "neutral_bend_voltage", + "neutral_bend_voltage/@units", + "neutral_condenser_lens_voltage", + "neutral_condenser_lens_voltage/@units", + "neutral_current", + "neutral_current/@units", + "neutral_deflection_bias", + "neutral_deflection_bias/@units", + "neutral_emission", + "neutral_emission/@units", + "neutral_energy", + "neutral_energy/@units", + "neutral_float_enabled", + "neutral_float_voltage", + "neutral_float_voltage/@units", + "neutral_grid_voltage", + "neutral_grid_voltage/@units", + "neutral_ion", + "neutral_ion_gun_gas_pressure", + "neutral_ion_gun_gas_pressure/@units", + "neutral_objective_lens_voltage", + "neutral_objective_lens_voltage/@units", + "neutral_raster_offset_x", + "neutral_raster_offset_x/@units", + "neutral_raster_offset_y", + "neutral_raster_offset_y/@units", + "neutral_raster_x", + "neutral_raster_x/@units", + "neutral_raster_y", + "neutral_raster_y/@units", + "neutral_rate", + "neutral_rate/@units", + "neutral_target_timed_on_time", + "neutral_target_timed_on_time/@units", + ], + "sputter_gun": [ + "bend_voltage", + "bend_voltage/@units", + "condenser_lens_voltage", + "condenser_lens_voltage/@units", + "deflection_bias", + "deflection_bias/@units", + "float_enabled", + "float_voltage", + "float_voltage/@units", + "grid_voltage", + "grid_voltage/@units", + "ion_gun_gas_pressure", + "ion_gun_gas_pressure/@units", + "ion_gun_mode", + "objective_lens_voltage", + "objective_lens_voltage/@units", + "sputter_current", + "sputter_current/@units", + "sputter_emission", + "sputter_emission/@units", + "sputter_energy", + "sputter_energy/@units", + "sputter_ion", + "sputter_raster_offset_x", + "sputter_raster_offset_x/@units", + "sputter_raster_offset_y", + "sputter_raster_offset_y/@units", + "sputter_raster_x", + "sputter_raster_x/@units", + "sputter_raster_y", + "sputter_raster_y/@units", + "sputter_rate", + "sputter_rate/@units", + "target_sputter_time", + "target_sputter_time/@units", + ], + "sample": [], + "process": [ + "deconvolution", + "deconvolution_pass_energy", + "deconvolution_pass_energy/@units", + "energy_recalibration", + "energy_reference_energy", # + "energy_reference_energy/@units", # + "energy_reference_peak", + "intensity_calibration_coefficients", + "intensity_recalibration", + ], + "data": [ + "energy", + "n_values", + ], + "file_info": [ + "photo_filename", + "software_version", + ], + "region": [ + "acquisition_file_date", + "acquisition_filename", + "area_definition", + "area_description", + "area_hr_photo_correction", + "area_id", + "experiment_id", + "file_date", + "file_description", + "file_type", + "full_region", + "image_size_x", + "image_size_y", + "no_spatial_areas", + "no_spectral_regions", + "no_spectral_regions_full", + "sem_field_of_view", + "region_background", + "region_definition", + "region_definition2", + "region_hero", + "region_id", + "region_ir", + "survey_num_of_cycles", + "technique", + "technique_ex", + "tfc_parameters", + "xps_scan_mode", + ], + "profiling": [ + "no_depth_profile_data_cycles", + "no_pre_sputter_cycles", + "profiling_sputter_delay", + "profiling_sputter_delay/@units", + "profiling_xray_off_during_sputter", + "profiling_source_blank_during_sputter", + "profiling_zalar_high_accuracy_interval", + "profiling_sample_rotation", + "profiling_depth_recalibration", + "profiling_sputter_mode", + "depth_calibration_definition", + "profiling_no_depth_regions", + ], + # "unused": [ + # "peak_to_noise_ratio_state", + # "platform", + # "platen_id", + # "presputter", + # "register_image", + # "register_image_interval", + # "register_image_last", + # "register_image_mode", + # ], + } + + for spectrum in spectra: + spectrum["group_name"] = "entry0" + self._update_xps_dict_with_spectrum(spectrum, key_map) + + def _update_xps_dict_with_spectrum(self, spectrum, key_map): + """ + Map one spectrum from raw data to NXmpes-ready dict. + + """ + # pylint: disable=too-many-locals,duplicate-code + group_parent = f'{self._root_path}/RegionGroup_{spectrum["group_name"]}' + region_parent = f'{group_parent}/regions/RegionData_{spectrum["spectrum_type"]}' + file_parent = f"{region_parent}/file_info" + instrument_parent = f"{region_parent}/instrument" + analyser_parent = f"{instrument_parent}/analyser" + + path_map = { + "file_info": f"{file_parent}", + "user": f"{region_parent}/user", + "instrument": f"{instrument_parent}", + "source": f"{instrument_parent}/source", + "beam": f"{instrument_parent}/beam", + "analyser": f"{analyser_parent}", + "collectioncolumn": f"{analyser_parent}/collectioncolumn", + "energydispersion": f"{analyser_parent}/energydispersion", + "detector": f"{analyser_parent}/detector", + "manipulator": f"{instrument_parent}/manipulator", + "c60_ion_gun": f"{instrument_parent}/c60_ion_gun", + "defect_positioner": f"{instrument_parent}/defect_positioner", + "flood_gun": f"{instrument_parent}/flood_gun", + "gcib": f"{instrument_parent}/gcib", + "neutral_ion_gun": f"{instrument_parent}/neutral_ion_gun", + "sputter_gun": f"{instrument_parent}/sputter_gun", + "process": f"{instrument_parent}/process", + "sample": f"{region_parent}/sample", + "data": f"{region_parent}/data", + "region": f"{region_parent}/region", + "profiling": f"{region_parent}/profiling", + } + + for grouping, spectrum_keys in key_map.items(): + root = path_map[str(grouping)] + for spectrum_key in spectrum_keys: + try: + mpes_key = spectrum_key + self._xps_dict[f"{root}/{mpes_key}"] = spectrum[spectrum_key] + except KeyError: + pass + + # Create keys for writing to data and detector + entry = construct_entry_name(region_parent) + scan_key = construct_data_key(spectrum) + detector_data_key_child = construct_detector_data_key(spectrum) + detector_data_key = f'{path_map["detector"]}/{detector_data_key_child}/counts' + + energy = np.array(spectrum["energy"]) + intensity = np.array(spectrum["data"]) + + if entry not in self._xps_dict["data"]: + self._xps_dict["data"][entry] = xr.Dataset() + + # Write averaged cycle data to 'data'. + all_scan_data = [ + np.array(value) + for key, value in self._xps_dict["data"][entry].items() + if scan_key.split("_")[0] in key + ] + + # Write averaged cycle data to 'data'. + averaged_scans = np.mean(all_scan_data, axis=0) + if averaged_scans.size == 1: + # on first scan in cycle + averaged_scans = intensity + + try: + self._xps_dict["data"][entry][scan_key.split("_")[0]] = xr.DataArray( + data=averaged_scans, + coords={"energy": energy}, + ) + except ValueError: + pass + + # Write scan data to 'data'. + self._xps_dict["data"][entry][scan_key] = xr.DataArray( + data=intensity, coords={"energy": energy} + ) + + # Write raw intensities to 'detector'. + self._xps_dict[detector_data_key] = intensity + + +class PhiParser: # pylint: disable=too-few-public-methods + """ + A parser for reading in PHI Versaprobe data in the .spe or + .pro format. + Tested with Software version SS 3.3.3.2. + """ + + def __init__(self): + """ + Construct the parser. + + """ + self.raw_data: str = "" + self.spectra = [] + self.metadata = PhiMetadata() + + self.binary_header_length = 4 + self.spectra_header_length = 24 + self.float_buffer = 4 + + self.binary_header = None + self.spectra_header = None + + self.settings_map = { + "FileDesc": "file_description", + "acq_filename": "acquisition_filename", + "acq_file_date": "acquisition_file_date", + "institution": "vendor", + "operator": "user_name", + "experiment_i_d": "experiment_id", + "analyser_work_fcn": "analyser_work_function", + "analyser_retard_gain": "analyser_retardation_gain", + "reg_image_interval": "register_image_interval", + "reg_image_mode": "register_image_mode", + "reg_image_last": "register_image_last", + "platen_i_d": "platen_id", + "s_x_i_filename": "sxi_filename", + "intensity_recal": "intensity_recalibration", + "intensity_cal_coeff": "intensity_calibration_coefficients", + "energy_recal": "energy_recalibration", + "s_c_a_multiplier_voltage": "sca_multiplier_voltage", + "C60IonGun": "c60_ion_gun", + "t_f_c_parameters": "tfc_parameters", + "image_size_x_y": "image_size", + "float_volt": "float_voltage", + "float_enable": "float_enabled", + "grid_volt": "grid_voltage", + "condensor_volt": "condenser_lens_voltage", + "objective_volt": "objective_lens_voltage", + "bend_volt": "bend_voltage", + "neutral_float_volt": "neutral_float_voltage", + "neutral_float_enable": "neutral_float_enabled", + "neutral_grid_volt": "neutral_grid_voltage", + "neutral_condensor_volt": "neutral_condenser_lens_voltage", + "neutral_objective_volt": "neutral_objective_lens_voltage", + "neutral_bend_volt": "neutral_bend_voltage", + "no_d_p_data_cyc": "no_depth_profile_data_cycles", + "no_pre_sputter_cyc": "no_pre_sputter_cycles", + "sample_rotation": "profiling_sample_rotation", + "depth_recal": "profiling_depth_recalibration", + "sputter_mode": "profiling_sputter_mode", + "no_depth_reg": "profiling_no_depth_regions", + "depth_cal_def": "depth_calibration_definition", + "analyser_mode": "energy_scan_mode", + "surv_num_cycles": "survey_num_of_cycles", + "surv_time_per_step": "survey_dwell_time", + "no_spectral_reg_full": "no_spectral_regions_full", + "no_spectral_region": "no_spectral_regions", + "spectral_reg_def_full": "spectral_region_definition_full", + "spectral_reg_def2_full": "spectral_region_definition2_full", + "spectral_reg_background_full": "spectral_region_background_full", + "spectral_reg_hero_full": "spectral_region_hero_full", + "spectral_reg_i_r_full": "spectral_region_ir_full", + "no_spectral_reg": "no_spectral_regions", + "spectral_reg_def": "spectral_region_definition", + "spectral_reg_def2": "spectral_region_definition2", + "spectral_reg_background": "spectral_region_background", + "spectral_reg_hero": "spectral_region_hero", + "spectral_reg_i_r": "spectral_region_ir", + "no_spatial_area": "no_spatial_areas", + "spatial_area_def": "spatial_area_definition", + "spatial_h_r_photo_cor": "spatial_hr_photo_correction", + "xray_offset_in_um": "xray_offset", + "xray_mag_factor": "xray_magnification_factor", + "xray_rotation_in_deg": "xray_rotation", + "xray_setting": "xray_settings", + "neutralizer_current": "flood_gun_current", + "neutralizer_energy": "flood_gun_energy", + "flood_gun_filament": "flood_gun_filament_current", + "detector _acq _time": "detector_acquisition_time", + "number _of _channels": "number_of_channels", + "stage_position": "stage_positions", + "defect_positioner_i_d": "defect_positioner_id", + "defect_positioner_aligment": "defect_positioner_alignment", + "gcib_beam": "gcib_high_voltage", + "gcib_wien": "gcib_wien_filter_voltage", + "gcib_bend": "gcib_bend_voltage", + "gcib_magnet": "gcib_magnet_current", + "auto_e_gun_neut": "auto_flood_gun", + "auto_ion_neut": "auto_neutral_ion_source", + } + + self.keys_with_units = [ + "analyser_work_function", + "source_analyser_angle", + "analyser_solid_angle", + "sca_multiplier_voltage", + "delay_before_acquire", + "sputter_current", + "sputter_rate", + "sputter_energy", + "float_voltage", + "target_sputter_time", + "sputter_emission", + "grid_voltage", + "condenser_lens_voltage", + "objective_lens_voltage", + "bend_voltage", + "deflection_bias", + "ion_gun_gas_pressure", + "sputter_emission", + "deflection_bias", + "neutral_current", + "neutral_rate", + "neutral_energy", + "neutral_float_voltage", + "neutral_grid_voltage", + "neutral_condenser_lens_voltage", + "neutral_objective_lens_voltage", + "neutral_bend_voltage", + "neutral_target_timed_on_time", + "neutral_emission", + "neutral_deflection_bias", + "neutral_ion_gun_gas_pressure", + "profiling_sputter_delay", + "survey_dwell_time", + "xray_anode_power", + "xray_power", + "xray_beam_voltage", + "xray_beam_diameter", + "xray_condenser_lens_voltage", + "xray_objective_coil_current", + "xray_blanking_voltage", + "xray_filament_current", + "xray_offset", + "xray_rotation", + "xray_emission_current", + "xray_max_filament_current", + "flood_gun_current", + "flood_gun_energy", + "flood_gun_extractor", + "flood_gun_filament_current", + "flood_gun_pulse_length", + "flood_gun_time_per_step", + "flood_gun_ramp_rate", + "sxi_binding_energy", + "sxi_pass_energy", + "sxi_lens2_voltage", + "sxi_lens3_voltage", + "sxi_lens4_voltage", + "sxi_lens5_voltage", + "sxi_rotator", + "sxi_lens_bias_voltage", + "sxi_shutter_bias_voltage", + "detector_acquisition_time", + "stage_current_rotation_speed", + "defect_positioner_u", + "defect_positioner_v", + "defect_positioner_x", + "defect_positioner_y", + "defect_positioner_z", + "defect_positioner_tilt", + "defect_positioner_rotation", + "gcib_sputter_rate", + "gcib_high_voltage", + "gcib_ionization", + "gcib_extractor", + "gcib_wien_filter_voltage", + "gcib_bend_voltage", + "gcib_emission", + "gcib_magnet_current", + "gcib_focus", + "gcib_objective", + "gcib_focus", + "gcib_gas_pressure", + "gcib_cluster_size", + "gcib_energy_per_atom", + "deconvolution_pass_energy", + ] + + def parse_file(self, file, **kwargs): + """ + Parse the .xy file into a list of dictionaries. + + Parsed data is stored in the attribute 'self.data'. + Each dictionary in the data list is a grouping of related + attributes. The dictionaries are later re-structured into a + nested dictionary that more closely resembles the domain logic. + + Parameters + ---------- + file : str + XPS data filepath. + + **kwargs : dict + commentprefix : str + Prefix for comments in xy file. The default is "#". + n_headerlines: int + number of header_lines in each data block. + + Returns + ------- + list + Flat list of dictionaries containing one spectrum each. + + """ + self.raw_data = self._read_lines(file) + header, data = self._separate_header_and_data() + # l = b'\x01'.join(data) + + self.parse_header_into_metadata(header) + regions = self.parse_spectral_regions(header) + areas = self.parse_spatial_areas(header) + + self.add_regions_and_areas_to_spectra(regions, areas) + + self.parse_binary_header(data) + self.parse_data_into_spectra(data) + + self.add_metadata_to_each_spectrum() + + return self.spectra + + def _read_lines(self, file): + """ + Read in all lines from the file as a list of strings. + + Parameters + ---------- + file : str + XPS data filepath. + + Returns + ------- + None. + + """ + with open(file, mode="rb") as txt_file: # "utf-8" + data = txt_file.read() + + return data + + def _separate_header_and_data(self): + """ + Separate header (with metadata) from data. + + Returns + ------- + None. + + """ + try: # Windows + header, data = self.raw_data.split(b"EOFH\r\n") + header = header.decode("ascii").split("\r") + header = [line.strip() for line in header if line.strip()] + + except ValueError: # Linux, MacOS + header, data = self.raw_data.split(b"EOFH\n") + header = header.decode("ascii").split("\n") + header = [line.strip() for line in header if line.strip()] + + return header, data + + def parse_header_into_metadata(self, header): + """ + Parse header into PHiMetadata dataclass. + + Parameters + ---------- + header : str + Header data for one spectrum as a String. + + """ + + def map_keys(key, channel_count): + """Maps key names for better identification of fields.""" + if key.startswith("neut"): + key = key.replace("neut_", "neutral_") + + elif key.startswith("prof"): + key = key.replace("prof_", "profiling_") + + elif key.startswith("x_ray"): + key = key.replace("x_ray", "xray") + + elif key.startswith("egun_neut"): + key = key.replace("egun_neut", "flood_gun") + + elif key.startswith("sxi_lens"): + key += "_voltage" + + elif key.startswith("channel _info"): + key = f"channel_{channel_count}_info" + channel_count += 1 + + key_map = { + "desc": "description", + "defect_pos": "defect_positioner", + "g_c_i_b": "gcib", + } + + for old_key, new_key in key_map.items(): + if old_key in key: + key = key.replace(old_key, new_key) + + try: + key = self.settings_map[key] + except KeyError: + pass + + return key, channel_count + + channel_count = 1 + datacls_fields = list(self.metadata.__dataclass_fields__.keys()) + + for line in header: + try: + key, value = line.split(": ") + + except ValueError: + key = line.strip(": ") + value = "" + + key = convert_pascal_to_snake(key) + key, channel_count = map_keys(key, channel_count) + + if key in datacls_fields: + field_type = type(getattr(self.metadata, key)) + + if key in self.keys_with_units: + value, unit = self.extract_unit(key, value) + setattr(self.metadata, f"{key}_units", unit) + + if not key.startswith("channel_"): + value = self.map_values(key, value, field_type) + else: + value = _convert_channel_info(value) + + setattr(self.metadata, key, value) + + self.metadata.validate_types() + + def parse_spectral_regions(self, header): + """ + Parse spectral regions definitions. + + Parameters + ---------- + header : list + List of header strings. + + Returns + ------- + regions_full : list + List of regions with `full` keyword. + regions : list + List of regions without `full` keyword. + + """ + spectral_defs = [line for line in header if line.startswith("SpectralReg")] + + regions = [] + regions_full = [] + for n in range(self.metadata.no_spectral_regions_full): + regions_full += [PhiSpectralRegion(region_id=n + 1)] + for n in range(self.metadata.no_spectral_regions): + regions += [PhiSpectralRegion(region_id=n + 1)] + + concept_map = { + "SpectralRegDef": "region_definition", + "SpectralRegDef2": "region_definition2", + "SpectralRegBackground": "region_background", + "SpectralRegHero": "region_hero", + "SpectralRegIR": "region_ir", + } + + for region in regions_full: + region.full_region = True + for file_key, metadata_key in concept_map.items(): + if spectral_defs and spectral_defs[0].startswith(file_key): + setattr(region, metadata_key, spectral_defs[0].split(" ", 1)[1]) + spectral_defs.pop(0) + + for region in regions: + region.full_region = False + + for file_key, metadata_key in concept_map.items(): + if spectral_defs and spectral_defs[0].startswith(file_key): + setattr(region, metadata_key, spectral_defs[0].split(" ", 1)[1]) + spectral_defs.pop(0) + + for region in regions_full + regions: + def_split = region.region_definition.split(" ") + region.spectrum_type = def_split[2] + region.n_values = int(def_split[4]) + step = -float(def_split[5]) + start = float(def_split[6]) + stop = float(def_split[7]) + region.dwell_time = float(def_split[9]) + region.pass_energy = float(def_split[-2]) + + region.energy = np.flip(safe_arange_with_edges(stop, start, step)) + + region.validate_types() + + return regions + # return regions_full + regions + + def parse_spatial_areas(self, header): + """ + Parse spatial areas definitions. + + Parameters + ---------- + header : list + List of header strings. + + Returns + ------- + areas: list + List of spatial areas and their definitions. + + """ + spatial_defs = [line for line in header if line.startswith("Spatial")] + + areas = [] + for n in range(self.metadata.no_spatial_areas): + areas += [PhiSpatialArea(area_id=n)] + + concept_map = { + "SpatialAreaDef": "area_definition", + "SpatialAreaDesc": "area_description", + "SpatialHRPhotoCor": "area_hr_photo_correction", + } + + for area in areas: + for file_key, metadata_key in concept_map.items(): + if spatial_defs and spatial_defs[0].startswith(file_key): + setattr(area, metadata_key, spatial_defs[0].split(" ", 1)[1]) + spatial_defs.pop(0) + + return areas + + def add_regions_and_areas_to_spectra(self, regions, areas): + """ + Define each spectra by its region and area defintions. + + Parameters + ---------- + regions : list + List of PhiSpectralRegion objects. + areas : list + List of PhiSpatialArea objects + + Returns + ------- + None. + + """ + for region in regions: + for area in areas: + concatenated = {**region.dict(), **area.dict()} + + self.spectra += [concatenated] + + def parse_binary_header(self, binary_data): + """ + Read the binary headers + Assuming the headers are 4 bytes unsigned integers + Each spectrum gets 24 unsigned 4 byte integers + + Parameters + ---------- + binary_data : bytes + Binary XPS data, format is 64 bit float. + + """ + binary_header = struct.unpack("I", binary_data[: self.binary_header_length])[0] + + for i, spectrum in enumerate(self.spectra): + start = ( + self.binary_header_length * self.spectra_header_length * i + + self.binary_header_length + ) + stop = start + self.binary_header_length * self.spectra_header_length + spectrum_header = struct.unpack( + "I" * self.spectra_header_length, binary_data[start:stop] + ) + n_values = spectrum_header[8] + spectrum.update( + { + "binary_header": binary_header, + "spectrum_header": np.array(spectrum_header), + "n_values": n_values, + } + ) + + def parse_data_into_spectra(self, binary_data): + """ + Parse the data of all spectra. + + Parameters + ---------- + binary_data : bytes + Binary XPS data, format is 64 bit float. + + """ + offset = self.spectra_header_length + self.binary_header_length + 8000 + + for i, spectrum in enumerate(self.spectra[:1]): + n_values = spectrum["n_values"] + start = (i + 1) * offset * self.float_buffer + stop = (i + 1) * (n_values + offset) * self.float_buffer + print(start, stop) + + binary_spectrum_data = binary_data[start:stop] + print(len(binary_spectrum_data)) + spectrum["data"] = self._parse_binary_data(binary_spectrum_data) + + def _parse_binary_data(self, binary_spectrum_data): + """ + For each spectrum, parse the XPS data by unpacking the + 64 bit floats. + + Parameters + ---------- + binary_spectrum_data : bytes + Binary data containing the intensity data for one + spectrum. + + Returns + ------- + parsed_data : np.ndarray + One-dimensional array with spectrum intensities. + + """ + parsed_data = [] + + n_values = int(len(binary_spectrum_data) / self.float_buffer) + + for i in range(n_values): + start = i * self.float_buffer + stop = (i + 1) * self.float_buffer + parsed_data.append( + struct.unpack_from(" analyser_work_function: 4.506, + analyser_work_function_units: eV, + + Parameters + ---------- + key : str + Key of the associated value. + value : str + Combined unit and value information. + + Returns + ------- + value : + value with units. + unit : str + Associated unit. + + """ + unit_map = {"seconds": "s", "uA": "micro-A", "(min)": "min"} + special_cases = { + "survey_dwell_time": "s", + "xray_offset": "micro-m", + "xray_rotation": "degree", + "Percent": "%", + "eV/atom": "eV", + } + unit_missing = { + "grid_voltage": "V", + "condenser_lens_voltage": "V", + "objective_lens_voltage": "V", + "bend_voltage": "V", + "neutral_grid_voltage": "V", + "neutral_condenser_lens_voltage": "V", + "neutral_objective_lens_voltage": "V", + "stage_current_rotation_speed": "degree/s", + "neutral_bend_voltage": "V", + "defect_positioner_u": "mm", + "defect_positioner_v": "mm", + "defect_positioner_x": "mm", + "defect_positioner_y": "mm", + "defect_positioner_z": "mm", + "defect_positioner_tilt": "degree", + "defect_positioner_rotation": "degree", + "profiling_sputter_delay": "s", + } + + try: + value, unit = value.split(" ") + except ValueError: + unit = "" + if unit in unit_map: + unit = unit_map[unit] + if key in special_cases: + unit = special_cases[key] + if key in unit_missing: + unit = unit_missing[key] + + return value, unit + + def map_values(self, key, value, field_type): + """ + Map values to corresponding structure and field type. + + Parameters + ---------- + key : str + PhiMetadata dataclass key. + value : str + Original value. + field_type : class + Class to be mapped onto. + + Returns + ------- + value + Value of correct type and internal structure. + + """ + value_function_map = { + "technique": _convert_experimental_technique, + "technique_ex": _convert_experimental_technique, + "file_type": _map_file_type, + "file_date": _parse_datetime, + "acquisition_file_date": _parse_datetime, + "energy_reference": _convert_energy_referencing, + "intensity_calibration_coefficients": _map_to_list, + "energy_recalibration": _convert_bool, + "scan_deflection_span": _map_to_xy, + "scan_deflection_offset": _map_to_xy, + "tfc_parameters": _map_to_list, + "image_size": _map_to_xy, + "float_enabled": _convert_bool, + "sputter_raster": _map_to_xy_with_units, + "sputter_raster_offset": _map_to_xy_with_units, + "neutral_raster": _map_to_xy_with_units, + "neutral_raster_offset": _map_to_xy_with_units, + "profiling_xray_off_during_sputter": _convert_bool, + "profiling_source_blank_during_sputter": _convert_bool, + "profiling_depth_recalibration": _convert_bool, + "energy_scan_mode": _convert_energy_scan_mode, + "xray_source": _convert_xray_source_params, + "xray_stigmator": _map_to_xy, + "xray_magnification_factor": _map_to_xy, + "xray_delay_factor": _map_to_xy, + "xray_high_power": _convert_bool, + "xray_emission_control": _convert_bool, + "xray_settings": _convert_xray_source_settings, + "sxi_auto_contrast": _convert_bool, + "sxi_shutter_bias": _convert_bool, + "stage_positions": _convert_stage_positions, + "gcib_raster_size": _map_to_xy_with_units, + "gcib_raster_offset": _map_to_xy_with_units, + "auto_flood_gun": _convert_bool, + "auto_neutral_ion_source": _convert_bool, + "presputter": _convert_bool, + } + + if key in value_function_map: + map_fn = value_function_map[key] + value = map_fn(value) + return field_type(value) + + def add_metadata_to_each_spectrum(self): + """ + Add flattened dict with PhiMetadata fields to each spectrum. + + """ + flattened_metadata = self._flatten_dict(self.metadata.dict()) + + for spectrum in self.spectra: + spectrum.update(flattened_metadata) + + def _flatten_dict(self, metadata_dict): + """ + Flatten metadata dict so that key-value pairs of nested + dictionaries are at the top level. + + Parameters + ---------- + metadata_dict : dict + Metadata dict with PhiMetadata fields as keys. + + Returns + ------- + flattened_dict : dict + Flatted metadata_dict without any nested substructure. + + """ + + def shorten_supkey(supkey): + """Shorted the key for some nested dicts.""" + shortened_key_map = { + "xray_source": "xray", + "xray_settings": "xray", + "stage_positions": "stage", + } + if supkey in shortened_key_map: + return shortened_key_map[supkey] + return supkey + + flattened_dict = {} + + for key, value in metadata_dict.items(): + if isinstance(value, dict): + for subkey, subvalue in value.items(): + supkey = shorten_supkey(key) + flattened_dict[f"{supkey}_{subkey}"] = subvalue + else: + flattened_dict[key] = value + + for key in flattened_dict.copy().keys(): + if "_units" in key: + new_key = key.replace("_units", "/@units") + flattened_dict[new_key] = flattened_dict.pop(key) + + return flattened_dict + + +def convert_pascal_to_snake(str_value): + """Convert pascal case text to snake case.""" + pattern = re.compile(r"(? Date: Fri, 15 Mar 2024 15:23:00 +0100 Subject: [PATCH 02/35] fix pynxtools-xps imports in Phi reader --- pynxtools_xps/phi/spe_pro_phi.py | 29 ++++++++++++++++------------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index c6696aaf..69a4d4d3 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -29,13 +29,7 @@ import xarray as xr import numpy as np -from pynxtools.dataconverter.readers.xps.phi.phi_data_model import ( - PhiMetadata, - PhiSpectralRegion, - PhiSpatialArea, -) - -from pynxtools.dataconverter.readers.xps.reader_utils import ( +from pynxtools_xps.reader_utils import ( XPSMapper, construct_entry_name, construct_data_key, @@ -43,6 +37,12 @@ safe_arange_with_edges, ) +from pynxtools_xps.phi.phi_data_model import ( + PhiMetadata, + PhiSpectralRegion, + PhiSpatialArea, +) + class MapperPhi(XPSMapper): """ @@ -1087,16 +1087,19 @@ def parse_data_into_spectra(self, binary_data): Binary XPS data, format is 64 bit float. """ - offset = self.spectra_header_length + self.binary_header_length + 8000 + offset = self.spectra_header_length + self.binary_header_length + print(offset) - for i, spectrum in enumerate(self.spectra[:1]): + for i, spectrum in enumerate(self.spectra): n_values = spectrum["n_values"] + print(f"n_values: {n_values}") start = (i + 1) * offset * self.float_buffer stop = (i + 1) * (n_values + offset) * self.float_buffer - print(start, stop) + print(f"start: {start}", f"stop: {stop}") binary_spectrum_data = binary_data[start:stop] - print(len(binary_spectrum_data)) + print(f"bin data len: {len(binary_spectrum_data)}") + print(f"data len: {len(binary_spectrum_data)/self.float_buffer}\n") spectrum["data"] = self._parse_binary_data(binary_spectrum_data) def _parse_binary_data(self, binary_spectrum_data): @@ -1493,8 +1496,8 @@ def _convert_stage_positions(value): # %% file = r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\20240122_SBenz_102_20240122_SBenz_SnO2_10nm.spe" -# file = r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\20240122_SBenz_107_20240122_SBenz_SnO2_10nm_1.pro" -file = r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\C0ELR081_033.spe" +file = r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\20240122_SBenz_107_20240122_SBenz_SnO2_10nm_1.pro" +# file = r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\C0ELR081_033.spe" if __name__ == "__main__": parser = PhiParser() d = parser.parse_file(file) From c13198b588804861bfa162a4121834e8eef95c69 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 16:54:49 +0100 Subject: [PATCH 03/35] readd lost Phi files --- README.md | 1 + pynxtools_xps/config/config_phi.json | 327 +++++++++++++++++++++++ pynxtools_xps/phi/phi_data_model.py | 383 +++++++++++++++++++++++++++ 3 files changed, 711 insertions(+) create mode 100644 pynxtools_xps/config/config_phi.json create mode 100644 pynxtools_xps/phi/phi_data_model.py diff --git a/README.md b/README.md index be514d06..cefb641e 100644 --- a/README.md +++ b/README.md @@ -31,6 +31,7 @@ within the field of X-ray photoelectron spectroscopy into a standardized represe ## Supported file formats The reader decides which parser to use based on the file extension of the files provided. For the main XPS files, the following file extensions are supported: +- .spe, .pro: [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) files, propietary format of PHI Electronics - .sle: [SpecsLabProdigy](https://www.specs-group.com/nc/specs/products/detail/prodigy/) files, propietary format of SPECS GmbH (1 and v4) - .xml: SpecsLab 2files, XML format from SPECS GmbH (v1.6) - .vms: VAMAS files, ISO standard data transfer format ([ISO 14976](https://www.iso.org/standard/24269.html)), both in regular and irregular format diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json new file mode 100644 index 00000000..193310ac --- /dev/null +++ b/pynxtools_xps/config/config_phi.json @@ -0,0 +1,327 @@ +{ + "/@default":"None", + "/ENTRY[entry]":{ + "@default":"data", + "definition":"@eln", + "definition/@version":"@eln", + "title":"@eln", + "start_time":"@eln", + "end_time":"@eln", + "experiment_institution":"@eln", + "experiment_facility":"@eln", + "experiment_laboratory":"@eln", + "entry_identifier":"@eln", + "duration":"None", + "duration/@units":"s", + "method":"@xps_token:region/analysis_method", + "program_name":"@eln" + }, + "/ENTRY[entry]/USER[user]":{ + "name":"@xps_token:user/user_name", + "affiliation":"@eln", + "address":"@eln", + "orcid":"@eln", + "email":"@eln" + }, + "/ENTRY[entry]/INSTRUMENT[instrument]":{ + "@default": "electronanalyser", + "device_information":{ + "vendor":"@xps_token:user/vendor", + "identifier":"@eln", + "model":"@xps_token:user/instrument_model" + }, + "energy_resolution":{ + "physical_quantity":"energy", + "type":"@eln", + "resolution":"@eln", + "resolution/@units":"@eln" + }, + "source_TYPE[source_probe]":{ + "type":"@eln", + "name":"@xps_token:source/name", + "probe":"@eln", + "device_information":{ + "vendor":"@eln", + "identifier":"@eln", + "model":"@eln" + }, + "associated_beam":"@link:/entry/instrument/beam_probe" + }, + "beam_TYPE[beam_probe]":{ + "distance":"@eln", + "distance/@units":"@eln", + "incident_energy":"@xps_token:beam/xray_energy", + "incident_energy/@units":"@xps_token:beam/xray_energy/@units", + "incident_energy_spread":"None", + "incident_energy_spread/@units":"None", + "incident_polarization":"None", + "incident_polarization/@units":"None", + "extent":"None", + "associated_source":"@link:/entry/instrument/source_probe" + }, + "ELECTRONANALYSER[electronanalyser]":{ + "@default": "detector0", + "name":"@xps_token:analyser/name", + "description":"@eln", + "voltage_energy_range":"@xps_token:analyser/voltage_energy_range", + "voltage_energy_range/@units":"@xps_token:analyser/voltage_energy_range/@units", + "work_function":"@xps_token:analyser/work_function", + "work_function/@units":"@xps_token:analyser/work_function/@units", + "fast_axes":"None", + "slow_axes":"energy", + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, + "energy_resolution":{ + "physical_quantity":"energy", + "type":"estimated", + "resolution":"@xps_token:data/step_size", + "resolution/@units":"@xps_token:data/step_size/@units" + }, + "transmission_function":{ + "@signal":"relative_intensity", + "@axes":["kinetic_energy"], + "kinetic_energy":"@xps_token:transmission_function/kinetic_energy", + "kinetic_energy/@units":"@xps_token:transmission_function/kinetic_energy/@units", + "relative_intensity":"@xps_token:collectioncolumn/transmission_function/relative_intensity" + }, + "COLLECTIONCOLUMN[collectioncolumn]":{ + "scheme":"@eln", + "lens_mode":"@xps_token:collectioncolumn/lens_mode", + "projection":"None", + "angular_acceptance":"None", + "spatial_acceptance":"None", + "field_aperture":"None", + "contrast_aperture":"None", + "iris":{ + "size":"@xps_token:collectioncolumn/iris_diameter", + "size/@units":"@xps_token:collectioncolumn/iris_diameter/@units" + }, + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, + "LENS_EM[lens_2]":{ + "name":"Lens 2", + "voltage":"@xps_token:collectioncolumn/sxi_lens2_voltage", + "voltage/@units":"@xps_token:collectioncolumn/sxi_lens2_voltage/@units" + }, + "LENS_EM[lens_3]":{ + "name":"Lens 3", + "voltage":"@xps_token:collectioncolumn/sxi_lens3_voltage", + "voltage/@units":"@xps_token:collectioncolumn/sxi_lens3_voltage/@units" + }, + "LENS_EM[lens_4]":{ + "name":"Lens 4", + "voltage":"@xps_token:collectioncolumn/sxi_lens4_voltage", + "voltage/@units":"@xps_token:collectioncolumn/sxi_lens4_voltage/@units" + }, + "LENS_EM[lens_5]":{ + "name":"Lens 5", + "voltage":"@xps_token:collectioncolumn/sxi_lens5_voltage", + "voltage/@units":"@xps_token:collectioncolumn/sxi_lens5_voltage/@units" + }, + "LENS_EM[lens_bias]":{ + "name":"Lens bias", + "voltage":"@xps_token:collectioncolumn/sxi_lens_bias_voltage", + "voltage/@units":"@xps_token:collectioncolumn/sxi_lens_bias_voltage/@units" + } + }, + "ENERGYDISPERSION[energydispersion]":{ + "scheme":"@eln", + "pass_energy":"@xps_token:energydispersion/sxi_pass_energy", + "pass_energy/@units":"@xps_token:energydispersion/sxi_pass_energy/@units", + "energy_scan_mode":"@xps_token:energydispersion/scan_mode", + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, + "diameter":"@eln", + "diameter/@units":"@eln" + }, + "DETECTOR[detector]":{ + "@default":"raw_data", + "amplifier_type":"@eln", + "detector_type":"@eln", + "detector_voltage":"@xps_token:detector/detector_voltage", + "detector_voltage/@units":"@xps_token:detector/detector_voltage/@units", + "amplifier_bias":"@xps_token:detector/bias_voltage_electrons", + "amplifier_bias/@units":"@xps_token:detector/bias_voltage_electrons/@units", + "count_time":"@xps_token:detector/survey_dwell_time", + "count_time/@units":"@xps_token:detector/survey_dwell_time/@units", + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, + "raw_data":{ + "@signal":"raw", + "raw":"@detector_data:cycles/Cycle_", + "raw/@units":"@xps_token:detector/raw_data/raw/@units" + } + } + }, + "MANIPULATOR[manipulator]":{ + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, + "temperature_sensor":{ + "name":"@eln", + "measurement":"@eln", + "type":"@eln", + "attached_to":"@eln", + "value":"@eln" + }, + "sample_heater":{ + "name":"@eln", + "physical_quantity":"@eln", + "type":"@eln", + "heater_power":"@eln", + "PID[pid]/setpoint":"@eln" + }, + "cryostat":{ + "name":"None", + "physical_quantity":"None", + "type":"None", + "PID[pid]/setpoint":"None" + }, + "drain_current_amperemeter":{ + "name":"@eln", + "measurement":"@eln", + "type":"@eln", + "value":"@eln" + }, + "sample_bias_voltmeter":{ + "name":"@eln", + "measurement":"@eln", + "type":"@eln", + "value":"@eln" + }, + "sample_bias_potentiostat":{ + "name":"@eln", + "physical_quantity":"@eln", + "type":"@eln", + "PID[pid]/setpoint":"@eln" + }, + "POSITIONER[stage_x]":{ + "value": "@xps_token:manipulator/stage_x", + "value/@units": "@xps_token:manipulator/stage_x/@units" + }, + "POSITIONER[stage_y]":{ + "value": "@xps_token:manipulator/stage_y", + "value/@units": "@xps_token:manipulator/stage_y/@units" + }, + "POSITIONER[stage_z]":{ + "value": "@xps_token:manipulator/stage_z", + "value/@units": "@xps_token:manipulator/stage_z/@units" + }, + "POSITIONER[stage_azimuth]":{ + "value": "@xps_token:manipulator/stage_azimuth", + "value/@units": "@xps_token:manipulator/stage_azimuth/@units" + }, + "POSITIONER[stage_polar]":{ + "value": "@xps_token:manipulator/stage_polar", + "value/@units": "@xps_token:manipulator/stage_polar/@units" + } + }, + "pressure_gauge":{ + "name":"@eln", + "measurement":"@eln", + "type":"@eln", + "value":"@eln", + "value_log/value":"@eln" + }, + "flood_gun":{ + "name":"@eln", + "physical_quantity":"@eln", + "type":"@eln", + "current":"@xps_token:flood_gun/flood_gun_current", + "current/@units":"@xps_token:flood_gun/flood_gun_current/@units", + "energy":"@xps_token:flood_gun/flood_gun_energy", + "energy/@units":"@xps_token:flood_gun/flood_gun_energy/@units", + "extractor_voltage":"@xps_token:flood_gun/extractor_voltage", + "extractor_voltage/@units":"@xps_token:flood_gun/extractor_voltage/@units", + "filament_current":"@xps_token:flood_gun/flood_gun_filament_current", + "filament_currentrrent/@units":"@xps_token:flood_gun/flood_gun_filament_current/@units", + "gain":"@xps_token:flood_gun/flood_gun_gain", + "mode":"@xps_token:flood_gun/flood_gun_mode", + "pulse_frequency":"@xps_token:flood_gun/pulse_frequency", + "pulse_length":"@xps_token:flood_gun/flood_gun_pulse_length", + "pulse_length/@units":"@xps_token:flood_gun/flood_gun_pulse_length/@units", + "ramp_rate":"@xps_token:flood_gun/flood_gun_ramp_rate", + "ramp_rate/@units":"@xps_token:flood_gun/flood_gun_ramp_rate/@units", + "time_per_step":"@xps_token:flood_gun/flood_gun_time_per_step", + "time_per_step/@units":"@xps_token:flood_gun/flood_gun_time_per_step/@units", + "x_steering":"@xps_token:flood_gun/flood_gun_x_steering", + "y_steering":"@xps_token:flood_gun/flood_gun_y_steering" + } + }, + "/ENTRY[entry]/PROCESS[process]":{ + "energy_calibration":"None", + "energy_referencing":{ + "level":"None", + "reference_peak":"@xps_token:process/energy_reference_peak", + "binding_energy":"@xps_token:process/energy_reference_energy", + "binding_energy/@units":"@xps_token:process/energy_reference_energy/@units", + "offset":"None", + "calibrated_axis":"@xps_token:data/energy_reference_energy", + }, + "transmission_correction":"None" + }, + "/ENTRY[entry]/SAMPLE[sample]":{ + "name":"@eln", + "sample_id":"@eln", + "atom_types":"@eln", + "physical_form":"@eln", + "situation":"@eln", + "SUBSTANCE[substance]":{ + "name":"@eln", + "molecular_mass":"@eln", + "cas_number":"@eln", + "molecular_formula_hill":"@eln" + }, + "sample_history":{ + "sample_preparation":{ + "start_time":"@eln", + "end_time":"@eln", + "description":"@eln", + "method":"@eln" + } + }, + "temperature":{ + "temperature_sensor": "@link:/entry/instrument/manipulator/temperature_sensor", + "sample_heater":"@link:/entry/instrument/manipulator/sample_heater", + "cryostat":"None" + }, + "gas_pressure":{ + "pressure_gauge":"@link:/entry/instrument/pressure_gauge" + }, + "bias":{ + "potentiostat":"@link:/entry/instrument/manipulator/sample_bias_potentiostat", + "voltmeter":"@link:/entry/instrument/manipulator/sample_bias_voltmeter" + }, + "drain_current":{ + "amperemeter":"@link:/entry/instrument/manipulator/drain_current_amperemeter" + }, + "flood_gun_current":{ + "flood_gun":"@link:/entry/instrument/flood_gun" + } + }, + "/ENTRY[entry]/data":{ + "@signal":"data", + "@axes":["energy"], + "data":"@data:cycle", + "data/@units":"@xps_token:data/intensity/@units", + "energy":"@link:/entry/process/energy_reference/calibrated_axis", + "energy/@type":"@xps_token:data/energy/@type", + "energy/@units":"@xps_token:data/energy/@units", + "@energy_indices":"None", + "@energy_depends":"None" + } +} \ No newline at end of file diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py new file mode 100644 index 00000000..19f84456 --- /dev/null +++ b/pynxtools_xps/phi/phi_data_model.py @@ -0,0 +1,383 @@ +""" +Data model for Phi Versaprobe software (version SS 3.3.3.2). +""" +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +# pylint: disable=too-many-instance-attributes + +from dataclasses import dataclass +from dataclasses import field + +import numpy as np + + +@dataclass +class PhiDataclass: + """Generic class to hold validation method.""" + + def validate_types(self): + ret = True + for field_name, field_def in self.__dataclass_fields__.items(): + actual_type = type(getattr(self, field_name)) + if actual_type != field_def.type: + print(f"\t{field_name}: '{actual_type}' instead of '{field_def.type}'") + ret = False + return ret + + def __post_init__(self): + if not self.validate_types(): + raise ValueError("Wrong types") + + def dict(self): + return self.__dict__.copy() + + +@dataclass +class PhiMetadata(PhiDataclass): + """An object to store the PHI Versaprobe metadata.""" + + platform: str = "" + technique: str = "" + technique_ex: str = "" + file_type: str = "" + file_description: str = "" + software_version: str = "" + instrument_model: str = "" + acquisition_filename: str = "" + file_date: str = "" + acquisition_file_date: str = "" + vendor: str = "" + user_name: str = "" + experiment_id: str = "" + energy_reference: dict = field(default_factory=dict) + + analyser_work_function: str = "" + analyser_work_function_units: str = "eV" + analyser_retardation_gain: float = 0.0 + register_image: bool = False + register_image_interval: int = 0 + register_image_mode: int = 0 + register_image_last: int = 0 + platen_id: str = "" # what's that? + photo_filename: str = "" # what's that? + sxi_filename: str = "" # what's that? + source_analyser_angle: float = 0.0 # unit + source_analyser_angle_units: str = "degree" + analyser_solid_angle: float = 0.0 # unit + analyser_solid_angle_units: str = "degree" + intensity_recalibration: bool = False + intensity_calibration_coefficients: list = field(default_factory=list) + energy_recalibration: bool = False + scan_deflection_span: dict = field(default_factory=dict) # what's that? + scan_deflection_offset: dict = field(default_factory=dict) # what's that? + sca_multiplier_voltage: float = 0.0 + sca_multiplier_voltage_units: str = "V" + narrow_acceptance_angle: bool = False + refresh_persistence: int = 0 + peak_to_noise_ratio_state: bool = False + delay_before_acquire: float = 0.0 + delay_before_acquire_units: str = "s" + c60_ion_gun: str = "" + bias_box_mode: int = 0 + tfc_parameters: list = field(default_factory=list) + sem_field_of_view: float = 0.0 + image_size: dict = field(default_factory=dict) + + ion_gun_mode: str = "" + sputter_ion: str = "" + sputter_current: str = "" + sputter_current_units: str = "A" + sputter_rate: str = "" + sputter_rate_units: str = "A/s" + sputter_energy: str = "" + sputter_energy_units: str = "eV" + float_voltage: float = 0.0 + float_voltage_units: str = "V" + float_enabled: bool = False + grid_voltage: float = 0.0 + grid_voltage_units: str = "V" + condenser_lens_voltage: float = 0.0 + condenser_lens_voltage_units: str = "V" + objective_lens_voltage: float = 0.0 + objective_lens_voltage_units: str = "V" + bend_voltage: float = 0.0 + bend_voltage_units: str = "V" + sputter_raster: dict = field(default_factory=dict) + sputter_raster_offset: dict = field(default_factory=dict) + target_sputter_time: float = 0.0 + target_sputter_time_units: str = "s" + sputter_emission: float = 0.0 + sputter_emission_units: str = "A" + deflection_bias: float = 0.0 + deflection_bias_units: str = "V" + ion_gun_gas_pressure: float = 0.0 + ion_gun_gas_pressure_units: str = "Pa" + + neutral_ion: str = "" + neutral_current: float = 0.0 + neutral_current_units: str = "A" + neutral_rate: float = 0.0 + neutral_rate_units: str = "A/s" + neutral_energy: float = 0.0 + neutral_energy_units: str = "eV" + neutral_float_voltage: float = 0.0 + neutral_float_voltage_units: str = "V" + neutral_float_enabled: bool = False + neutral_grid_voltage: float = 0.0 + neutral_grid_voltage_units: str = "V" + neutral_condenser_lens_voltage: float = 0.0 + neutral_condenser_lens_voltage_units: str = "V" + neutral_objective_lens_voltage: float = 0.0 + neutral_objective_lens_voltage_units: str = "V" + neutral_bend_voltage: float = 0.0 + neutral_bend_voltage_units: str = "V" + neutral_raster: dict = field(default_factory=dict) + neutral_raster_offset: dict = field(default_factory=dict) + neutral_target_timed_on_time: float = 0.0 + neutral_target_timed_on_time_units: str = "s" + neutral_emission: float = 0.0 + neutral_emission_units: str = "A" + neutral_deflection_bias: float = 0.0 + neutral_deflection_bias_units: str = "V" + neutral_ion_gun_gas_pressure: float = 0.0 + neutral_ion_gun_gas_pressure_units: str = "Pa" + + xps_scan_mode: str = "" + energy_scan_mode: str = "" + survey_num_of_cycles: int = 0 + survey_dwell_time: float = 0.0 + survey_dwell_time_units: str = "s" + + no_depth_profile_data_cycles: int = 0 + no_pre_sputter_cycles: int = 0 + profiling_sputter_delay: float = 0.0 + profiling_sputter_delay_units: str = "" + profiling_xray_off_during_sputter: bool = False + profiling_source_blank_during_sputter: bool = False + profiling_zalar_high_accuracy_interval: int = 0 + profiling_sample_rotation: str = "" + profiling_depth_recalibration: bool = False + profiling_sputter_mode: str = "" + depth_calibration_definition: str = "" + profiling_no_depth_regions: int = 0 + + no_spectral_regions_full: int = 0 + no_spectral_regions: int = 0 + no_spatial_areas: int = 0 + + xray_source: dict = field(default_factory=dict) + xray_anode_position: int = 0 + xray_power: float = 0.0 + xray_power_units: str = "W" + xray_beam_diameter: float = 0.0 + xray_beam_diameter_units: str = "m" + xray_beam_voltage: float = 0.0 + xray_beam_voltage_units: str = "V" + xray_condenser_lens_voltage: float = 0.0 + xray_condenser_lens_voltage_units: str = "V" + xray_objective_coil_current: float = 0.0 + xray_objective_coil_current_units: str = "V" + xray_blanking_voltage: float = 0.0 + xray_blanking_voltage_units: str = "V" + xray_filament_current: float = 0.0 + xray_filament_current_units: str = "A" + xray_stigmator: dict = field(default_factory=dict) + xray_offset: float = 0.0 + xray_offset_units: str = "m" + xray_magnification_factor: dict = field(default_factory=dict) + xray_delay_factor: dict = field(default_factory=dict) ## what are the keys? + xray_rotation: float = 0.0 + xray_rotation_units: str = "degree" + xray_high_power: bool = False + xray_emission_control: bool = False + xray_emission_current: float = 0.0 + xray_emission_current_units: str = "A" + xray_step_delay_read_beam: int = 0 + xray_steps_per_diameter: float = 0.0 + xray_interlace_interval: int = 0 + xray_max_filament_current: float = 0.0 + xray_max_filament_current_units: str = "A" + xray_settings: dict = field(default_factory=dict) + + flood_gun_mode: str = "" + flood_gun_current: float = 0.0 + flood_gun_current_units: str = "A" + flood_gun_energy: float = 0.0 + flood_gun_energy_units: str = "eV" + flood_gun_extractor: float = 0.0 + flood_gun_extractor_units: str = "V" + flood_gun_x_steering: float = 0.0 + flood_gun_y_steering: float = 0.0 + flood_gun_filament_current: float = 0.0 + flood_gun_filament_current_units: str = "A" + flood_gun_pulse_length: float = 0.0 + flood_gun_pulse_length_units: str = "s" + flood_gun_pulse_frequency: int = 0 + flood_gun_gain: int = 0 + flood_gun_time_per_step: float = 0.0 + flood_gun_time_per_step_units: str = "s" + flood_gun_ramp_rate: float = 0.0 + flood_gun_ramp_rate_units: str = "A/s" + + sxi_persistence: int = 0 + sxi_sec_per_display: float = 0.0 + sxi_auto_contrast: bool = False + sxi_auto_contrast_low: float = 0.0 + sxi_auto_contrast_high: float = 0.0 + sxi_binding_energy: float = 0.0 + sxi_binding_energy_units: str = "eV" + sxi_pass_energy: float = 0.0 + sxi_pass_energy_units: str = "eV" + sxi_lens2_voltage: float = 0.0 + sxi_lens2_voltage_units: str = "V" + sxi_lens3_voltage: float = 0.0 + sxi_lens3_voltage_units: str = "V" + sxi_lens4_voltage: float = 0.0 + sxi_lens4_voltage_units: str = "V" + sxi_lens5_voltage: float = 0.0 + sxi_lens5_voltage_units: str = "V" + sxi_rotator: float = 0.0 + sxi_rotator_units: str = "" + sxi_lens_bias_voltage: float = 0.0 + sxi_lens_bias_voltage_units: str = "V" + sxi_shutter_bias: bool = False + sxi_shutter_bias_voltage: float = 0.0 + sxi_shutter_bias_voltage_units: str = "V" + sxi_display_mode: int = 0 + detector_acquisition_time: float = 0.0 + detector_acquisition_time_units: str = "s" + number_of_channels: int = 0 + channel_1_info: list = field(default_factory=list) + channel_2_info: list = field(default_factory=list) + channel_3_info: list = field(default_factory=list) + channel_4_info: list = field(default_factory=list) + channel_5_info: list = field(default_factory=list) + channel_6_info: list = field(default_factory=list) + channel_7_info: list = field(default_factory=list) + channel_8_info: list = field(default_factory=list) + channel_9_info: list = field(default_factory=list) + channel_10_info: list = field(default_factory=list) + channel_11_info: list = field(default_factory=list) + channel_12_info: list = field(default_factory=list) + channel_13_info: list = field(default_factory=list) + channel_14_info: list = field(default_factory=list) + channel_15_info: list = field(default_factory=list) + channel_16_info: list = field(default_factory=list) + channel_17_info: list = field(default_factory=list) + channel_18_info: list = field(default_factory=list) + channel_19_info: list = field(default_factory=list) + channel_20_info: list = field(default_factory=list) + channel_21_info: list = field(default_factory=list) + channel_22_info: list = field(default_factory=list) + channel_23_info: list = field(default_factory=list) + channel_24_info: list = field(default_factory=list) + channel_25_info: list = field(default_factory=list) + channel_26_info: list = field(default_factory=list) + channel_27_info: list = field(default_factory=list) + channel_28_info: list = field(default_factory=list) + channel_29_info: list = field(default_factory=list) + channel_30_info: list = field(default_factory=list) + channel_31_info: list = field(default_factory=list) + channel_32_info: list = field(default_factory=list) + stage_positions: dict = field(default_factory=dict) + stage_current_rotation_speed: float = 0.0 + stage_current_rotation_speed_units: str = "" + + defect_positioner_id: int = 0 + defect_positioner_comment: str = "" + defect_positioner_u: float = 0.0 + defect_positioner_u_units: str = "mm" + defect_positioner_v: float = 0.0 + defect_positioner_v_units: str = "mm" + defect_positioner_x: float = 0.0 + defect_positioner_x_units: str = "mm" + defect_positioner_y: float = 0.0 + defect_positioner_y_units: str = "mm" + defect_positioner_z: float = 0.0 + defect_positioner_z_units: str = "mm" + defect_positioner_tilt: float = 0.0 + defect_positioner_tilt_units: str = "mm" + defect_positioner_rotation: float = 0.0 + defect_positioner_rotation_units: str = "mm" + defect_positioner_alignment: str = "" + defect_positioner_reference_image: str = "" + + gcib_sputter_rate: float = 0.0 + gcib_sputter_rate_units: str = "A/s" + gcib_high_voltage: float = 0.0 + gcib_high_voltage_units: str = "V" + gcib_ionization: float = 0.0 + gcib_ionization_units: str = "V" + gcib_extractor: float = 0.0 + gcib_extractor_units: str = "V" + gcib_raster_size: dict = field(default_factory=dict) + gcib_raster_offset: dict = field(default_factory=dict) + gcib_wien_filter_voltage: float = 0.0 + gcib_wien_filter_voltage_units: str = "V" + gcib_bend_voltage: float = 0.0 + gcib_bend_voltage_units: str = "V" + gcib_emission: float = 0.0 + gcib_emission_units: str = "A" + gcib_magnet_current: float = 0.0 + gcib_magnet_current_units: str = "A" + gcib_objective: float = 0.0 + gcib_objective_units: str = "" + gcib_focus: float = 0.0 + gcib_focus_units: str = "" + gcib_gas_pressure: float = 0.0 + gcib_gas_pressure_units: str = "" + gcib_cluster_size: float = 0.0 + gcib_cluster_size_units: str = "" + gcib_energy_per_atom: float = 0.0 + gcib_energy_per_atom_units: str = "" + + deconvolution: bool = False + deconvolution_pass_energy: float = 0.0 + deconvolution_pass_energy_units: str = "" + auto_flood_gun: bool = False + auto_neutral_ion_source: bool = False + presputter: bool = False + + +@dataclass +class PhiSpectralRegion(PhiDataclass): + """An object to store the PHI Versaprobe metadata.""" + + full_region: bool = False + region_id: int = 0 + region_definition: str = "" + spectrum_type: str = "" + region_definition2: str = "" + region_background: str = "" + region_hero: str = "" + region_ir: str = "" + n_values: int = 0 + energy: np.ndarray = field(default_factory=lambda: np.zeros(0)) + dwell_time: float = 0.0 + dwell_time_units: str = "s" + pass_energy: float = 0.0 + pass_energy_units: str = "eV" + + +@dataclass +class PhiSpatialArea(PhiDataclass): + """An object to store the PHI Versaprobe metadata.""" + + area_id: int = 0 + area_definition: str = "" + area_description: str = "" + area_hr_photo_correction: str = "" From ced4310ce0c9fb783d5a23aa0d751c8437fcefa7 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 16:55:48 +0100 Subject: [PATCH 04/35] add missing __init__ file --- pynxtools_xps/phi/__init__.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) create mode 100644 pynxtools_xps/phi/__init__.py diff --git a/pynxtools_xps/phi/__init__.py b/pynxtools_xps/phi/__init__.py new file mode 100644 index 00000000..db96892b --- /dev/null +++ b/pynxtools_xps/phi/__init__.py @@ -0,0 +1,17 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# From 1d67eb5c6d878a01d96e239c9e24bd1f66336dc9 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 16:57:32 +0100 Subject: [PATCH 05/35] use XPS data class in Phi reader --- pynxtools_xps/phi/phi_data_model.py | 27 ++++----------------------- 1 file changed, 4 insertions(+), 23 deletions(-) diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py index 19f84456..4c9e43ed 100644 --- a/pynxtools_xps/phi/phi_data_model.py +++ b/pynxtools_xps/phi/phi_data_model.py @@ -24,30 +24,11 @@ import numpy as np - -@dataclass -class PhiDataclass: - """Generic class to hold validation method.""" - - def validate_types(self): - ret = True - for field_name, field_def in self.__dataclass_fields__.items(): - actual_type = type(getattr(self, field_name)) - if actual_type != field_def.type: - print(f"\t{field_name}: '{actual_type}' instead of '{field_def.type}'") - ret = False - return ret - - def __post_init__(self): - if not self.validate_types(): - raise ValueError("Wrong types") - - def dict(self): - return self.__dict__.copy() +from pynxtools_xps.reader_utils import XpsDataclass @dataclass -class PhiMetadata(PhiDataclass): +class PhiMetadata(XpsDataclass): """An object to store the PHI Versaprobe metadata.""" platform: str = "" @@ -354,7 +335,7 @@ class PhiMetadata(PhiDataclass): @dataclass -class PhiSpectralRegion(PhiDataclass): +class PhiSpectralRegion(XpsDataclass): """An object to store the PHI Versaprobe metadata.""" full_region: bool = False @@ -374,7 +355,7 @@ class PhiSpectralRegion(PhiDataclass): @dataclass -class PhiSpatialArea(PhiDataclass): +class PhiSpatialArea(XpsDataclass): """An object to store the PHI Versaprobe metadata.""" area_id: int = 0 From dfc65c564d24f93b186582bb7fdbab19125a4d07 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 16:59:18 +0100 Subject: [PATCH 06/35] enable Phi metadata in Vamas reader --- pynxtools_xps/vms/vamas.py | 40 ++++++++++++++++++-------------------- 1 file changed, 19 insertions(+), 21 deletions(-) diff --git a/pynxtools_xps/vms/vamas.py b/pynxtools_xps/vms/vamas.py index 97c2e160..5d6cbc07 100644 --- a/pynxtools_xps/vms/vamas.py +++ b/pynxtools_xps/vms/vamas.py @@ -31,7 +31,7 @@ from pynxtools_xps.vms.vamas_data_model import VamasHeader, VamasBlock from pynxtools_xps.vms.casa_data_model import CasaProcess -# from pynxtools_xps.phi.spe_pro_phi import PhiParser +from pynxtools_xps.phi.spe_pro_phi import PhiParser from pynxtools_xps.reader_utils import ( XPSMapper, @@ -855,7 +855,7 @@ def handle_header_comments(self, comment_list: List[str]): special_keys = { "Casa Info Follows": self._handle_casa_header, "SpecsLab Prodigy": self._handle_prodigy_header, - # "SOFH": self._handle_phi_header, + "SOFH": self._handle_phi_header, } for keyword, handle_func in special_keys.items(): @@ -904,25 +904,23 @@ def _handle_prodigy_header(self, comment_line: str): """Get information about SpecsLab Prodigy version.""" return {"prodigy_version": comment_line.split("Version")[1].strip()} - # ============================================================================= - # def _handle_phi_header(self, comment_list: List[str]): - # """Get metadta from Phi system.""" - # phi_parser = PhiParser() - # phi_parser.parse_header_into_metadata(comment_list) - # - # phi_comments = phi_parser.metadata.dict() - # - # regions = phi_parser.parse_spectral_regions(comment_list) - # areas = phi_parser.parse_spatial_areas(comment_list) - # - # for region in regions: - # for area in areas: - # concatenated = {**region.dict(), **area.dict()} - # - # phi_comments.update(concatenated) - # - # return phi_comments - # ============================================================================= + def _handle_phi_header(self, comment_list: List[str]): + """Get metadta from Phi system.""" + phi_parser = PhiParser() + phi_parser.parse_header_into_metadata(comment_list) + + phi_comments = phi_parser.metadata.dict() + + regions = phi_parser.parse_spectral_regions(comment_list) + areas = phi_parser.parse_spatial_areas(comment_list) + + for region in regions: + for area in areas: + concatenated = {**region.dict(), **area.dict()} + + phi_comments.update(concatenated) + + return phi_comments def handle_block_comments(self, comment_list: List[str]): """Handle comments (incl. Casa fitting) for each block.""" From a82c2e49110cbdb622f1383cb630abbaf92febb0 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 17:08:18 +0100 Subject: [PATCH 07/35] make vamas reader mypy-comptible --- pynxtools_xps/vms/vamas.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pynxtools_xps/vms/vamas.py b/pynxtools_xps/vms/vamas.py index 5d6cbc07..fe51e4b5 100644 --- a/pynxtools_xps/vms/vamas.py +++ b/pynxtools_xps/vms/vamas.py @@ -879,7 +879,7 @@ def handle_header_comments(self, comment_list: List[str]): special_comments = comment_list[index : end_index + 1] # type: ignore[assignment] del comment_list[index : end_index + 1] - comments.update(handle_func(special_comments)) + comments.update(handle_func(special_comments)) # type: ignore[operator] # Handle non-special comments. for line in comment_list: From 2449b66c0c19391888fb2a6891e3b89418017906 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 18 Mar 2024 18:50:49 +0100 Subject: [PATCH 08/35] parse files with multiply repeated spectra --- pynxtools_xps/phi/phi_data_model.py | 1 + pynxtools_xps/phi/spe_pro_phi.py | 82 +++++++++++++++++++---------- 2 files changed, 55 insertions(+), 28 deletions(-) diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py index 4c9e43ed..a84bc029 100644 --- a/pynxtools_xps/phi/phi_data_model.py +++ b/pynxtools_xps/phi/phi_data_model.py @@ -352,6 +352,7 @@ class PhiSpectralRegion(XpsDataclass): dwell_time_units: str = "s" pass_energy: float = 0.0 pass_energy_units: str = "eV" + energy_type: str = "kinetic" @dataclass diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 69a4d4d3..76a7343b 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -584,6 +584,7 @@ def __init__(self): """ self.raw_data: str = "" self.spectra = [] + self.metadata = PhiMetadata() self.binary_header_length = 4 @@ -980,8 +981,9 @@ def parse_spectral_regions(self, header): stop = float(def_split[7]) region.dwell_time = float(def_split[9]) region.pass_energy = float(def_split[-2]) + region.energy_type = "kinetic" - region.energy = np.flip(safe_arange_with_edges(stop, start, step)) + region.energy = safe_arange_with_edges(stop, start, step) region.validate_types() @@ -1042,8 +1044,7 @@ def add_regions_and_areas_to_spectra(self, regions, areas): for region in regions: for area in areas: concatenated = {**region.dict(), **area.dict()} - - self.spectra += [concatenated] + self.spectra += [concatenated] def parse_binary_header(self, binary_data): """ @@ -1068,12 +1069,15 @@ def parse_binary_header(self, binary_data): spectrum_header = struct.unpack( "I" * self.spectra_header_length, binary_data[start:stop] ) - n_values = spectrum_header[8] + spectrum.update( { "binary_header": binary_header, "spectrum_header": np.array(spectrum_header), - "n_values": n_values, + "n_values": spectrum_header[8], + "n_scans": spectrum_header[9], + "binary_start": spectrum_header[23], + "binary_len": spectrum_header[22], } ) @@ -1087,20 +1091,35 @@ def parse_data_into_spectra(self, binary_data): Binary XPS data, format is 64 bit float. """ - offset = self.spectra_header_length + self.binary_header_length - print(offset) - for i, spectrum in enumerate(self.spectra): - n_values = spectrum["n_values"] - print(f"n_values: {n_values}") - start = (i + 1) * offset * self.float_buffer - stop = (i + 1) * (n_values + offset) * self.float_buffer - print(f"start: {start}", f"stop: {stop}") + spectrum["data"] = {} + start = spectrum["binary_start"] + stop = start + spectrum["binary_len"] binary_spectrum_data = binary_data[start:stop] - print(f"bin data len: {len(binary_spectrum_data)}") - print(f"data len: {len(binary_spectrum_data)/self.float_buffer}\n") - spectrum["data"] = self._parse_binary_data(binary_spectrum_data) + binary_spectrum_length = spectrum["n_values"] * self.float_buffer + + for scan_no in range(spectrum["n_scans"]): + spec_start = i * binary_spectrum_length + spec_stop = (i + 1) * binary_spectrum_length + scan_data = binary_spectrum_data[spec_start:spec_stop] + + spectrum["data"][f"scan_{scan_no}"] = self._parse_binary_data(scan_data) + + # ============================================================================= + # import matplotlib.pyplot as plt + # all_scan_data = [ + # np.array(value) + # for key, value in spectrum["data"].items() + # #if scan_key.split("_")[0] in key + # ] + # + # averaged_spectra = np.mean(all_scan_data, axis=0) + # + # plt.plot(spectrum["energy"], averaged_spectra) + # plt.title(spectrum["spectrum_type"]) + # plt.show() + # ============================================================================= def _parse_binary_data(self, binary_spectrum_data): """ @@ -1129,10 +1148,6 @@ def _parse_binary_data(self, binary_spectrum_data): parsed_data.append( struct.unpack_from(" Date: Tue, 19 Mar 2024 12:00:31 +0100 Subject: [PATCH 09/35] improved parsing of binary data --- pynxtools_xps/phi/spe_pro_phi.py | 101 +++++++++++++++---------------- pynxtools_xps/reader_utils.py | 12 ++-- 2 files changed, 56 insertions(+), 57 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 76a7343b..014bcada 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -480,7 +480,6 @@ def construct_data(self): } for spectrum in spectra: - spectrum["group_name"] = "entry0" self._update_xps_dict_with_spectrum(spectrum, key_map) def _update_xps_dict_with_spectrum(self, spectrum, key_map): @@ -489,8 +488,13 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): """ # pylint: disable=too-many-locals,duplicate-code - group_parent = f'{self._root_path}/RegionGroup_{spectrum["group_name"]}' - region_parent = f'{group_parent}/regions/RegionData_{spectrum["spectrum_type"]}' + try: + group_parent = f'{self._root_path}/Group_{spectrum["group_name"]}' + region_parent = f'{group_parent}/regions/Region_{spectrum["spectrum_type"]}' + except KeyError: + region_parent = ( + f'{self._root_path}/regions/Region_{spectrum["spectrum_type"]}' + ) file_parent = f"{region_parent}/file_info" instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" @@ -530,44 +534,36 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): # Create keys for writing to data and detector entry = construct_entry_name(region_parent) - scan_key = construct_data_key(spectrum) - detector_data_key_child = construct_detector_data_key(spectrum) - detector_data_key = f'{path_map["detector"]}/{detector_data_key_child}/counts' + cycle_key = "cycle0" energy = np.array(spectrum["energy"]) - intensity = np.array(spectrum["data"]) if entry not in self._xps_dict["data"]: self._xps_dict["data"][entry] = xr.Dataset() - # Write averaged cycle data to 'data'. - all_scan_data = [ - np.array(value) - for key, value in self._xps_dict["data"][entry].items() - if scan_key.split("_")[0] in key - ] - - # Write averaged cycle data to 'data'. + # Write averaged data to 'data'. + all_scan_data = [np.array(value) for key, value in spectrum["data"].items()] averaged_scans = np.mean(all_scan_data, axis=0) - if averaged_scans.size == 1: - # on first scan in cycle - averaged_scans = intensity - try: - self._xps_dict["data"][entry][scan_key.split("_")[0]] = xr.DataArray( - data=averaged_scans, - coords={"energy": energy}, - ) - except ValueError: - pass + self._xps_dict["data"][entry][cycle_key] = xr.DataArray( + data=averaged_scans, + coords={"energy": energy}, + ) # Write scan data to 'data'. - self._xps_dict["data"][entry][scan_key] = xr.DataArray( - data=intensity, coords={"energy": energy} - ) + for scan_no, intensity in spectrum["data"].items(): + xarr_key = f"{cycle_key}_{scan_no}" + self._xps_dict["data"][entry][xarr_key] = xr.DataArray( + data=intensity, + coords={"energy": energy}, + ) - # Write raw intensities to 'detector'. - self._xps_dict[detector_data_key] = intensity + # Write raw intensities to 'detector'. + detector_data_key_child = f"cycles/Cycle_0/scans/Scan_{scan_no}" + detector_data_key = ( + f'{path_map["detector"]}/{detector_data_key_child}/counts' + ) + self._xps_dict[detector_data_key] = intensity class PhiParser: # pylint: disable=too-few-public-methods @@ -981,9 +977,9 @@ def parse_spectral_regions(self, header): stop = float(def_split[7]) region.dwell_time = float(def_split[9]) region.pass_energy = float(def_split[-2]) - region.energy_type = "kinetic" + region.energy_type = "binding" - region.energy = safe_arange_with_edges(stop, start, step) + region.energy = np.flip(safe_arange_with_edges(stop, start, step)) region.validate_types() @@ -1092,38 +1088,42 @@ def parse_data_into_spectra(self, binary_data): """ for i, spectrum in enumerate(self.spectra): + # spectrum["n_scans"] = 2 spectrum["data"] = {} start = spectrum["binary_start"] stop = start + spectrum["binary_len"] binary_spectrum_data = binary_data[start:stop] - binary_spectrum_length = spectrum["n_values"] * self.float_buffer + n_values_binary = spectrum["n_values"] * self.float_buffer for scan_no in range(spectrum["n_scans"]): - spec_start = i * binary_spectrum_length - spec_stop = (i + 1) * binary_spectrum_length + spec_start = scan_no * n_values_binary + spec_stop = spec_start + n_values_binary scan_data = binary_spectrum_data[spec_start:spec_stop] - spectrum["data"][f"scan_{scan_no}"] = self._parse_binary_data(scan_data) + spectrum["data"][f"scan_{scan_no}"] = self._parse_binary_scan(scan_data) # ============================================================================= - # import matplotlib.pyplot as plt # all_scan_data = [ # np.array(value) # for key, value in spectrum["data"].items() # #if scan_key.split("_")[0] in key # ] # - # averaged_spectra = np.mean(all_scan_data, axis=0) - # - # plt.plot(spectrum["energy"], averaged_spectra) - # plt.title(spectrum["spectrum_type"]) - # plt.show() + # try: + # import matplotlib.pyplot as plt + # for key, value in spectrum["data"].items(): + # plt.plot(spectrum["energy"], value) + # plt.title(spectrum["spectrum_type"]) + # plt.gca().invert_xaxis() + # plt.show() + # except: + # pass # ============================================================================= - def _parse_binary_data(self, binary_spectrum_data): + def _parse_binary_scan(self, binary_scan_data): """ - For each spectrum, parse the XPS data by unpacking the + For each spectrum scan, parse the XPS data by unpacking the 64 bit floats. Parameters @@ -1140,13 +1140,13 @@ def _parse_binary_data(self, binary_spectrum_data): """ parsed_data = [] - n_values = int(len(binary_spectrum_data) / self.float_buffer) + n_values = int(len(binary_scan_data) / self.float_buffer) for i in range(n_values): start = i * self.float_buffer stop = (i + 1) * self.float_buffer parsed_data.append( - struct.unpack_from(" Date: Thu, 21 Mar 2024 07:48:55 +0100 Subject: [PATCH 10/35] add PHI subreader to file parser --- pynxtools_xps/file_parser.py | 7 +++++-- pynxtools_xps/reader_utils.py | 20 ++++++++++++-------- 2 files changed, 17 insertions(+), 10 deletions(-) diff --git a/pynxtools_xps/file_parser.py b/pynxtools_xps/file_parser.py index 8962ece1..a19a4972 100644 --- a/pynxtools_xps/file_parser.py +++ b/pynxtools_xps/file_parser.py @@ -23,6 +23,7 @@ from typing import List, Dict +from pynxtools_xps.phi.spe_pro_phi import MapperPhi from pynxtools_xps.sle.sle_specs import SleMapperSpecs from pynxtools_xps.txt.txt_scienta import TxtMapperScienta @@ -36,10 +37,12 @@ class XpsDataFileParser: """Class intended for receiving any type of XPS data file.""" - __prmt_file_ext__ = ["sle", "txt", "vms", "xml", "xy"] + __prmt_file_ext__ = ["pro", "spe", "sle", "txt", "vms", "xml", "xy"] __prmt_metadata_file_ext__ = ["slh"] - __vendors__ = ["kratos", "scienta", "specs", "unkwown"] + __vendors__ = ["kratos", "phi", "scienta", "specs", "unkwown"] __prmt_vndr_cls: Dict[str, Dict] = { + "pro": {"phi": MapperPhi}, + "spe": {"phi": MapperPhi}, "sle": {"specs": SleMapperSpecs}, "txt": { "scienta": TxtMapperScienta, diff --git a/pynxtools_xps/reader_utils.py b/pynxtools_xps/reader_utils.py index 449b3ef5..2c37ad64 100644 --- a/pynxtools_xps/reader_utils.py +++ b/pynxtools_xps/reader_utils.py @@ -300,12 +300,16 @@ def construct_entry_name(key): """Construction entry name.""" key_parts = key.split("/") - if len(key_parts) == 5: - # entry example : sample__name_of_scan_region - return ( - f'{key_parts[2].split("_", 1)[1]}' f"__" f'{key_parts[4].split("_", 1)[1]}' - ) - elif len(key_parts) == 4: - # entry example : name_of_scan_region - return key_parts[3].split("_", 1)[1] + if key_parts and len(key_parts) > 1: + if len(key_parts) == 4: + # entry example : name_of_scan_region + return key_parts[3].split("_", 1)[1] + + else: + # entry example : sample__name_of_scan_region + return ( + f'{key_parts[2].split("_", 1)[1]}' + f"__" + f'{key_parts[4].split("_", 1)[1]}' + ) return "" From 170b1d38132edd86f058b5ec6566cdbb108eab0d Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 21 Mar 2024 10:15:49 +0100 Subject: [PATCH 11/35] take out constant dictionaries --- pynxtools_xps/phi/spe_pro_phi.py | 462 ++++++++++++++++--------------- 1 file changed, 239 insertions(+), 223 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 014bcada..17ef4a7f 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -26,14 +26,13 @@ import copy import datetime import struct +from typing import Any, Dict, List, Union import xarray as xr import numpy as np from pynxtools_xps.reader_utils import ( XPSMapper, construct_entry_name, - construct_data_key, - construct_detector_data_key, safe_arange_with_edges, ) @@ -43,6 +42,201 @@ PhiSpatialArea, ) +SETTINGS_MAP: Dict[str, str] = { + "FileDesc": "file_description", + "acq_filename": "acquisition_filename", + "acq_file_date": "acquisition_file_date", + "institution": "vendor", + "operator": "user_name", + "experiment_i_d": "experiment_id", + "analyser_work_fcn": "analyser_work_function", + "analyser_retard_gain": "analyser_retardation_gain", + "reg_image_interval": "register_image_interval", + "reg_image_mode": "register_image_mode", + "reg_image_last": "register_image_last", + "platen_i_d": "platen_id", + "s_x_i_filename": "sxi_filename", + "intensity_recal": "intensity_recalibration", + "intensity_cal_coeff": "intensity_calibration_coefficients", + "energy_recal": "energy_recalibration", + "s_c_a_multiplier_voltage": "sca_multiplier_voltage", + "C60IonGun": "c60_ion_gun", + "t_f_c_parameters": "tfc_parameters", + "image_size_x_y": "image_size", + "float_volt": "float_voltage", + "float_enable": "float_enabled", + "grid_volt": "grid_voltage", + "condensor_volt": "condenser_lens_voltage", + "objective_volt": "objective_lens_voltage", + "bend_volt": "bend_voltage", + "neutral_float_volt": "neutral_float_voltage", + "neutral_float_enable": "neutral_float_enabled", + "neutral_grid_volt": "neutral_grid_voltage", + "neutral_condensor_volt": "neutral_condenser_lens_voltage", + "neutral_objective_volt": "neutral_objective_lens_voltage", + "neutral_bend_volt": "neutral_bend_voltage", + "no_d_p_data_cyc": "no_depth_profile_data_cycles", + "no_pre_sputter_cyc": "no_pre_sputter_cycles", + "sample_rotation": "profiling_sample_rotation", + "depth_recal": "profiling_depth_recalibration", + "sputter_mode": "profiling_sputter_mode", + "no_depth_reg": "profiling_no_depth_regions", + "depth_cal_def": "depth_calibration_definition", + "analyser_mode": "energy_scan_mode", + "surv_num_cycles": "survey_num_of_cycles", + "surv_time_per_step": "survey_dwell_time", + "no_spectral_reg_full": "no_spectral_regions_full", + "no_spectral_region": "no_spectral_regions", + "spectral_reg_def_full": "spectral_region_definition_full", + "spectral_reg_def2_full": "spectral_region_definition2_full", + "spectral_reg_background_full": "spectral_region_background_full", + "spectral_reg_hero_full": "spectral_region_hero_full", + "spectral_reg_i_r_full": "spectral_region_ir_full", + "no_spectral_reg": "no_spectral_regions", + "spectral_reg_def": "spectral_region_definition", + "spectral_reg_def2": "spectral_region_definition2", + "spectral_reg_background": "spectral_region_background", + "spectral_reg_hero": "spectral_region_hero", + "spectral_reg_i_r": "spectral_region_ir", + "no_spatial_area": "no_spatial_areas", + "spatial_area_def": "spatial_area_definition", + "spatial_h_r_photo_cor": "spatial_hr_photo_correction", + "xray_offset_in_um": "xray_offset", + "xray_mag_factor": "xray_magnification_factor", + "xray_rotation_in_deg": "xray_rotation", + "xray_setting": "xray_settings", + "neutralizer_current": "flood_gun_current", + "neutralizer_energy": "flood_gun_energy", + "flood_gun_filament": "flood_gun_filament_current", + "detector _acq _time": "detector_acquisition_time", + "number _of _channels": "number_of_channels", + "stage_position": "stage_positions", + "defect_positioner_i_d": "defect_positioner_id", + "defect_positioner_aligment": "defect_positioner_alignment", + "gcib_beam": "gcib_high_voltage", + "gcib_wien": "gcib_wien_filter_voltage", + "gcib_bend": "gcib_bend_voltage", + "gcib_magnet": "gcib_magnet_current", + "auto_e_gun_neut": "auto_flood_gun", + "auto_ion_neut": "auto_neutral_ion_source", +} + +KEYS_WITH_UNITS: List[str] = [ + "analyser_work_function", + "source_analyser_angle", + "analyser_solid_angle", + "scan_deflection_span_x", + "scan_deflection_span_y", + "scan_deflection_offset_x", + "scan_deflection_offset_y", + "sca_multiplier_voltage", + "delay_before_acquire", + "sputter_current", + "sputter_rate", + "sputter_energy", + "float_voltage", + "target_sputter_time", + "sputter_emission", + "grid_voltage", + "condenser_lens_voltage", + "objective_lens_voltage", + "bend_voltage", + "deflection_bias", + "ion_gun_gas_pressure", + "sputter_emission", + "deflection_bias", + "neutral_current", + "neutral_rate", + "neutral_energy", + "neutral_float_voltage", + "neutral_grid_voltage", + "neutral_condenser_lens_voltage", + "neutral_objective_lens_voltage", + "neutral_bend_voltage", + "neutral_target_timed_on_time", + "neutral_emission", + "neutral_deflection_bias", + "neutral_ion_gun_gas_pressure", + "profiling_sputter_delay", + "survey_dwell_time", + "xray_anode_power", + "xray_power", + "xray_beam_voltage", + "xray_beam_diameter", + "xray_condenser_lens_voltage", + "xray_objective_coil_current", + "xray_blanking_voltage", + "xray_filament_current", + "xray_offset", + "xray_rotation", + "xray_emission_current", + "xray_max_filament_current", + "flood_gun_current", + "flood_gun_energy", + "flood_gun_extractor", + "flood_gun_filament_current", + "flood_gun_pulse_length", + "flood_gun_time_per_step", + "flood_gun_ramp_rate", + "sxi_binding_energy", + "sxi_pass_energy", + "sxi_lens2_voltage", + "sxi_lens3_voltage", + "sxi_lens4_voltage", + "sxi_lens5_voltage", + "sxi_rotator", + "sxi_lens_bias_voltage", + "sxi_shutter_bias_voltage", + "detector_acquisition_time", + "stage_current_rotation_speed", + "defect_positioner_u", + "defect_positioner_v", + "defect_positioner_x", + "defect_positioner_y", + "defect_positioner_z", + "defect_positioner_tilt", + "defect_positioner_rotation", + "gcib_sputter_rate", + "gcib_high_voltage", + "gcib_ionization", + "gcib_extractor", + "gcib_wien_filter_voltage", + "gcib_bend_voltage", + "gcib_emission", + "gcib_magnet_current", + "gcib_focus", + "gcib_objective", + "gcib_focus", + "gcib_gas_pressure", + "gcib_cluster_size", + "gcib_energy_per_atom", + "deconvolution_pass_energy", +] + +UNIT_MISSING: Dict[str, str] = { + "grid_voltage": "V", + "condenser_lens_voltage": "V", + "objective_lens_voltage": "V", + "bend_voltage": "V", + "neutral_grid_voltage": "V", + "neutral_condenser_lens_voltage": "V", + "neutral_objective_lens_voltage": "V", + "stage_current_rotation_speed": "degree/s", + "neutral_bend_voltage": "V", + "defect_positioner_u": "mm", + "defect_positioner_v": "mm", + "defect_positioner_x": "mm", + "defect_positioner_y": "mm", + "defect_positioner_z": "mm", + "defect_positioner_tilt": "degree", + "defect_positioner_rotation": "degree", + "profiling_sputter_delay": "s", + "scan_deflection_span_x": "mm", + "scan_deflection_span_y": "mm", + "scan_deflection_offset_x": "mm", + "scan_deflection_offset_y": "mm", +} + class MapperPhi(XPSMapper): """ @@ -90,42 +284,44 @@ def construct_data(self): key_map = { "user": [ - "user_name", + "user_name", # ], "instrument": [ - "bias_box_mode", - "instrument_model", - "vendor", + "bias_box_mode", # + "instrument_model", # + "vendor", # "sca_multiplier_voltage", "sca_multiplier_voltage/@units", - "source_analyser_angle", - "source_analyser_angle/@units", + "source_analyser_angle", # + "source_analyser_angle/@units", # ], "source": [ "scan_deflection_offset_x", - "scan_deflection_offset_y", + "scan_deflection_offset_x/@units", + "scan_deflection_offset_y/@units", + "scan_deflection_offset_x/@units", "scan_deflection_span_x", + "scan_deflection_span_x/@units", "scan_deflection_span_y", - "xray_anode_material", + "scan_deflection_span_y/@units", + "xray_anode_material", # "xray_anode_position", - "xray_beam_diameter", - "xray_beam_diameter/@units", - "xray_beam_voltage", - "xray_beam_voltage/@units", - "xray_blanking_voltage", - "xray_blanking_voltage/@units", - "xray_condenser_lens_voltage", - "xray_condenser_lens_voltage/@units", + "xray_beam_voltage", # + "xray_beam_voltage/@units", # + "xray_blanking_voltage", # + "xray_blanking_voltage/@units", # + "xray_condenser_lens_voltage", # + "xray_condenser_lens_voltage/@units", # "xray_delay_factor_x", "xray_delay_factor_y", - "xray_emission_control", - "xray_emission_current", - "xray_emission_current/@units", + "xray_emission_control", # + "xray_emission_current", # + "xray_emission_current/@units", # "xray_filament_current", "xray_filament_current/@units", - "xray_high_power", - "xray_high_voltage", - "xray_high_voltage/@units", + "xray_high_power", # + "xray_high_voltage", # + "xray_high_voltage/@units", # "xray_interlace_interval", "xray_magnification_factor_x", "xray_magnification_factor_y", @@ -136,22 +332,22 @@ def construct_data(self): "xray_objective_coil_current/@units", "xray_offset", "xray_offset/@units", - "xray_power", - "xray_power/@units", + "xray_power", # + "xray_power/@units", # "xray_rotation", "xray_rotation/@units", - "xray_spot_size", - "xray_spot_size/@units", "xray_step_delay_read_beam", "xray_steps_per_diameter", "xray_stigmator_x", "xray_stigmator_y", ], "beam": [ - "xray_beam_diameter", - "xray_beam_diameter/@units", - "xray_energy", - "xray_energy/@units", + "xray_beam_diameter", # + "xray_beam_diameter/@units", # + "xray_energy", # + "xray_energy/@units", # + "xray_spot_size", # + "xray_spot_size/@units", # ], "analyser": [ "analyser_retardation_gain", @@ -448,7 +644,7 @@ def construct_data(self): "region_id", "region_ir", "survey_num_of_cycles", - "technique", + "technique", # "technique_ex", "tfc_parameters", "xps_scan_mode", @@ -590,173 +786,6 @@ def __init__(self): self.binary_header = None self.spectra_header = None - self.settings_map = { - "FileDesc": "file_description", - "acq_filename": "acquisition_filename", - "acq_file_date": "acquisition_file_date", - "institution": "vendor", - "operator": "user_name", - "experiment_i_d": "experiment_id", - "analyser_work_fcn": "analyser_work_function", - "analyser_retard_gain": "analyser_retardation_gain", - "reg_image_interval": "register_image_interval", - "reg_image_mode": "register_image_mode", - "reg_image_last": "register_image_last", - "platen_i_d": "platen_id", - "s_x_i_filename": "sxi_filename", - "intensity_recal": "intensity_recalibration", - "intensity_cal_coeff": "intensity_calibration_coefficients", - "energy_recal": "energy_recalibration", - "s_c_a_multiplier_voltage": "sca_multiplier_voltage", - "C60IonGun": "c60_ion_gun", - "t_f_c_parameters": "tfc_parameters", - "image_size_x_y": "image_size", - "float_volt": "float_voltage", - "float_enable": "float_enabled", - "grid_volt": "grid_voltage", - "condensor_volt": "condenser_lens_voltage", - "objective_volt": "objective_lens_voltage", - "bend_volt": "bend_voltage", - "neutral_float_volt": "neutral_float_voltage", - "neutral_float_enable": "neutral_float_enabled", - "neutral_grid_volt": "neutral_grid_voltage", - "neutral_condensor_volt": "neutral_condenser_lens_voltage", - "neutral_objective_volt": "neutral_objective_lens_voltage", - "neutral_bend_volt": "neutral_bend_voltage", - "no_d_p_data_cyc": "no_depth_profile_data_cycles", - "no_pre_sputter_cyc": "no_pre_sputter_cycles", - "sample_rotation": "profiling_sample_rotation", - "depth_recal": "profiling_depth_recalibration", - "sputter_mode": "profiling_sputter_mode", - "no_depth_reg": "profiling_no_depth_regions", - "depth_cal_def": "depth_calibration_definition", - "analyser_mode": "energy_scan_mode", - "surv_num_cycles": "survey_num_of_cycles", - "surv_time_per_step": "survey_dwell_time", - "no_spectral_reg_full": "no_spectral_regions_full", - "no_spectral_region": "no_spectral_regions", - "spectral_reg_def_full": "spectral_region_definition_full", - "spectral_reg_def2_full": "spectral_region_definition2_full", - "spectral_reg_background_full": "spectral_region_background_full", - "spectral_reg_hero_full": "spectral_region_hero_full", - "spectral_reg_i_r_full": "spectral_region_ir_full", - "no_spectral_reg": "no_spectral_regions", - "spectral_reg_def": "spectral_region_definition", - "spectral_reg_def2": "spectral_region_definition2", - "spectral_reg_background": "spectral_region_background", - "spectral_reg_hero": "spectral_region_hero", - "spectral_reg_i_r": "spectral_region_ir", - "no_spatial_area": "no_spatial_areas", - "spatial_area_def": "spatial_area_definition", - "spatial_h_r_photo_cor": "spatial_hr_photo_correction", - "xray_offset_in_um": "xray_offset", - "xray_mag_factor": "xray_magnification_factor", - "xray_rotation_in_deg": "xray_rotation", - "xray_setting": "xray_settings", - "neutralizer_current": "flood_gun_current", - "neutralizer_energy": "flood_gun_energy", - "flood_gun_filament": "flood_gun_filament_current", - "detector _acq _time": "detector_acquisition_time", - "number _of _channels": "number_of_channels", - "stage_position": "stage_positions", - "defect_positioner_i_d": "defect_positioner_id", - "defect_positioner_aligment": "defect_positioner_alignment", - "gcib_beam": "gcib_high_voltage", - "gcib_wien": "gcib_wien_filter_voltage", - "gcib_bend": "gcib_bend_voltage", - "gcib_magnet": "gcib_magnet_current", - "auto_e_gun_neut": "auto_flood_gun", - "auto_ion_neut": "auto_neutral_ion_source", - } - - self.keys_with_units = [ - "analyser_work_function", - "source_analyser_angle", - "analyser_solid_angle", - "sca_multiplier_voltage", - "delay_before_acquire", - "sputter_current", - "sputter_rate", - "sputter_energy", - "float_voltage", - "target_sputter_time", - "sputter_emission", - "grid_voltage", - "condenser_lens_voltage", - "objective_lens_voltage", - "bend_voltage", - "deflection_bias", - "ion_gun_gas_pressure", - "sputter_emission", - "deflection_bias", - "neutral_current", - "neutral_rate", - "neutral_energy", - "neutral_float_voltage", - "neutral_grid_voltage", - "neutral_condenser_lens_voltage", - "neutral_objective_lens_voltage", - "neutral_bend_voltage", - "neutral_target_timed_on_time", - "neutral_emission", - "neutral_deflection_bias", - "neutral_ion_gun_gas_pressure", - "profiling_sputter_delay", - "survey_dwell_time", - "xray_anode_power", - "xray_power", - "xray_beam_voltage", - "xray_beam_diameter", - "xray_condenser_lens_voltage", - "xray_objective_coil_current", - "xray_blanking_voltage", - "xray_filament_current", - "xray_offset", - "xray_rotation", - "xray_emission_current", - "xray_max_filament_current", - "flood_gun_current", - "flood_gun_energy", - "flood_gun_extractor", - "flood_gun_filament_current", - "flood_gun_pulse_length", - "flood_gun_time_per_step", - "flood_gun_ramp_rate", - "sxi_binding_energy", - "sxi_pass_energy", - "sxi_lens2_voltage", - "sxi_lens3_voltage", - "sxi_lens4_voltage", - "sxi_lens5_voltage", - "sxi_rotator", - "sxi_lens_bias_voltage", - "sxi_shutter_bias_voltage", - "detector_acquisition_time", - "stage_current_rotation_speed", - "defect_positioner_u", - "defect_positioner_v", - "defect_positioner_x", - "defect_positioner_y", - "defect_positioner_z", - "defect_positioner_tilt", - "defect_positioner_rotation", - "gcib_sputter_rate", - "gcib_high_voltage", - "gcib_ionization", - "gcib_extractor", - "gcib_wien_filter_voltage", - "gcib_bend_voltage", - "gcib_emission", - "gcib_magnet_current", - "gcib_focus", - "gcib_objective", - "gcib_focus", - "gcib_gas_pressure", - "gcib_cluster_size", - "gcib_energy_per_atom", - "deconvolution_pass_energy", - ] - def parse_file(self, file, **kwargs): """ Parse the .xy file into a list of dictionaries. @@ -883,7 +912,7 @@ def map_keys(key, channel_count): key = key.replace(old_key, new_key) try: - key = self.settings_map[key] + key = SETTINGS_MAP[key] except KeyError: pass @@ -906,12 +935,13 @@ def map_keys(key, channel_count): if key in datacls_fields: field_type = type(getattr(self.metadata, key)) - if key in self.keys_with_units: + if key in KEYS_WITH_UNITS: value, unit = self.extract_unit(key, value) setattr(self.metadata, f"{key}_units", unit) if not key.startswith("channel_"): value = self.map_values(key, value, field_type) + else: value = _convert_channel_info(value) @@ -1183,36 +1213,18 @@ def extract_unit(self, key, value): "Percent": "%", "eV/atom": "eV", } - unit_missing = { - "grid_voltage": "V", - "condenser_lens_voltage": "V", - "objective_lens_voltage": "V", - "bend_voltage": "V", - "neutral_grid_voltage": "V", - "neutral_condenser_lens_voltage": "V", - "neutral_objective_lens_voltage": "V", - "stage_current_rotation_speed": "degree/s", - "neutral_bend_voltage": "V", - "defect_positioner_u": "mm", - "defect_positioner_v": "mm", - "defect_positioner_x": "mm", - "defect_positioner_y": "mm", - "defect_positioner_z": "mm", - "defect_positioner_tilt": "degree", - "defect_positioner_rotation": "degree", - "profiling_sputter_delay": "s", - } try: value, unit = value.split(" ") except ValueError: unit = "" + if unit in unit_map: unit = unit_map[unit] if key in special_cases: unit = special_cases[key] - if key in unit_missing: - unit = unit_missing[key] + if key in UNIT_MISSING: + unit = UNIT_MISSING[key] return value, unit @@ -1332,6 +1344,10 @@ def shorten_supkey(supkey): new_key = key.replace("_units", "/@units") flattened_dict[new_key] = flattened_dict.pop(key) + for key in flattened_dict.copy().keys(): + if key in KEYS_WITH_UNITS and f"{key}/@units" not in flattened_dict: + flattened_dict[f"{key}/@units"] = UNIT_MISSING[key] + return flattened_dict From 10b26ff7c4c3cd579b226690bc1f5ca51273ef32 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 21 Mar 2024 12:16:14 +0100 Subject: [PATCH 12/35] allow for double or floating precision --- pynxtools_xps/phi/spe_pro_phi.py | 53 +++++++++++++++++++++++--------- 1 file changed, 38 insertions(+), 15 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 17ef4a7f..8a6da4ff 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -296,16 +296,16 @@ def construct_data(self): "source_analyser_angle/@units", # ], "source": [ - "scan_deflection_offset_x", - "scan_deflection_offset_x/@units", - "scan_deflection_offset_y/@units", - "scan_deflection_offset_x/@units", - "scan_deflection_span_x", - "scan_deflection_span_x/@units", - "scan_deflection_span_y", - "scan_deflection_span_y/@units", + "scan_deflection_span_x", # + "scan_deflection_span_x/@units", # + "scan_deflection_span_y", # + "scan_deflection_span_y/@units", # + "scan_deflection_offset_x", # + "scan_deflection_offset_x/@units", # + "scan_deflection_offset_y/@units", # + "scan_deflection_offset_x/@units", # "xray_anode_material", # - "xray_anode_position", + "xray_anode_position", # "xray_beam_voltage", # "xray_beam_voltage/@units", # "xray_blanking_voltage", # @@ -781,7 +781,7 @@ def __init__(self): self.binary_header_length = 4 self.spectra_header_length = 24 - self.float_buffer = 4 + self.encoding = [" Date: Thu, 21 Mar 2024 13:43:08 +0100 Subject: [PATCH 13/35] remove test from phi parser --- pynxtools_xps/phi/spe_pro_phi.py | 21 --------------------- 1 file changed, 21 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 8a6da4ff..9ed2708e 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -1546,24 +1546,3 @@ def _convert_stage_positions(value): "polar": polar, "polar_units": "degree", } - - -# %% -files = [ - # r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\20240122_SBenz_102_20240122_SBenz_SnO2_10nm.spe", - r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\20240122_SBenz_107_20240122_SBenz_SnO2_10nm_1.pro", - r"C:\Users\pielsticker\Lukas\FAIRMat\user_cases\Benz_PHI_Versaprobe\C0ELR081_033.spe", -] - -if __name__ == "__main__": - raw_data = [] - spectra_header = np.zeros((1, 24)) - - for file in files: - parser = PhiParser() - d = parser.parse_file(file) - raw_data.append(d) - header = np.array([s["spectrum_header"] for s in parser.spectra]) - spectra_header = np.vstack([spectra_header, header]) - - spectra_header = np.delete(spectra_header, (0), axis=0) From b90357d589e16686424ab5fe7241d3b5667484aa Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 21 Mar 2024 13:54:41 +0100 Subject: [PATCH 14/35] add example folder --- examples/phi/README.md | 15 +++++++++++++++ 1 file changed, 15 insertions(+) create mode 100644 examples/phi/README.md diff --git a/examples/phi/README.md b/examples/phi/README.md new file mode 100644 index 00000000..2f14f184 --- /dev/null +++ b/examples/phi/README.md @@ -0,0 +1,15 @@ +# Example for .sle data + +This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (single spectra) files, which is the propietary format of PHI Electronics. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. + +### For the .spe data: +```console_ +user@box:~$ dataconverter test_data.spe eln_data.yaml --reader xps --nxdl NXmpes +``` +### For the .pro data: +```console_ +user@box:~$ dataconverter test_data.pro eln_data.yaml --reader xps --nxdl NXmpes +``` + +## Contact person in FAIRmat for this example +Lukas Pielsticker \ No newline at end of file From 993e0951f2662d1d4b363754009f6727b5ea11fa Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 21 Mar 2024 13:56:58 +0100 Subject: [PATCH 15/35] add x-ray source parameters to config file --- pynxtools_xps/config/config_phi.json | 43 ++++++++++++++++++++++++---- 1 file changed, 37 insertions(+), 6 deletions(-) diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json index 193310ac..7cbd9dfe 100644 --- a/pynxtools_xps/config/config_phi.json +++ b/pynxtools_xps/config/config_phi.json @@ -13,7 +13,7 @@ "entry_identifier":"@eln", "duration":"None", "duration/@units":"s", - "method":"@xps_token:region/analysis_method", + "method":"@xps_token:region/technique", "program_name":"@eln" }, "/ENTRY[entry]/USER[user]":{ @@ -26,17 +26,19 @@ "/ENTRY[entry]/INSTRUMENT[instrument]":{ "@default": "electronanalyser", "device_information":{ - "vendor":"@xps_token:user/vendor", + "vendor":"@xps_token:instrument/vendor", "identifier":"@eln", - "model":"@xps_token:user/instrument_model" + "model":"@xps_token:instrument/instrument_model" }, + "source_analyser_angle":"@xps_token/source_analyser_angle/", + "source_analyser_angle/@units":"@xps_token/source_analyser_angle/@units", "energy_resolution":{ "physical_quantity":"energy", "type":"@eln", "resolution":"@eln", "resolution/@units":"@eln" }, - "source_TYPE[source_probe]":{ + "source_TYPE[xray_source]":{ "type":"@eln", "name":"@xps_token:source/name", "probe":"@eln", @@ -45,7 +47,35 @@ "identifier":"@eln", "model":"@eln" }, - "associated_beam":"@link:/entry/instrument/beam_probe" + "anode_material":"@xps_token:source/xray_anode_material", + "anode_position":"@xps_token:source/xray_anode_position", + "blanking_voltage":"@xps_token:source/xray_blanking_voltage", + "blanking_voltage/@units":"@xps_token:source/xray_blanking_voltage/@units", + "emission_control":"@xps_token:source/xray_emission_control", + "emission_current":"@xps_token:source/xray_emission_current", + "emission_current/@units":"@xps_token:source/xray_emission_current/@units", + "power":"@xps_token:source/xray_power", + "power/@units":"@xps_token:source/xray_power/@units", + "voltage":"@xps_token:source/xray_high_voltage", + "voltage/@units":"@xps_token:source/xray_high_voltage/@units", + "associated_beam":"@link:/entry/instrument/beam_probe", + "LENS_EM[condenser_lens]":{ + "name":"condenser lens", + "voltage":"@xps_token:source/xray_condenser_lens_voltage", + "voltage/@units":"@xps_token:source/xray_condenser_lens_voltage/@units" + }, + "DEFLECTOR[deflector]":{ + "name":"deflector", + "span_x":"@xps_token:source/scan_deflection_span_x", + "span_x/@units":"@xps_token:source/scan_deflection_span_x/@units", + "span_y":"@xps_token:source/scan_deflection_span_y", + "span_y/@units":"@xps_token:source/scan_deflection_span_y/@units", + "offset_x":"@xps_token:source/scan_deflection_offset_x", + "offset_x/@units":"@xps_token:source/scan_deflection_offset_x/@units", + "offset_y":"@xps_token:source/scan_deflection_offset_y", + "offset_y/@units":"@xps_token:source/scan_deflection_offset_y/@units", + + }, }, "beam_TYPE[beam_probe]":{ "distance":"@eln", @@ -56,7 +86,8 @@ "incident_energy_spread/@units":"None", "incident_polarization":"None", "incident_polarization/@units":"None", - "extent":"None", + "extent":"@xps_token:beam/xray_beam_diameter", + "extent/@units":"@xps_token:beam/xray_beam_diameter/@units", "associated_source":"@link:/entry/instrument/source_probe" }, "ELECTRONANALYSER[electronanalyser]":{ From 69604b5617cf12e4717844a70f51a23fb8ef43e2 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Fri, 22 Mar 2024 12:32:44 +0100 Subject: [PATCH 16/35] parse all metadata in config --- pynxtools_xps/config/config_phi.json | 336 +++++++++++++++++++++------ 1 file changed, 271 insertions(+), 65 deletions(-) diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json index 7cbd9dfe..e1beb45f 100644 --- a/pynxtools_xps/config/config_phi.json +++ b/pynxtools_xps/config/config_phi.json @@ -1,20 +1,22 @@ { "/@default":"None", + "/ENTRY[entry]":{ "@default":"data", "definition":"@eln", "definition/@version":"@eln", "title":"@eln", - "start_time":"@eln", + "start_time":"@xps_token:file_info/acquisition_file_date", "end_time":"@eln", + "experiment_identifier":"@xps_token:file_info/acquisition_file_date", "experiment_institution":"@eln", "experiment_facility":"@eln", "experiment_laboratory":"@eln", - "entry_identifier":"@eln", "duration":"None", "duration/@units":"s", "method":"@xps_token:region/technique", - "program_name":"@eln" + "program_name":"@xps_token:file_info/software_version", + "acquisition_filename":"@xps_token:file_info/acquisition_filename", }, "/ENTRY[entry]/USER[user]":{ "name":"@xps_token:user/user_name", @@ -38,44 +40,68 @@ "resolution":"@eln", "resolution/@units":"@eln" }, - "source_TYPE[xray_source]":{ + "source_TYPE[source_xray]":{ "type":"@eln", - "name":"@xps_token:source/name", + "name":"@xps_token:xray_source/name", "probe":"@eln", "device_information":{ "vendor":"@eln", "identifier":"@eln", "model":"@eln" }, - "anode_material":"@xps_token:source/xray_anode_material", - "anode_position":"@xps_token:source/xray_anode_position", - "blanking_voltage":"@xps_token:source/xray_blanking_voltage", - "blanking_voltage/@units":"@xps_token:source/xray_blanking_voltage/@units", - "emission_control":"@xps_token:source/xray_emission_control", - "emission_current":"@xps_token:source/xray_emission_current", - "emission_current/@units":"@xps_token:source/xray_emission_current/@units", - "power":"@xps_token:source/xray_power", - "power/@units":"@xps_token:source/xray_power/@units", - "voltage":"@xps_token:source/xray_high_voltage", - "voltage/@units":"@xps_token:source/xray_high_voltage/@units", + "anode_material":"@xps_token:xray_source/xray_anode_material", + "anode_position":"@xps_token:xray_source/xray_anode_position", + "delay_factor_x":"@xps_token:xray_source/xray_delay_factor_x", + "delay_factor_y":"@xps_token:xray_source/xray_delay_factor_y", + "emission_control":"@xps_token:xray_source/xray_emission_control", + "emission_current":"@xps_token:xray_source/xray_emission_current", + "emission_current/@units":"@xps_token:xray_source/xray_emission_current/@units", + "filament_current":"@xps_token:xray_source/xray_filament_current", + "filament_current/@units":"@xps_token:xray_source/xray_filament_current/@units", + "filament_current_limit":"@xps_token:xray_source/xray_max_filament_current", + "filament_current_limit/@units":"@xps_token:xray_source/xray_max_filament_current/@units", + "magnification_factor_x":"@xps_token:xray_source/xray_magnification_factor_x", + "magnification_factor_y":"@xps_token:xray_source/xray_magnification_factor_y", + "power":"@xps_token:xray_source/xray_power", + "power/@units":"@xps_token:xray_source/xray_power/@units", + "offset":"@xps_token:xray_source/xray_offset", + "offset/@units":"@xps_token:xray_source/xray_offset/@units", + "voltage":"@xps_token:xray_source/xray_high_voltage", + "voltage/@units":"@xps_token:xray_source/xray_high_voltage/@units", "associated_beam":"@link:/entry/instrument/beam_probe", + "LENS_EM[blanking_lens]":{ + "name":"blanking lens", + "voltage":"@xps_token:xray_source/xray_blanking_voltage", + "voltage/@units":"@xps_token:xray_source/xray_blanking_voltage/@units" + }, "LENS_EM[condenser_lens]":{ "name":"condenser lens", - "voltage":"@xps_token:source/xray_condenser_lens_voltage", - "voltage/@units":"@xps_token:source/xray_condenser_lens_voltage/@units" + "voltage":"@xps_token:xray_source/xray_condenser_lens_voltage", + "voltage/@units":"@xps_token:xray_source/xray_condenser_lens_voltage/@units" + }, + "LENS_EM[objective_coil]":{ + "name":"objective coil", + "current":"@xps_token:xray_source/xray_objective_coil_current", + "current/@units":"@xps_token:xray_source/xray_objective_coil_current/@units" }, "DEFLECTOR[deflector]":{ "name":"deflector", - "span_x":"@xps_token:source/scan_deflection_span_x", - "span_x/@units":"@xps_token:source/scan_deflection_span_x/@units", - "span_y":"@xps_token:source/scan_deflection_span_y", - "span_y/@units":"@xps_token:source/scan_deflection_span_y/@units", - "offset_x":"@xps_token:source/scan_deflection_offset_x", - "offset_x/@units":"@xps_token:source/scan_deflection_offset_x/@units", - "offset_y":"@xps_token:source/scan_deflection_offset_y", - "offset_y/@units":"@xps_token:source/scan_deflection_offset_y/@units", - + "span_x":"@xps_token:xray_source/scan_deflection_span_x", + "span_x/@units":"@xps_token:xray_source/scan_deflection_span_x/@units", + "span_y":"@xps_token:xray_source/scan_deflection_span_y", + "span_y/@units":"@xps_token:xray_source/scan_deflection_span_y/@units", + "offset_x":"@xps_token:xray_source/scan_deflection_offset_x", + "offset_x/@units":"@xps_token:xray_source/scan_deflection_offset_x/@units", + "offset_y":"@xps_token:xray_source/scan_deflection_offset_y", + "offset_y/@units":"@xps_token:xray_source/scan_deflection_offset_y/@units" }, + "DEFLECTOR[stigmator]":{ + "name":"deflector", + "offset_x":"@xps_token:xray_source/xray_stigmator_x", + "offset_x/@units":"@xps_token:xray_source/xray_stigmator_x/@units", + "offset_y":"@xps_token:xray_source/xray_stigmator_y", + "offset_y/@units":"@xps_token:xray_source/xray_stigmator_y/@units" + } }, "beam_TYPE[beam_probe]":{ "distance":"@eln", @@ -90,14 +116,182 @@ "extent/@units":"@xps_token:beam/xray_beam_diameter/@units", "associated_source":"@link:/entry/instrument/source_probe" }, + "source_TYPE[source_flood_gun]":{ + "current":"@xps_token:flood_gun/flood_gun_current", + "current/@units":"@xps_token:flood_gun/flood_gun_current/@units", + "energy":"@xps_token:flood_gun/flood_gun_energy", + "energy/@units":"@xps_token:flood_gun/flood_gun_energy/@units", + "filament_current":"@xps_token:flood_gun/flood_gun_filament_current", + "filament_currentrrent/@units":"@xps_token:flood_gun/flood_gun_filament_current/@units", + "gain":"@xps_token:flood_gun/flood_gun_gain", + "mode":"@xps_token:flood_gun/flood_gun_mode", + "frequency":"@xps_token:flood_gun/pulse_frequency", + "frequency/@units":"@xps_token:flood_gun/pulse_frequency/@units", + "pulse_width":"@xps_token:flood_gun/flood_gun_pulse_length", + "pulse_width/@units":"@xps_token:flood_gun/flood_gun_pulse_length/@units", + "ramp_rate":"@xps_token:flood_gun/flood_gun_ramp_rate", + "ramp_rate/@units":"@xps_token:flood_gun/flood_gun_ramp_rate/@units", + "time_per_step":"@xps_token:flood_gun/flood_gun_time_per_step", + "time_per_step/@units":"@xps_token:flood_gun/flood_gun_time_per_step/@units", + "x_steering":"@xps_token:flood_gun/flood_gun_x_steering", + "x_steering/@units":"@xps_token:flood_gun/flood_gun_x_steering/@units", + "y_steering":"@xps_token:flood_gun/flood_gun_y_steering", + "y_steering/@units":"@xps_token:flood_gun/flood_gun_y_steering/@units", + "LENS_EM[extractor]":{ + "name":"extractor", + "voltage":"@xps_token:flood_gun/extractor_voltage", + "voltage/@units":"@xps_token:flood_gun/extractor_voltage/@units" + } + }, + "source_TYPE[source_gas_cluster_ion_beam]":{ + "description":"@eln", + "cluster_size/":"@xps_token:gcib/gcib_cluster_size", + "cluster_size//@units":"@xps_token:gcib/gcib_cluster_size/@units", + "emission_current":"@xps_token:gcib/gcib_bend_voltage", + "emission_current/@units":"@xps_token:gcib/gcib_bend_voltage/@units", + "energy":"@xps_token:gcib/energy_per_atom", + "energy/@units":"@xps_token:gcib/energy_per_atom/@units", + "focus":"@xps_token:gcib/gcib_focus", + "focus/@units":"@xps_token:gcib/gcib_focus/@units", + "frequency":"@xps_token:gcib/gcib_sputter_rate", + "frequency/@units":"@xps_token:gcib/gcib_sputter_rate/@units", + "gas_pressure":"@xps_token:gcib/gcib_gas_pressure", + "gas_pressure/@units":"@xps_token:gcib/gcib_gas_pressure/@units", + "ionization_voltage":"@xps_token:gcib/gcib_ionization", + "ionization_voltage/@units":"@xps_token:gcib/gcib_ionization/@units", + "magnet_current":"@xps_token:gcib/gcib_magnet_current", + "magnet_current/@units":"@xps_token:gcib/gcib_magnet_current/@units", + "raster_offset_x":"@xps_token:gcib/gcib_raster_offset_x", + "raster_offset_x/@units":"@xps_token:gcib/gcib_raster_offset_x/@units", + "raster_offset_y":"@xps_token:gcib/gcib_raster_offset_y", + "raster_offset_y/@units":"@xps_token:gcib/gcib_raster_offset_y/@units", + "raster_size_x":"@xps_token:gcib/gcib_raster_size_x", + "raster_size_x/@units":"@xps_token:gcib/gcib_raster_size_x/@units", + "raster_size_y":"@xps_token:gcib/gcib_raster_size_y", + "raster_size_y/@units":"@xps_token:gcib/gcib_raster_size_y/@units", + "wien_filter_voltage":"@xps_token:gcib/gcib_wien_filter_voltage", + "wien_filter_voltage/@units":"@xps_token:gcib/gcib_wien_filter_voltage/@units", + "voltage":"@xps_token:gcib/gcib_high_voltage", + "voltage/@units":"@xps_token:gcib/gcib_high_voltage/@units", + "LENS_EM[bending_lens]":{ + "name":"bending lens", + "voltage":"@xps_token:gcib/gcib_bend_voltage", + "voltage/@units":"@xps_token:gcib/gcib_bend_voltage/@units" + }, + "LENS_EM[extractor]":{ + "name":"extractor", + "voltage":"@xps_token:gcib/gcib_extractor", + "voltage/@units":"@xps_token:gcib/gcib_extractor/@units" + }, + "LENS_EM[objective_lens]":{ + "name":"objective lens", + "voltage":"@xps_token:gcib/gcib_objective", + "voltage/@units":"@xps_token:gcib/gcib_objective/@units" + } + }, + "source_TYPE[source_neutral_ion_gun]":{ + "description":"@eln", + "current":"@xps_token:neutral_ion_gun/neutral_current", + "current/@units":"@xps_token:neutral_ion_gun/neutral_current/@units", + "deflection_bias":"@xps_token:neutral_ion_gun/neutral_deflection_bias", + "deflection_bias/@units":"@xps_token:neutral_ion_gun/neutral_deflection_bias/@units", + "emission_current":"@xps_token:neutral_ion_gun/neutral_emission", + "emission_current/@units":"@xps_token:neutral_ion_gun/neutral_emission/@units", + "energy":"@xps_token:neutral_ion_gun/neutral_energy", + "energy/@units":"@xps_token:neutral_ion_gun/neutral_energy/@units", + "float_voltage":"@xps_token:neutral_ion_gun/neutral_float_voltage", + "float_voltage/@units":"@xps_token:neutral_ion_gun/neutral_float_voltage/@units", + "frequency":"@xps_token:neutral_ion_gun/neutral_rate", + "frequency/@units":"@xps_token:neutral_ion_gun/neutral_rate/@units", + "gas_pressure":"@xps_token:neutral_ion_gun/neutral_ion_gun_gas_pressure", + "gas_pressure/@units":"@xps_token:neutral_ion_gun/neutral_ion_gun_gas_pressure/@units", + "grid_voltage":"@xps_token:neutral_ion_gun/neutral_grid_voltage", + "grid_voltage/@units":"@xps_token:neutral_ion_gun/neutral_grid_voltage/@units", + "ion":"@xps_token:neutral_ion_gun/neutral_ion", + "raster_offset_x":"@xps_token:neutral_ion_gun/neutral_raster_offset_x", + "raster_offset_x/@units":"@xps_token:neutral_ion_gun/neutral_raster_offset_x/@units", + "raster_offset_y":"@xps_token:neutral_ion_gun/neutral_raster_offset_y", + "raster_offset_y/@units":"@xps_token:neutral_ion_gun/neutral_raster_offset_y/@units", + "raster_size_x":"@xps_token:gcneutral_ion_gunib/neutral_raster_x", + "raster_size_x/@units":"@xps_token:neutral_ion_gun/neutral_raster_x/@units", + "raster_size_y":"@xps_token:neutral_ion_gun/neutral_raster_y", + "raster_size_y/@units":"@xps_token:neutral_ion_gun/neutral_raster_y/@units", + "target_sputter_time":"@xps_token:neutral_ion_gun/neutral_target_timed_on_time", + "target_sputter_time/@units":"@xps_token:neutral_ion_gun/neutral_target_timed_on_time/@units", + "LENS_EM[bending_lens]":{ + "name":"bending lens", + "voltage":"@xps_token:neutral_ion_gun/neutral_bend_voltage", + "voltage/@units":"@xps_token:neutral_ion_gun/neutral_bend_voltage/@units" + }, + "LENS_EM[condenser_lens]":{ + "name":"condenser lens", + "voltage":"@xps_token:neutral_ion_gun/neutral_condenser_lens_voltage", + "voltage/@units":"@xps_token:neutral_ion_gun/neutral_condenser_lens_voltage/@units" + }, + "LENS_EM[objective_lens]":{ + "name":"objective lens", + "voltage":"@xps_token:neutral_ion_gun/neutral_objective_lens_voltage", + "voltage/@units":"@xps_token:neutral_ion_gun/neutral_objective_lens_voltage/@units" + } + }, + "source_TYPE[source_sputter_gun]":{ + "description":"@eln", + "current":"@xps_token:sputter_gun/sputter_current", + "current/@units":"@xps_token:sputter_gun/sputter_current/@units", + "deflection_bias":"@xps_token:sputter_gun/deflection_bias", + "deflection_bias/@units":"@xps_token:sputter_gun/deflection_bias/@units", + "emission_current":"@xps_token:sputter_gun/sputter_emission", + "emission_current/@units":"@xps_token:sputter_gun/sputter_emission/@units", + "energy":"@xps_token:sputter_gun/sputter_energy", + "energy/@units":"@xps_token:sputter_gun/sputter_energy/@units", + "float_voltage":"@xps_token:sputter_gun/float_voltage", + "float_voltage/@units":"@xps_token:sputter_gun/float_voltage/@units", + "frequency":"@xps_token:sputter_gun/sputter_rate", + "frequency/@units":"@xps_token:sputter_gun/sputter_rate/@units", + "gas_pressure":"@xps_token:sputter_gun/ion_gun_gas_pressure", + "gas_pressure/@units":"@xps_token:sputter_gun/ion_gun_gas_pressure/@units", + "grid_voltage":"@xps_token:sputter_gun/grid_voltage", + "grid_voltage/@units":"@xps_token:sputter_gun/grid_voltage/@units", + "ion":"@xps_token:sputter_gun/sputter_ion", + "mode":"@xps_token:sputter_gun/ion_gun_mode", + "raster_offset_x":"@xps_token:sputter_gun/sputter_raster_offset_x", + "raster_offset_x/@units":"@xps_token:sputter_gun/sputter_raster_offset_x/@units", + "raster_offset_y":"@xps_token:sputter_gun/sputter_raster_offset_y", + "raster_offset_y/@units":"@xps_token:sputter_gun/sputter_raster_offset_y/@units", + "raster_size_x":"@xps_token:sputter_gun/sputter_raster_x", + "raster_size_x/@units":"@xps_token:sputter_gun/sputter_raster_x/@units", + "raster_size_y":"@xps_token:sputter_gun/sputter_raster_y", + "raster_size_y/@units":"@xps_token:sputter_gun/sputter_raster_y/@units", + "target_sputter_time":"@xps_token:sputter_gun/target_sputter_time", + "target_sputter_time/@units":"@xps_token:sputter_gun/target_sputter_time/@units", + "LENS_EM[bending_lens]":{ + "name":"bending lens", + "voltage":"@xps_token:sputter_gun/bend_voltage", + "voltage/@units":"@xps_token:sputter_gun/bend_voltage/@units" + }, + "LENS_EM[condenser_lens]":{ + "name":"condenser lens", + "voltage":"@xps_token:sputter_gun/condenser_lens_voltage", + "voltage/@units":"@xps_token:sputter_gun/condenser_lens_voltage/@units" + }, + "LENS_EM[objective_lens]":{ + "name":"objective lens", + "voltage":"@xps_token:sputter_gun/objective_lens_voltage", + "voltage/@units":"@xps_token:sputter_gun/objective_lens_voltage/@units" + } + }, "ELECTRONANALYSER[electronanalyser]":{ "@default": "detector0", "name":"@xps_token:analyser/name", "description":"@eln", - "voltage_energy_range":"@xps_token:analyser/voltage_energy_range", - "voltage_energy_range/@units":"@xps_token:analyser/voltage_energy_range/@units", - "work_function":"@xps_token:analyser/work_function", - "work_function/@units":"@xps_token:analyser/work_function/@units", + "solid_angle":"@xps_token:analyser/analyser_solid_angle", + "solid_angle/@units":"@xps_token:analyser/analyser_solid_angle/@units", + "rotator_current":"@xps_token:analyser/sxi_rotator", + "rotator_current/@units":"@xps_token:analyser/sxi_rotator/@units", + "shutter_bias_voltage":"@xps_token:analyser/sxi_shutter_bias", + "shutter_bias_voltage/@units":"@xps_token:analyser/sxi_shutter_bias/@units", + "work_function":"@xps_token:analyser/analyser_work_function", + "work_function/@units":"@xps_token:analyser/analyser_work_function/@units", "fast_axes":"None", "slow_axes":"energy", "device_information":{ @@ -166,6 +360,7 @@ "pass_energy":"@xps_token:energydispersion/sxi_pass_energy", "pass_energy/@units":"@xps_token:energydispersion/sxi_pass_energy/@units", "energy_scan_mode":"@xps_token:energydispersion/scan_mode", + "xps_scan_mode":"@xps_token:energydispersion/xps_scan_mode", "device_information":{ "vendor":"@eln", "model":"@eln", @@ -176,19 +371,23 @@ }, "DETECTOR[detector]":{ "@default":"raw_data", + "device_information":{ + "vendor":"@eln", + "model":"@eln", + "identifier":"@eln" + }, "amplifier_type":"@eln", + "delay_before_acquire":"@xps_token:detector/delay_before_acquire", + "delay_before_acquire/@units":"@xps_token:detector/delay_before_acquire/@units", "detector_type":"@eln", - "detector_voltage":"@xps_token:detector/detector_voltage", - "detector_voltage/@units":"@xps_token:detector/detector_voltage/@units", + "detector_voltage":"@xps_token:detector/sca_multiplier_voltages", + "detector_voltage/@units":"@xps_token:detector/sca_multiplier_voltage/@units", "amplifier_bias":"@xps_token:detector/bias_voltage_electrons", "amplifier_bias/@units":"@xps_token:detector/bias_voltage_electrons/@units", "count_time":"@xps_token:detector/survey_dwell_time", "count_time/@units":"@xps_token:detector/survey_dwell_time/@units", - "device_information":{ - "vendor":"@eln", - "model":"@eln", - "identifier":"@eln" - }, + "number_of_channels":"@xps_token:detector/number_of_channels", + "raw_data":{ "@signal":"raw", "raw":"@detector_data:cycles/Cycle_", @@ -259,8 +458,37 @@ "POSITIONER[stage_polar]":{ "value": "@xps_token:manipulator/stage_polar", "value/@units": "@xps_token:manipulator/stage_polar/@units" - } + } + }, + "POSITIONER[defect_positioner_u]":{ + "value": "@xps_token:defect_positioner/defect_positioner_u", + "value/@units": "@xps_token:defect_positioner/defect_positioner_u/@units" + }, + "POSITIONER[defect_positioner_v]":{ + "value": "@xps_token:defect_positioner/defect_positioner_v", + "value/@units": "@xps_token:defect_positioner/defect_positioner_v/@units" + }, + "POSITIONER[defect_positioner_x]":{ + "value": "@xps_token:defect_positioner/defect_positioner_x", + "value/@units": "@xps_token:defect_positioner/defect_positioner_x/@units" + }, + "POSITIONER[defect_positioner_y]":{ + "value": "@xps_token:defect_positioner/defect_positioner_y", + "value/@units": "@xps_token:defect_positioner/defect_positioner_y/@units" + }, + "POSITIONER[defect_positioner_z]":{ + "value": "@xps_token:defect_positioner/defect_positioner_z", + "value/@units": "@xps_token:defect_positioner/defect_positioner_z/@units" }, + "POSITIONER[defect_positioner_tilt]":{ + "value": "@xps_token:defect_positioner/defect_positioner_tilt", + "value/@units": "@xps_token:defect_positioner/defect_positioner_tilt/@units" + }, + "POSITIONER[defect_positioner_rotation]":{ + "value": "@xps_token:defect_positioner/defect_positioner_rotation", + "value/@units": "@xps_token:defect_positioner/defect_positioner_rotation/@units" + }, + "defect_positioner_reference_image": "@xps_token:defect_positioner/defect_positioner_reference_image", "pressure_gauge":{ "name":"@eln", "measurement":"@eln", @@ -268,30 +496,7 @@ "value":"@eln", "value_log/value":"@eln" }, - "flood_gun":{ - "name":"@eln", - "physical_quantity":"@eln", - "type":"@eln", - "current":"@xps_token:flood_gun/flood_gun_current", - "current/@units":"@xps_token:flood_gun/flood_gun_current/@units", - "energy":"@xps_token:flood_gun/flood_gun_energy", - "energy/@units":"@xps_token:flood_gun/flood_gun_energy/@units", - "extractor_voltage":"@xps_token:flood_gun/extractor_voltage", - "extractor_voltage/@units":"@xps_token:flood_gun/extractor_voltage/@units", - "filament_current":"@xps_token:flood_gun/flood_gun_filament_current", - "filament_currentrrent/@units":"@xps_token:flood_gun/flood_gun_filament_current/@units", - "gain":"@xps_token:flood_gun/flood_gun_gain", - "mode":"@xps_token:flood_gun/flood_gun_mode", - "pulse_frequency":"@xps_token:flood_gun/pulse_frequency", - "pulse_length":"@xps_token:flood_gun/flood_gun_pulse_length", - "pulse_length/@units":"@xps_token:flood_gun/flood_gun_pulse_length/@units", - "ramp_rate":"@xps_token:flood_gun/flood_gun_ramp_rate", - "ramp_rate/@units":"@xps_token:flood_gun/flood_gun_ramp_rate/@units", - "time_per_step":"@xps_token:flood_gun/flood_gun_time_per_step", - "time_per_step/@units":"@xps_token:flood_gun/flood_gun_time_per_step/@units", - "x_steering":"@xps_token:flood_gun/flood_gun_x_steering", - "y_steering":"@xps_token:flood_gun/flood_gun_y_steering" - } + "flood_gun": "@link:/entry/instrument/source_flood_gun" }, "/ENTRY[entry]/PROCESS[process]":{ "energy_calibration":"None", @@ -301,9 +506,10 @@ "binding_energy":"@xps_token:process/energy_reference_energy", "binding_energy/@units":"@xps_token:process/energy_reference_energy/@units", "offset":"None", - "calibrated_axis":"@xps_token:data/energy_reference_energy", + "calibrated_axis":"@xps_token:data/energy_reference_energy" }, - "transmission_correction":"None" + "transmission_correction":{ + "intensity_calibration_coefficients":"@xps_token:data/intensity_calibration_coefficients" }, "/ENTRY[entry]/SAMPLE[sample]":{ "name":"@eln", From 3de741c282616abfa7042a27b120be72147cacfa Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Fri, 22 Mar 2024 12:33:41 +0100 Subject: [PATCH 17/35] add additional units in data model --- pynxtools_xps/phi/phi_data_model.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py index a84bc029..b025fab1 100644 --- a/pynxtools_xps/phi/phi_data_model.py +++ b/pynxtools_xps/phi/phi_data_model.py @@ -202,12 +202,15 @@ class PhiMetadata(XpsDataclass): flood_gun_extractor: float = 0.0 flood_gun_extractor_units: str = "V" flood_gun_x_steering: float = 0.0 + flood_gun_x_steering_units: str = "mm" flood_gun_y_steering: float = 0.0 + flood_gun_y_steering_units: str = "mm" flood_gun_filament_current: float = 0.0 flood_gun_filament_current_units: str = "A" flood_gun_pulse_length: float = 0.0 flood_gun_pulse_length_units: str = "s" flood_gun_pulse_frequency: int = 0 + flood_gun_pulse_frequency_units: str = "1/s" flood_gun_gain: int = 0 flood_gun_time_per_step: float = 0.0 flood_gun_time_per_step_units: str = "s" From 152050a89e7f1f55de9606cb92b55c8c43c58a6c Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Fri, 22 Mar 2024 12:52:19 +0100 Subject: [PATCH 18/35] add some default units, improve region parsing, remove unneeded code --- pynxtools_xps/config/config_phi.json | 23 +- pynxtools_xps/phi/spe_pro_phi.py | 546 +++++++++++++-------------- 2 files changed, 291 insertions(+), 278 deletions(-) diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json index e1beb45f..96d90589 100644 --- a/pynxtools_xps/config/config_phi.json +++ b/pynxtools_xps/config/config_phi.json @@ -32,14 +32,21 @@ "identifier":"@eln", "model":"@xps_token:instrument/instrument_model" }, - "source_analyser_angle":"@xps_token/source_analyser_angle/", - "source_analyser_angle/@units":"@xps_token/source_analyser_angle/@units", "energy_resolution":{ "physical_quantity":"energy", "type":"@eln", "resolution":"@eln", "resolution/@units":"@eln" }, + "TRANSFORMATIONS[transformations]": { + "AXISNAME[source_analyser_angle]":"@xps_token/source_analyser_angle", + "AXISNAME[source_analyser_angle]/@transformation_type": "rotation", + "AXISNAME[source_analyser_angle]/@units":"@xps_token/source_analyser_angle/@units", + "AXISNAME[source_analyser_angle]/@vector": [ + 0, + 0, + 1 + ], "source_TYPE[source_xray]":{ "type":"@eln", "name":"@xps_token:xray_source/name", @@ -101,7 +108,17 @@ "offset_x/@units":"@xps_token:xray_source/xray_stigmator_x/@units", "offset_y":"@xps_token:xray_source/xray_stigmator_y", "offset_y/@units":"@xps_token:xray_source/xray_stigmator_y/@units" - } + }, + "depends_on": "/entry/instrument/source_xray/transformations/trans_z", + "TRANSFORMATIONS[transformations]": { + "AXISNAME[xray_rotation]":"@xps_token:xray_source/xray_rotation", + "AXISNAME[xray_rotation]/@transformation_type": "rotation", + "AXISNAME[xray_rotation]/@units":"@xps_token:xray_source/xray_rotation/@units", + "AXISNAME[xray_rotation]/@vector": [ + 0, + 0, + 1 + ], }, "beam_TYPE[beam_probe]":{ "distance":"@eln", diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 9ed2708e..bf962037 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -26,7 +26,7 @@ import copy import datetime import struct -from typing import Any, Dict, List, Union +from typing import Any, Dict, List import xarray as xr import numpy as np @@ -171,13 +171,18 @@ "xray_rotation", "xray_emission_current", "xray_max_filament_current", + "xray_stigmator_x", + "xray_stigmator_y", "flood_gun_current", "flood_gun_energy", "flood_gun_extractor", "flood_gun_filament_current", "flood_gun_pulse_length", + "flood_gun_pulse_frequency", "flood_gun_time_per_step", "flood_gun_ramp_rate", + "flood_gun_x_steering", + "flood_gun_y_steering", "sxi_binding_energy", "sxi_pass_energy", "sxi_lens2_voltage", @@ -230,11 +235,16 @@ "defect_positioner_z": "mm", "defect_positioner_tilt": "degree", "defect_positioner_rotation": "degree", + "flood_gun_pulse_frequency": "1/s", + "flood_gun_x_steering": "mm", + "flood_gun_y_steering": "mm", "profiling_sputter_delay": "s", "scan_deflection_span_x": "mm", "scan_deflection_span_y": "mm", "scan_deflection_offset_x": "mm", "scan_deflection_offset_y": "mm", + "xray_stigmator_x": "mm", + "xray_stigmator_y": "mm", } @@ -254,27 +264,6 @@ def _select_parser(self): """Select the proper Phi data parser.""" return PhiParser() - def parse_file(self, file, **kwargs): - """ - Parse the file using the Phi sle/pro parser. - - Parameters - ---------- - file : TYPE - DESCRIPTION. - **kwargs : dict - write_channels_to_data: bool - If True, the spectra of each individual channel is - written to the entry/data field in the MPES template. - - Returns - ------- - dict - Flattened dictionary to be passed to MPES template. - - """ - return super().parse_file(file, **kwargs) - def construct_data(self): """Map TXT format to NXmpes-ready dict.""" # pylint: disable=duplicate-code @@ -290,12 +279,10 @@ def construct_data(self): "bias_box_mode", # "instrument_model", # "vendor", # - "sca_multiplier_voltage", - "sca_multiplier_voltage/@units", "source_analyser_angle", # "source_analyser_angle/@units", # ], - "source": [ + "xray_source": [ "scan_deflection_span_x", # "scan_deflection_span_x/@units", # "scan_deflection_span_y", # @@ -312,34 +299,36 @@ def construct_data(self): "xray_blanking_voltage/@units", # "xray_condenser_lens_voltage", # "xray_condenser_lens_voltage/@units", # - "xray_delay_factor_x", - "xray_delay_factor_y", + "xray_delay_factor_x", # + "xray_delay_factor_y", # "xray_emission_control", # "xray_emission_current", # "xray_emission_current/@units", # - "xray_filament_current", - "xray_filament_current/@units", + "xray_filament_current", # + "xray_filament_current/@units", # "xray_high_power", # "xray_high_voltage", # "xray_high_voltage/@units", # - "xray_interlace_interval", - "xray_magnification_factor_x", - "xray_magnification_factor_y", - "xray_max_filament_current", - "xray_max_filament_current/@units", - "xray_monochromatized", - "xray_objective_coil_current", - "xray_objective_coil_current/@units", - "xray_offset", - "xray_offset/@units", + "xray_interlace_interval", # + "xray_magnification_factor_x", # + "xray_magnification_factor_y", # + "xray_max_filament_current", # + "xray_max_filament_current/@units", # + "xray_monochromatized", # + "xray_objective_coil_current", # + "xray_objective_coil_current/@units", # + "xray_offset", # + "xray_offset/@units", # "xray_power", # "xray_power/@units", # - "xray_rotation", - "xray_rotation/@units", + "xray_rotation", # TRANSFORMATIONS + "xray_rotation/@units", # TRANSFORMATIONS "xray_step_delay_read_beam", "xray_steps_per_diameter", - "xray_stigmator_x", - "xray_stigmator_y", + "xray_stigmator_x", # + "xray_stigmator_x/@units", # + "xray_stigmator_y", # + "xray_stigmator_x/@units", # ], "beam": [ "xray_beam_diameter", # @@ -351,24 +340,24 @@ def construct_data(self): ], "analyser": [ "analyser_retardation_gain", - "analyser_solid_angle", - "analyser_solid_angle/@units", - "analyser_work_function", - "analyser_work_function/@units", - "sxi_auto_contrast", - "sxi_auto_contrast_high", - "sxi_auto_contrast_low", - "sxi_binding_energy", - "sxi_binding_energy/@units", - "sxi_display_mode", - "sxi_filename", - "sxi_persistence", - "sxi_rotator", - "sxi_rotator/@units", + "analyser_solid_angle", # + "analyser_solid_angle/@units", # + "analyser_work_function", # + "analyser_work_function/@units", # + "sxi_auto_contrast", # + "sxi_auto_contrast_high", # + "sxi_auto_contrast_low", # + "sxi_binding_energy", # + "sxi_binding_energy/@units", # + "sxi_display_mode", # + "sxi_filename", # + "sxi_persistence", # + "sxi_rotator", # + "sxi_rotator/@units", # "sxi_sec_per_display", - "sxi_shutter_bias", - "sxi_shutter_bias_voltage", - "sxi_shutter_bias_voltage/@units", + "sxi_shutter_bias", # + "sxi_shutter_bias_voltage", # + "sxi_shutter_bias_voltage/@units", # ], "collectioncolumn": [ "narrow_acceptance_angle", @@ -387,48 +376,51 @@ def construct_data(self): "energy_scan_mode", # "pass_energy", # "pass_energy/@units", # + "xps_scan_mode", # ], "detector": [ - "channel_1_info", - "channel_2_info", - "channel_3_info", - "channel_4_info", - "channel_5_info", - "channel_6_info", - "channel_7_info", - "channel_8_info", - "channel_9_info", - "channel_10_info", - "channel_11_info", - "channel_12_info", - "channel_13_info", - "channel_14_info", - "channel_15_info", - "channel_16_info", - "channel_17_info", - "channel_18_info", - "channel_19_info", - "channel_20_info", - "channel_21_info", - "channel_22_info", - "channel_23_info", - "channel_24_info", - "channel_25_info", - "channel_26_info", - "channel_27_info", - "channel_28_info", - "channel_29_info", - "channel_30_info", - "channel_31_info", - "channel_32_info", - "delay_before_acquire", - "delay_before_acquire/@units", - "detector_acquisition_time", - "detector_acquisition_time/@units", - "number_of_channels", - "refresh_persistence", + "channel_1_info", # + "channel_2_info", # + "channel_3_info", # + "channel_4_info", # + "channel_5_info", # + "channel_6_info", # + "channel_7_info", # + "channel_8_info", # + "channel_9_info", # + "channel_10_info", # + "channel_11_info", # + "channel_12_info", # + "channel_13_info", # + "channel_14_info", # + "channel_15_info", # + "channel_16_info", # + "channel_17_info", # + "channel_18_info", # + "channel_19_info", # + "channel_20_info", # + "channel_21_info", # + "channel_22_info", # + "channel_23_info", # + "channel_24_info", # + "channel_25_info", # + "channel_26_info", # + "channel_27_info", # + "channel_28_info", # + "channel_29_info", # + "channel_30_info", # + "channel_31_info", # + "channel_32_info", # + "delay_before_acquire", # + "delay_before_acquire/@units", # + "detector_acquisition_time", # + "detector_acquisition_time/@units", # + "number_of_channels", # + "refresh_persistence", # "dwell_time", # "dwell_time/@units", # + "sca_multiplier_voltage", # + "sca_multiplier_voltage/@units", # ], "manipulator": [ "stage_x", # @@ -445,27 +437,27 @@ def construct_data(self): "stage_current_rotation_speed/@units", # ], "defect_positioner": [ - "defect_positioner_alignment", - "defect_positioner_comment", - "defect_positioner_id", - "defect_positioner_reference_image", - "defect_positioner_rotation", - "defect_positioner_rotation/@units", - "defect_positioner_tilt", - "defect_positioner_tilt/@units", - "defect_positioner_u", - "defect_positioner_u/@units", - "defect_positioner_v", - "defect_positioner_v/@units", - "defect_positioner_x", - "defect_positioner_x/@units", - "defect_positioner_y", - "defect_positioner_y/@units", - "defect_positioner_z", - "defect_positioner_z/@units", + "defect_positioner_alignment", # + "defect_positioner_comment", # + "defect_positioner_id", # + "defect_positioner_reference_image", # + "defect_positioner_rotation", # + "defect_positioner_rotation/@units", # + "defect_positioner_tilt", # + "defect_positioner_tilt/@units", # + "defect_positioner_u", # + "defect_positioner_u/@units", # + "defect_positioner_v", # + "defect_positioner_v/@units", # + "defect_positioner_x", # + "defect_positioner_x/@units", # + "defect_positioner_y", # + "defect_positioner_y/@units", # + "defect_positioner_z", # + "defect_positioner_z/@units", # ], "c60_ion_gun": [ - "c60_ion_gun", + "c60_ion_gun", # ], "flood_gun": [ "auto_flood_gun", # @@ -480,6 +472,7 @@ def construct_data(self): "flood_gun_gain", # "flood_gun_mode", # "flood_gun_pulse_frequency", # + "flood_gun_pulse_frequency/@units", # "flood_gun_pulse_length", # "flood_gun_pulse_length/@units", # "flood_gun_ramp_rate", # @@ -487,167 +480,170 @@ def construct_data(self): "flood_gun_time_per_step", # "flood_gun_time_per_step/@units", # "flood_gun_x_steering", # + "flood_gun_x_steering/@units", # "flood_gun_y_steering", # + "flood_gun_y_steering/@units", # ], "gcib": [ - "gcib_bend_voltage", - "gcib_bend_voltage/@units", - "gcib_cluster_size", - "gcib_cluster_size/@units", - "gcib_emission", - "gcib_emission/@units", - "gcib_energy_per_atom", - "gcib_energy_per_atom/@units", - "gcib_extractor", - "gcib_extractor/@units", - "gcib_focus", - "gcib_focus/@units", - "gcib_gas_pressure", - "gcib_gas_pressure/@units", - "gcib_high_voltage", - "gcib_high_voltage/@units", - "gcib_ionization", - "gcib_ionization/@units", - "gcib_magnet_current", - "gcib_magnet_current/@units", - "gcib_objective", - "gcib_objective/@units", - "gcib_raster_offset_x", - "gcib_raster_offset_x/@units", - "gcib_raster_offset_y", - "gcib_raster_offset_y/@units", - "gcib_raster_size_x", - "gcib_raster_size_x/@units", - "gcib_raster_size_y", - "gcib_raster_size_y/@units", - "gcib_sputter_rate", - "gcib_sputter_rate/@units", - "gcib_wien_filter_voltage", - "gcib_wien_filter_voltage/@units", + "gcib_bend_voltage", # + "gcib_bend_voltage/@units", # + "gcib_cluster_size", # + "gcib_cluster_size/@units", # + "gcib_emission", # + "gcib_emission/@units", # + "gcib_energy_per_atom", # + "gcib_energy_per_atom/@units", # + "gcib_extractor", # + "gcib_extractor/@units", # + "gcib_focus", # + "gcib_focus/@units", # + "gcib_gas_pressure", # + "gcib_gas_pressure/@units", # + "gcib_high_voltage", # + "gcib_high_voltage/@units", # + "gcib_ionization", # + "gcib_ionization/@units", # + "gcib_magnet_current", # + "gcib_magnet_current/@units", # + "gcib_objective", # + "gcib_objective/@units", # + "gcib_raster_offset_x", # + "gcib_raster_offset_x/@units", # + "gcib_raster_offset_y", # + "gcib_raster_offset_y/@units", # + "gcib_raster_size_x", # + "gcib_raster_size_x/@units", # + "gcib_raster_size_y", # + "gcib_raster_size_y/@units", # + "gcib_sputter_rate", # + "gcib_sputter_rate/@units", # + "gcib_wien_filter_voltage", # + "gcib_wien_filter_voltage/@units", # ], "neutral_ion_gun": [ - "auto_neutral_ion_source", - "neutral_bend_voltage", - "neutral_bend_voltage/@units", - "neutral_condenser_lens_voltage", - "neutral_condenser_lens_voltage/@units", - "neutral_current", - "neutral_current/@units", - "neutral_deflection_bias", - "neutral_deflection_bias/@units", - "neutral_emission", - "neutral_emission/@units", - "neutral_energy", - "neutral_energy/@units", - "neutral_float_enabled", - "neutral_float_voltage", - "neutral_float_voltage/@units", - "neutral_grid_voltage", - "neutral_grid_voltage/@units", - "neutral_ion", - "neutral_ion_gun_gas_pressure", - "neutral_ion_gun_gas_pressure/@units", - "neutral_objective_lens_voltage", - "neutral_objective_lens_voltage/@units", - "neutral_raster_offset_x", - "neutral_raster_offset_x/@units", - "neutral_raster_offset_y", - "neutral_raster_offset_y/@units", - "neutral_raster_x", - "neutral_raster_x/@units", - "neutral_raster_y", - "neutral_raster_y/@units", - "neutral_rate", - "neutral_rate/@units", - "neutral_target_timed_on_time", - "neutral_target_timed_on_time/@units", + "auto_neutral_ion_source", # + "neutral_bend_voltage", # + "neutral_bend_voltage/@units", # + "neutral_condenser_lens_voltage", # + "neutral_condenser_lens_voltage/@units", # + "neutral_current", # + "neutral_current/@units", # + "neutral_deflection_bias", # + "neutral_deflection_bias/@units", # + "neutral_emission", # + "neutral_emission/@units", # + "neutral_energy", # + "neutral_energy/@units", # + "neutral_float_enabled", # + "neutral_float_voltage", # + "neutral_float_voltage/@units", # + "neutral_grid_voltage", # + "neutral_grid_voltage/@units", # + "neutral_ion", # + "neutral_ion_gun_gas_pressure", # + "neutral_ion_gun_gas_pressure/@units", # + "neutral_objective_lens_voltage", # + "neutral_objective_lens_voltage/@units", # + "neutral_raster_offset_x", # + "neutral_raster_offset_x/@units", # + "neutral_raster_offset_y", # + "neutral_raster_offset_y/@units", # + "neutral_raster_x", # + "neutral_raster_x/@units", # + "neutral_raster_y", # + "neutral_raster_y/@units", # + "neutral_rate", # + "neutral_rate/@units", # + "neutral_target_timed_on_time", # + "neutral_target_timed_on_time/@units", # ], "sputter_gun": [ - "bend_voltage", - "bend_voltage/@units", - "condenser_lens_voltage", - "condenser_lens_voltage/@units", - "deflection_bias", - "deflection_bias/@units", - "float_enabled", - "float_voltage", - "float_voltage/@units", - "grid_voltage", - "grid_voltage/@units", - "ion_gun_gas_pressure", - "ion_gun_gas_pressure/@units", - "ion_gun_mode", - "objective_lens_voltage", - "objective_lens_voltage/@units", - "sputter_current", - "sputter_current/@units", - "sputter_emission", - "sputter_emission/@units", - "sputter_energy", - "sputter_energy/@units", - "sputter_ion", - "sputter_raster_offset_x", - "sputter_raster_offset_x/@units", - "sputter_raster_offset_y", - "sputter_raster_offset_y/@units", - "sputter_raster_x", - "sputter_raster_x/@units", - "sputter_raster_y", - "sputter_raster_y/@units", - "sputter_rate", - "sputter_rate/@units", - "target_sputter_time", - "target_sputter_time/@units", + "bend_voltage", # + "bend_voltage/@units", # + "condenser_lens_voltage", # + "condenser_lens_voltage/@units", # + "deflection_bias", # + "deflection_bias/@units", # + "float_enabled", # + "float_voltage", # + "float_voltage/@units", # + "grid_voltage", # + "grid_voltage/@units", # + "ion_gun_gas_pressure", # + "ion_gun_gas_pressure/@units", # + "ion_gun_mode", # + "objective_lens_voltage", # + "objective_lens_voltage/@units", # + "sputter_current", # + "sputter_current/@units", # + "sputter_emission", # + "sputter_emission/@units", # + "sputter_energy", # + "sputter_energy/@units", # + "sputter_ion", # + "sputter_raster_offset_x", # + "sputter_raster_offset_x/@units", # + "sputter_raster_offset_y", # + "sputter_raster_offset_y/@units", # + "sputter_raster_x", # + "sputter_raster_x/@units", # + "sputter_raster_y", # + "sputter_raster_y/@units", # + "sputter_rate", # + "sputter_rate/@units", # + "target_sputter_time", # + "target_sputter_time/@units", # ], "sample": [], "process": [ "deconvolution", "deconvolution_pass_energy", "deconvolution_pass_energy/@units", - "energy_recalibration", + "energy_recalibration", # "energy_reference_energy", # "energy_reference_energy/@units", # - "energy_reference_peak", - "intensity_calibration_coefficients", - "intensity_recalibration", + "energy_reference_peak", # + "intensity_calibration_coefficients", # + "intensity_recalibration", # ], "data": [ - "energy", - "n_values", + "energy", # + "energy/@type", # + "energy/@units", # + "n_values", # ], "file_info": [ - "photo_filename", - "software_version", - ], - "region": [ - "acquisition_file_date", - "acquisition_filename", - "area_definition", - "area_description", - "area_hr_photo_correction", - "area_id", "experiment_id", "file_date", "file_description", "file_type", - "full_region", + "photo_filename", + "software_version", + "acquisition_file_date", # + "acquisition_filename", + ], + "region": [ + "area_definition", # + "area_description", # + "area_hr_photo_correction", # + "area_id", # + "full_region", # "image_size_x", "image_size_y", - "no_spatial_areas", - "no_spectral_regions", - "no_spectral_regions_full", + "no_spatial_areas", # + "no_spectral_regions", # + "no_spectral_regions_full", # "sem_field_of_view", - "region_background", - "region_definition", - "region_definition2", - "region_hero", - "region_id", - "region_ir", - "survey_num_of_cycles", + "region_background", # + "region_definition", # + "region_definition2", # + "region_hero", # + "region_id", # + "region_ir", # + "survey_num_of_cycles", # "technique", # - "technique_ex", - "tfc_parameters", - "xps_scan_mode", + "technique_ex", # + "tfc_parameters", # ], "profiling": [ "no_depth_profile_data_cycles", @@ -699,7 +695,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): "file_info": f"{file_parent}", "user": f"{region_parent}/user", "instrument": f"{instrument_parent}", - "source": f"{instrument_parent}/source", + "xray_source": f"{instrument_parent}/xray_source", "beam": f"{instrument_parent}/beam", "analyser": f"{analyser_parent}", "collectioncolumn": f"{analyser_parent}/collectioncolumn", @@ -712,7 +708,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): "gcib": f"{instrument_parent}/gcib", "neutral_ion_gun": f"{instrument_parent}/neutral_ion_gun", "sputter_gun": f"{instrument_parent}/sputter_gun", - "process": f"{instrument_parent}/process", + "process": f"{region_parent}/process", "sample": f"{region_parent}/sample", "data": f"{region_parent}/data", "region": f"{region_parent}/region", @@ -998,23 +994,24 @@ def parse_spectral_regions(self, header): setattr(region, metadata_key, spectral_defs[0].split(" ", 1)[1]) spectral_defs.pop(0) - for region in regions_full + regions: + for region in regions: def_split = region.region_definition.split(" ") region.spectrum_type = def_split[2] region.n_values = int(def_split[4]) step = -float(def_split[5]) start = float(def_split[6]) stop = float(def_split[7]) - region.dwell_time = float(def_split[9]) + region.dwell_time = float(def_split[-3]) + region.dwell_time_units = "s" region.pass_energy = float(def_split[-2]) region.energy_type = "binding" + region.energy_units = "eV" region.energy = np.flip(safe_arange_with_edges(stop, start, step)) region.validate_types() return regions - # return regions_full + regions def parse_spatial_areas(self, header): """ @@ -1070,7 +1067,24 @@ def add_regions_and_areas_to_spectra(self, regions, areas): for region in regions: for area in areas: concatenated = {**region.dict(), **area.dict()} - self.spectra += [concatenated] + + region_and_areas: Dict[str, Any] = {} + + for key in concatenated: + replacement_map = { + "_units": "/@units", + "energy_type": "energy/@type", + } + + new_key = key + + for suffix, replacement in replacement_map.items(): + if suffix in key: + new_key = key.replace(suffix, replacement) + + region_and_areas[new_key] = concatenated[key] + + self.spectra += [region_and_areas] def parse_binary_header(self, binary_data): """ @@ -1137,24 +1151,6 @@ def parse_data_into_spectra(self, binary_data): spectrum["data"][f"scan_{scan_no}"] = self._parse_binary_scan(scan_data) - # ============================================================================= - # all_scan_data = [ - # np.array(value) - # for key, value in spectrum["data"].items() - # #if scan_key.split("_")[0] in key - # ] - # - # try: - # import matplotlib.pyplot as plt - # for key, value in spectrum["data"].items(): - # plt.plot(spectrum["energy"], value) - # plt.title(spectrum["spectrum_type"]) - # plt.gca().invert_xaxis() - # plt.show() - # except: - # pass - # ============================================================================= - def _parse_binary_scan(self, binary_scan_data): """ For each spectrum scan, parse the XPS data by unpacking the From a702369cbd0f93e747843eb8362817a388b07da8 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Sun, 24 Mar 2024 14:12:30 +0100 Subject: [PATCH 19/35] fix errors in config file --- pynxtools_xps/config/config_phi.json | 48 ++++++++++++++++------------ 1 file changed, 27 insertions(+), 21 deletions(-) diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json index 96d90589..ff95f5ce 100644 --- a/pynxtools_xps/config/config_phi.json +++ b/pynxtools_xps/config/config_phi.json @@ -1,6 +1,5 @@ { "/@default":"None", - "/ENTRY[entry]":{ "@default":"data", "definition":"@eln", @@ -8,7 +7,7 @@ "title":"@eln", "start_time":"@xps_token:file_info/acquisition_file_date", "end_time":"@eln", - "experiment_identifier":"@xps_token:file_info/acquisition_file_date", + "experiment_identifier":"@xps_token:file_info/experiment_id", "experiment_institution":"@eln", "experiment_facility":"@eln", "experiment_laboratory":"@eln", @@ -16,7 +15,7 @@ "duration/@units":"s", "method":"@xps_token:region/technique", "program_name":"@xps_token:file_info/software_version", - "acquisition_filename":"@xps_token:file_info/acquisition_filename", + "acquisition_filename":"@xps_token:file_info/acquisition_filename" }, "/ENTRY[entry]/USER[user]":{ "name":"@xps_token:user/user_name", @@ -29,8 +28,8 @@ "@default": "electronanalyser", "device_information":{ "vendor":"@xps_token:instrument/vendor", - "identifier":"@eln", - "model":"@xps_token:instrument/instrument_model" + "model":"@xps_token:instrument/instrument_model", + "identifier":"@eln" }, "energy_resolution":{ "physical_quantity":"energy", @@ -46,7 +45,8 @@ 0, 0, 1 - ], + ] + }, "source_TYPE[source_xray]":{ "type":"@eln", "name":"@xps_token:xray_source/name", @@ -75,7 +75,7 @@ "offset/@units":"@xps_token:xray_source/xray_offset/@units", "voltage":"@xps_token:xray_source/xray_high_voltage", "voltage/@units":"@xps_token:xray_source/xray_high_voltage/@units", - "associated_beam":"@link:/entry/instrument/beam_probe", + "associated_beam":"@link:/entry/instrument/beam_xray", "LENS_EM[blanking_lens]":{ "name":"blanking lens", "voltage":"@xps_token:xray_source/xray_blanking_voltage", @@ -118,9 +118,10 @@ 0, 0, 1 - ], + ] + } }, - "beam_TYPE[beam_probe]":{ + "beam_TYPE[beam_xray]":{ "distance":"@eln", "distance/@units":"@eln", "incident_energy":"@xps_token:beam/xray_energy", @@ -131,7 +132,7 @@ "incident_polarization/@units":"None", "extent":"@xps_token:beam/xray_beam_diameter", "extent/@units":"@xps_token:beam/xray_beam_diameter/@units", - "associated_source":"@link:/entry/instrument/source_probe" + "associated_source":"@link:/entry/instrument/source_xray" }, "source_TYPE[source_flood_gun]":{ "current":"@xps_token:flood_gun/flood_gun_current", @@ -141,7 +142,7 @@ "filament_current":"@xps_token:flood_gun/flood_gun_filament_current", "filament_currentrrent/@units":"@xps_token:flood_gun/flood_gun_filament_current/@units", "gain":"@xps_token:flood_gun/flood_gun_gain", - "mode":"@xps_token:flood_gun/flood_gun_mode", + "flood_gun_mode":"@xps_token:flood_gun/flood_gun_mode", "frequency":"@xps_token:flood_gun/pulse_frequency", "frequency/@units":"@xps_token:flood_gun/pulse_frequency/@units", "pulse_width":"@xps_token:flood_gun/flood_gun_pulse_length", @@ -162,8 +163,8 @@ }, "source_TYPE[source_gas_cluster_ion_beam]":{ "description":"@eln", - "cluster_size/":"@xps_token:gcib/gcib_cluster_size", - "cluster_size//@units":"@xps_token:gcib/gcib_cluster_size/@units", + "cluster_size":"@xps_token:gcib/gcib_cluster_size", + "cluster_size/@units":"@xps_token:gcib/gcib_cluster_size/@units", "emission_current":"@xps_token:gcib/gcib_bend_voltage", "emission_current/@units":"@xps_token:gcib/gcib_bend_voltage/@units", "energy":"@xps_token:gcib/energy_per_atom", @@ -270,7 +271,7 @@ "grid_voltage":"@xps_token:sputter_gun/grid_voltage", "grid_voltage/@units":"@xps_token:sputter_gun/grid_voltage/@units", "ion":"@xps_token:sputter_gun/sputter_ion", - "mode":"@xps_token:sputter_gun/ion_gun_mode", + "ion_gun_mode":"@xps_token:sputter_gun/ion_gun_mode", "raster_offset_x":"@xps_token:sputter_gun/sputter_raster_offset_x", "raster_offset_x/@units":"@xps_token:sputter_gun/sputter_raster_offset_x/@units", "raster_offset_y":"@xps_token:sputter_gun/sputter_raster_offset_y", @@ -374,8 +375,8 @@ }, "ENERGYDISPERSION[energydispersion]":{ "scheme":"@eln", - "pass_energy":"@xps_token:energydispersion/sxi_pass_energy", - "pass_energy/@units":"@xps_token:energydispersion/sxi_pass_energy/@units", + "pass_energy":"@xps_token:energydispersion/pass_energy", + "pass_energy/@units":"@xps_token:energydispersion/pass_energy/@units", "energy_scan_mode":"@xps_token:energydispersion/scan_mode", "xps_scan_mode":"@xps_token:energydispersion/xps_scan_mode", "device_information":{ @@ -404,7 +405,6 @@ "count_time":"@xps_token:detector/survey_dwell_time", "count_time/@units":"@xps_token:detector/survey_dwell_time/@units", "number_of_channels":"@xps_token:detector/number_of_channels", - "raw_data":{ "@signal":"raw", "raw":"@detector_data:cycles/Cycle_", @@ -505,7 +505,7 @@ "value": "@xps_token:defect_positioner/defect_positioner_rotation", "value/@units": "@xps_token:defect_positioner/defect_positioner_rotation/@units" }, - "defect_positioner_reference_image": "@xps_token:defect_positioner/defect_positioner_reference_image", + "defect_positioner_reference_image":"@xps_token:defect_positioner/defect_positioner_reference_image", "pressure_gauge":{ "name":"@eln", "measurement":"@eln", @@ -513,7 +513,12 @@ "value":"@eln", "value_log/value":"@eln" }, - "flood_gun": "@link:/entry/instrument/source_flood_gun" + "flood_gun":{ + "name":"@eln", + "physical_quantity":"@eln", + "type":"@eln", + "value":"@link:/entry/instrument/source_flood_gun/current" + } }, "/ENTRY[entry]/PROCESS[process]":{ "energy_calibration":"None", @@ -523,10 +528,11 @@ "binding_energy":"@xps_token:process/energy_reference_energy", "binding_energy/@units":"@xps_token:process/energy_reference_energy/@units", "offset":"None", - "calibrated_axis":"@xps_token:data/energy_reference_energy" + "calibrated_axis":"@data:energy" }, "transmission_correction":{ "intensity_calibration_coefficients":"@xps_token:data/intensity_calibration_coefficients" + } }, "/ENTRY[entry]/SAMPLE[sample]":{ "name":"@eln", @@ -572,7 +578,7 @@ "@axes":["energy"], "data":"@data:cycle", "data/@units":"@xps_token:data/intensity/@units", - "energy":"@link:/entry/process/energy_reference/calibrated_axis", + "energy":"@link:/entry/process/energy_referencing/calibrated_axis", "energy/@type":"@xps_token:data/energy/@type", "energy/@units":"@xps_token:data/energy/@units", "@energy_indices":"None", From 7289047b54d7fb630ae4b8c8425441ce8b5f5d1c Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 19:57:38 +0100 Subject: [PATCH 20/35] add readme for example files --- examples/phi/README.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/phi/README.md b/examples/phi/README.md index 2f14f184..abea6157 100644 --- a/examples/phi/README.md +++ b/examples/phi/README.md @@ -1,14 +1,14 @@ # Example for .sle data -This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (single spectra) files, which is the propietary format of PHI Electronics. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. +This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (single spectra) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. -### For the .spe data: +### For the .spe data (single spectrum): ```console_ -user@box:~$ dataconverter test_data.spe eln_data.yaml --reader xps --nxdl NXmpes +user@box:~$ dataconverter SnO2_10nm.spe eln_data_phi.yaml --reader xps --nxdl NXmpes --output SnO2_10nm.spe.nxs ``` -### For the .pro data: +### For the .pro data (profiling): ```console_ -user@box:~$ dataconverter test_data.pro eln_data.yaml --reader xps --nxdl NXmpes +user@box:~$ dataconverter SnO2_10nm_1.pro eln_data_phi.yaml --reader xps --nxdl NXmpes --output SnO2_10nm_1.pro.nxs ``` ## Contact person in FAIRmat for this example From ca60412c9000516837428c44c26ded641d172a71 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 19:58:24 +0100 Subject: [PATCH 21/35] Remove link for energy axis since link resolving is currently broken --- pynxtools_xps/config/config_phi.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pynxtools_xps/config/config_phi.json b/pynxtools_xps/config/config_phi.json index ff95f5ce..f1bf367a 100644 --- a/pynxtools_xps/config/config_phi.json +++ b/pynxtools_xps/config/config_phi.json @@ -578,7 +578,7 @@ "@axes":["energy"], "data":"@data:cycle", "data/@units":"@xps_token:data/intensity/@units", - "energy":"@link:/entry/process/energy_referencing/calibrated_axis", + "energy":"@data:energy", "energy/@type":"@xps_token:data/energy/@type", "energy/@units":"@xps_token:data/energy/@units", "@energy_indices":"None", From 392b5950f24a9fd0db0fd3efa4256de81a8645da Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 20:00:32 +0100 Subject: [PATCH 22/35] improve time parsing, use common mapping keys --- pynxtools_xps/phi/phi_data_model.py | 8 ++++---- pynxtools_xps/phi/spe_pro_phi.py | 29 ++++++++++++++++------------- 2 files changed, 20 insertions(+), 17 deletions(-) diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py index b025fab1..b70b54c2 100644 --- a/pynxtools_xps/phi/phi_data_model.py +++ b/pynxtools_xps/phi/phi_data_model.py @@ -1,5 +1,5 @@ """ -Data model for Phi Versaprobe software (version SS 3.3.3.2). +Data model for Phi VersaProbe 4 software (version SS 3.3.3.2). """ # Copyright The NOMAD Authors. # @@ -29,7 +29,7 @@ @dataclass class PhiMetadata(XpsDataclass): - """An object to store the PHI Versaprobe metadata.""" + """An object to store the PHI VersaProbe 4 metadata.""" platform: str = "" technique: str = "" @@ -339,7 +339,7 @@ class PhiMetadata(XpsDataclass): @dataclass class PhiSpectralRegion(XpsDataclass): - """An object to store the PHI Versaprobe metadata.""" + """An object to store the PHI VersaProbe 4 spectral regions.""" full_region: bool = False region_id: int = 0 @@ -360,7 +360,7 @@ class PhiSpectralRegion(XpsDataclass): @dataclass class PhiSpatialArea(XpsDataclass): - """An object to store the PHI Versaprobe metadata.""" + """An object to store the PHI VersaProbe 4 spatial areas.""" area_id: int = 0 area_definition: str = "" diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index bf962037..6107e012 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -1,6 +1,6 @@ """ Parser for reading XPS (X-ray Photoelectron Spectroscopy) data from -Phi PHI Versaprobe instruments (.spe or .pro format), to be passed to +Phi PHI VersaProbe 4 instruments (.spe or .pro format), to be passed to mpes nxdl (NeXus Definition Language) template. """ # Copyright The NOMAD Authors. @@ -27,6 +27,7 @@ import datetime import struct from typing import Any, Dict, List +import pytz import xarray as xr import numpy as np @@ -682,11 +683,9 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): # pylint: disable=too-many-locals,duplicate-code try: group_parent = f'{self._root_path}/Group_{spectrum["group_name"]}' - region_parent = f'{group_parent}/regions/Region_{spectrum["spectrum_type"]}' + region_parent = f'{group_parent}/Region_{spectrum["spectrum_type"]}' except KeyError: - region_parent = ( - f'{self._root_path}/regions/Region_{spectrum["spectrum_type"]}' - ) + region_parent = f'{self._root_path}/Region_{spectrum["spectrum_type"]}' file_parent = f"{region_parent}/file_info" instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" @@ -734,7 +733,9 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): self._xps_dict["data"][entry] = xr.Dataset() # Write averaged data to 'data'. - all_scan_data = [np.array(value) for key, value in spectrum["data"].items()] + all_scan_data = np.array( + [np.array(value) for key, value in spectrum["data"].items()] + ) averaged_scans = np.mean(all_scan_data, axis=0) self._xps_dict["data"][entry][cycle_key] = xr.DataArray( @@ -760,7 +761,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): class PhiParser: # pylint: disable=too-few-public-methods """ - A parser for reading in PHI Versaprobe data in the .spe or + A parser for reading in PHI VersaProbe 4 data in the .spe or .pro format. Tested with Software version SS 3.3.3.2. """ @@ -1411,7 +1412,9 @@ def _parse_datetime(value): """ year, month, day = value.strip().split(" ") - date_object = datetime.datetime(year=int(year), month=int(month), day=int(day)) + date_object = datetime.datetime( + year=int(year), month=int(month), day=int(day), tzinfo=pytz.timezone("UTC") + ) return date_object.isoformat() @@ -1531,14 +1534,14 @@ def _convert_stage_positions(value): x, y, z, azimuth, polar = value.split(" ") return { - "x": x, + "x": float(x), "x_units": "mm", - "y": y, + "y": float(y), "y_units": "mm", - "z": z, + "z": float(z), "z_units": "mm", - "azimuth": azimuth, + "azimuth": float(azimuth), "azimuth_units": "degree", - "polar": polar, + "polar": float(polar), "polar_units": "degree", } From 94547185a2ca38ee98f3c2d201caed138b0392c5 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 20:04:45 +0100 Subject: [PATCH 23/35] rename eln files in test for distinguishing --- .../vms_irregular/{eln_data.yaml => eln_data_vms_irregular.yaml} | 0 .../data/vms_regular/{eln_data.yaml => eln_data_vms_regular.yaml} | 0 tests/data/xml/{eln_data.yaml => eln_data_xml.yaml} | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename tests/data/vms_irregular/{eln_data.yaml => eln_data_vms_irregular.yaml} (100%) rename tests/data/vms_regular/{eln_data.yaml => eln_data_vms_regular.yaml} (100%) rename tests/data/xml/{eln_data.yaml => eln_data_xml.yaml} (100%) diff --git a/tests/data/vms_irregular/eln_data.yaml b/tests/data/vms_irregular/eln_data_vms_irregular.yaml similarity index 100% rename from tests/data/vms_irregular/eln_data.yaml rename to tests/data/vms_irregular/eln_data_vms_irregular.yaml diff --git a/tests/data/vms_regular/eln_data.yaml b/tests/data/vms_regular/eln_data_vms_regular.yaml similarity index 100% rename from tests/data/vms_regular/eln_data.yaml rename to tests/data/vms_regular/eln_data_vms_regular.yaml diff --git a/tests/data/xml/eln_data.yaml b/tests/data/xml/eln_data_xml.yaml similarity index 100% rename from tests/data/xml/eln_data.yaml rename to tests/data/xml/eln_data_xml.yaml From eba3753e2ff71642b49413cfd6fafff9772cfb9c Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 21:46:05 +0100 Subject: [PATCH 24/35] change energy and detector data writing --- pynxtools_xps/file_parser.py | 2 +- pynxtools_xps/reader.py | 75 ++++++++++++++++++++++------------- pynxtools_xps/reader_utils.py | 27 +++++-------- 3 files changed, 59 insertions(+), 45 deletions(-) diff --git a/pynxtools_xps/file_parser.py b/pynxtools_xps/file_parser.py index a19a4972..6a1a6288 100644 --- a/pynxtools_xps/file_parser.py +++ b/pynxtools_xps/file_parser.py @@ -59,7 +59,7 @@ class XpsDataFileParser: ) __vndr_err_msg__ = ( - "Need an XPSdata file from the following vendors: " f"{__vendors__}" + "Need an XPS data file from the following vendors: " f"{__vendors__}" ) def __init__(self, file_paths: List) -> None: diff --git a/pynxtools_xps/reader.py b/pynxtools_xps/reader.py index be357400..95dde274 100644 --- a/pynxtools_xps/reader.py +++ b/pynxtools_xps/reader.py @@ -117,6 +117,8 @@ def get_entries_and_detectors(config_dict, xps_data_dict): DETECTOR_SET.add(detector_nm) except AttributeError: continue + if not DETECTOR_SET: + DETECTOR_SET.add("detector0") # pylint: disable=too-many-locals @@ -140,18 +142,15 @@ def fill_data_group(key, key_part, entries_values, config_dict, template): count += 1 template[f"{root}@default"] = entry - data_field_key = key.replace("entry", entry) - data_group_key = data_field_key.rsplit("/data", 1)[0] + modified_key = key.replace("entry", entry) if key_part == "energy": - # Here, we need to use the energy value if the data/energy is - # written directly in the future. - energy_field_key = data_group_key energy = np.array(xr_data.coords["energy"].values) - template[energy_field_key] = energy + template[modified_key] = energy else: # Define energy axis and energy_indices + data_group_key = modified_key.rsplit("/data", 1)[0] template[f"{data_group_key}/energy/@long_name"] = "energy" template[f"{data_group_key}/@energy_indices"] = 0 @@ -169,7 +168,7 @@ def fill_data_group(key, key_part, entries_values, config_dict, template): template[indv_scan_key] = xr_data[data_var].data template[indv_scan_key_unit] = units - template[data_field_key] = np.mean( + template[modified_key] = np.mean( [ xr_data[x_arr].data for x_arr in xr_data.data_vars @@ -178,7 +177,7 @@ def fill_data_group(key, key_part, entries_values, config_dict, template): axis=0, ) - template[f"{data_field_key}_errors"] = np.std( + template[f"{modified_key}_errors"] = np.std( [ xr_data[x_arr].data for x_arr in xr_data.data_vars @@ -187,43 +186,63 @@ def fill_data_group(key, key_part, entries_values, config_dict, template): axis=0, ) - template[f"{data_field_key}/@long_name"] = "XPS intensity" + template[f"{modified_key}/@long_name"] = "XPS intensity" def fill_detector_group(key, entries_values, config_dict, xps_data_dict, template): - """Fill out fileds and attributes for NXdetector/NXdata""" + """Fill out fields and attributes for NXdetector/NXdata""" + + chan_count = "_chan" + scan_count = "_scan" for entry, xr_data in entries_values.items(): - chan_count = "_chan" + modified_key = key.replace("entry", entry) # unit_key = config_dict[f"{key}/@units"] # units = find_entry_and_value(xps_data_dict, unit_key, XPS_TOKEN) units = "counts_per_second" - # Iteration over scan + detector_scans = {detector: [] for detector in DETECTOR_SET} + + # Iteration over channels data_vars = [ data_var for data_var in xr_data.data_vars if chan_count in data_var ] - - detector_scans = {detector: [] for detector in DETECTOR_SET} + if not data_vars: + data_vars = [data_var for data_var in xr_data.data_vars] + channels_exist = False + else: + channels_exist = True for data_var in data_vars: - if chan_count in data_var: - detector_num = data_var.split(chan_count)[-1] - detector_nm = f"detector{detector_num}" - detector_scans[detector_nm] += [xr_data[data_var].data] - cycle_scan_num = data_var.split(chan_count)[0] - modified_key = key.replace("entry", entry) - modified_key = modified_key.replace("[detector]", f"[{detector_nm}]") - cycle_scan_key = modified_key.replace( - "raw_data/raw", f"raw_data/{cycle_scan_num}" - ) - template[cycle_scan_key] = xr_data[data_var].data - template[f"{cycle_scan_key}/@units"] = units + if channels_exist: + if chan_count in data_var: + detector_num = data_var.split(chan_count)[-1] + detector_nm = f"detector{detector_num}" + detector_scans[detector_nm] += [xr_data[data_var].data] + cycle_scan_num = data_var.split(chan_count)[0] + detector_key = modified_key.replace( + "[detector]", f"[{detector_nm}]" + ) + cycle_scan_key = detector_key.replace( + "raw_data/raw", f"raw_data/{cycle_scan_num}" + ) + template[cycle_scan_key] = xr_data[data_var].data + template[f"{cycle_scan_key}/@units"] = units + else: + # If there is no channel data, iterate over scans + detector_key = modified_key.replace("[detector]", "[detector0]") + if scan_count in data_var: + detector_scans["detector0"] += [xr_data[data_var].data] + scan_key = detector_key.replace( + "raw_data/raw", f"raw_data/{data_var}" + ) + + template[scan_key] = xr_data[data_var].data + template[f"{scan_key}/@units"] = units - # Add multi-dimensional `raw`array for each detector + # Add multi-dimensional `raw` array for each detector for detector_nm, value in detector_scans.items(): - modified_key = key.replace("entry", entry) modified_key = modified_key.replace("[detector]", f"[{detector_nm}]") template[modified_key] = np.array(value) diff --git a/pynxtools_xps/reader_utils.py b/pynxtools_xps/reader_utils.py index 2c37ad64..365a12f2 100644 --- a/pynxtools_xps/reader_utils.py +++ b/pynxtools_xps/reader_utils.py @@ -286,7 +286,7 @@ def construct_detector_data_key(spectrum): if "scan_no" in spectrum: scan_key = f'scans/Scan_{spectrum["scan_no"]}' else: - scan_key = "scans/Scan_0" + scan_key = f"scans/Scan_0" key = f"{cycle_key}/{scan_key}" @@ -298,18 +298,13 @@ def construct_detector_data_key(spectrum): def construct_entry_name(key): """Construction entry name.""" - key_parts = key.split("/") - - if key_parts and len(key_parts) > 1: - if len(key_parts) == 4: - # entry example : name_of_scan_region - return key_parts[3].split("_", 1)[1] - - else: - # entry example : sample__name_of_scan_region - return ( - f'{key_parts[2].split("_", 1)[1]}' - f"__" - f'{key_parts[4].split("_", 1)[1]}' - ) - return "" + name_parts = [] + + for key_part in ["Group_", "Region_", "RegionData_"]: + try: + pattern = rf"{key_part}(.*?)(?=\/|$)" + name_parts += [re.search(pattern, key).group(1)] + except AttributeError: + pass + + return "__".join(name_parts) From 1c03277a7bd18819b54ea14b30139a173626b56b Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 21:46:47 +0100 Subject: [PATCH 25/35] error fixes + alignment of mapping keys for all readers --- pynxtools_xps/config/config_vms.json | 4 ++-- pynxtools_xps/config/config_xml_specs.json | 2 +- pynxtools_xps/sle/sle_specs.py | 2 +- pynxtools_xps/txt/txt_scienta.py | 4 ++-- pynxtools_xps/txt/txt_vamas_export.py | 2 +- pynxtools_xps/xml/xml_specs.py | 3 ++- 6 files changed, 9 insertions(+), 8 deletions(-) diff --git a/pynxtools_xps/config/config_vms.json b/pynxtools_xps/config/config_vms.json index d7d9cdb2..5ee12c98 100644 --- a/pynxtools_xps/config/config_vms.json +++ b/pynxtools_xps/config/config_vms.json @@ -134,7 +134,7 @@ "detector_voltage/@units":"V", "count_time":"@xps_token:detector/dwell_time", "count_time/@units":"s", - "acquisition_mode":"@xps_token:detector/signal_mode", + "signal_mode":"@xps_token:detector/signal_mode", "device_information":{ "vendor":"@eln", "model":"@eln", @@ -283,7 +283,7 @@ "data":"@data:cycle", "data/@units":"@xps_token:data/y_units_1", "energy":"@data:energy", - "energy/@type":"@xps_token:data/x_units_1", + "energy/@type":"@xps_token:data/x_units", "energy/@units":"eV", "@energy_indices":"None", "@energy_depends":"None" diff --git a/pynxtools_xps/config/config_xml_specs.json b/pynxtools_xps/config/config_xml_specs.json index a592125e..7df556d1 100644 --- a/pynxtools_xps/config/config_xml_specs.json +++ b/pynxtools_xps/config/config_xml_specs.json @@ -239,7 +239,7 @@ "@axes":["energy"], "data":"@data:cycle", "data/@units":"counts", - "energy":"@link:/entry/process/energy_calibration/calibrated_axis", + "energy":"@data:energy", "energy/@type":"kinetic", "energy/@units":"eV", "@energy_indices":"None", diff --git a/pynxtools_xps/sle/sle_specs.py b/pynxtools_xps/sle/sle_specs.py index a57a3660..447a4e84 100644 --- a/pynxtools_xps/sle/sle_specs.py +++ b/pynxtools_xps/sle/sle_specs.py @@ -199,7 +199,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): """ # pylint: disable=too-many-locals,duplicate-code group_parent = f'{self._root_path}/Group_{spectrum["group_name"]}' - region_parent = f'{group_parent}/regions/Region_{spectrum["spectrum_type"]}' + region_parent = f'{group_parent}/Region_{spectrum["spectrum_type"]}' instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" diff --git a/pynxtools_xps/txt/txt_scienta.py b/pynxtools_xps/txt/txt_scienta.py index 09307cbe..84ecc640 100644 --- a/pynxtools_xps/txt/txt_scienta.py +++ b/pynxtools_xps/txt/txt_scienta.py @@ -130,8 +130,8 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): """ # pylint: disable=too-many-locals,duplicate-code - group_parent = f'{self._root_path}/Region_{spectrum["spectrum_type"]}' - region_parent = f'{group_parent}/regions/Region_{spectrum["region_name"]}' + group_parent = f'{self._root_path}/Group_{spectrum["spectrum_type"]}' + region_parent = f'{group_parent}/Region_{spectrum["region_name"]}' file_parent = f"{region_parent}/file_info" instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" diff --git a/pynxtools_xps/txt/txt_vamas_export.py b/pynxtools_xps/txt/txt_vamas_export.py index 87a2c3b5..3428262c 100644 --- a/pynxtools_xps/txt/txt_vamas_export.py +++ b/pynxtools_xps/txt/txt_vamas_export.py @@ -131,7 +131,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): """ # pylint: disable=too-many-locals,duplicate-code group_parent = f'{self._root_path}/Group_{spectrum["group_name"]}' - region_parent = f'{group_parent}/regions/Region_{spectrum["spectrum_type"]}' + region_parent = f'{group_parent}/Region_{spectrum["spectrum_type"]}' file_parent = f"{region_parent}/file_info" instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" diff --git a/pynxtools_xps/xml/xml_specs.py b/pynxtools_xps/xml/xml_specs.py index dace81b6..0ec52c2c 100644 --- a/pynxtools_xps/xml/xml_specs.py +++ b/pynxtools_xps/xml/xml_specs.py @@ -669,7 +669,8 @@ def collect_raw_data_to_construct_data(self): "scans": {}, } for key, val in self.metadata_dict.items(): - entry = construct_entry_name(key) + if not key.endswith("parameters/File"): + entry = construct_entry_name(key) if entry and (entry not in entry_list): self.entry_to_data[entry] = {"raw_data": copy.deepcopy(raw_dict)} From e1bf5b823bb068038e9dbc823bebde0677bb617b Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 21:53:18 +0100 Subject: [PATCH 26/35] error fix in example readme --- examples/phi/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/phi/README.md b/examples/phi/README.md index abea6157..dd976150 100644 --- a/examples/phi/README.md +++ b/examples/phi/README.md @@ -1,4 +1,4 @@ -# Example for .sle data +# Example for data from Phi VersaProbe 4 instruments This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (single spectra) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. From 7e46aeb567ebad680059c15830ee444d64dd1986 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 22:01:07 +0100 Subject: [PATCH 27/35] remove unneeded comments --- pynxtools_xps/phi/spe_pro_phi.py | 632 +++++++++++++++---------------- 1 file changed, 316 insertions(+), 316 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 6107e012..2cb99102 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -274,344 +274,344 @@ def construct_data(self): key_map = { "user": [ - "user_name", # + "user_name", ], "instrument": [ - "bias_box_mode", # - "instrument_model", # - "vendor", # - "source_analyser_angle", # - "source_analyser_angle/@units", # + "bias_box_mode", + "instrument_model", + "vendor", + "source_analyser_angle", + "source_analyser_angle/@units", ], "xray_source": [ - "scan_deflection_span_x", # - "scan_deflection_span_x/@units", # - "scan_deflection_span_y", # - "scan_deflection_span_y/@units", # - "scan_deflection_offset_x", # - "scan_deflection_offset_x/@units", # - "scan_deflection_offset_y/@units", # - "scan_deflection_offset_x/@units", # - "xray_anode_material", # - "xray_anode_position", # - "xray_beam_voltage", # - "xray_beam_voltage/@units", # - "xray_blanking_voltage", # - "xray_blanking_voltage/@units", # - "xray_condenser_lens_voltage", # - "xray_condenser_lens_voltage/@units", # - "xray_delay_factor_x", # - "xray_delay_factor_y", # - "xray_emission_control", # - "xray_emission_current", # - "xray_emission_current/@units", # - "xray_filament_current", # - "xray_filament_current/@units", # - "xray_high_power", # - "xray_high_voltage", # - "xray_high_voltage/@units", # - "xray_interlace_interval", # - "xray_magnification_factor_x", # - "xray_magnification_factor_y", # - "xray_max_filament_current", # - "xray_max_filament_current/@units", # - "xray_monochromatized", # - "xray_objective_coil_current", # - "xray_objective_coil_current/@units", # - "xray_offset", # - "xray_offset/@units", # - "xray_power", # - "xray_power/@units", # - "xray_rotation", # TRANSFORMATIONS - "xray_rotation/@units", # TRANSFORMATIONS + "scan_deflection_span_x", + "scan_deflection_span_x/@units", + "scan_deflection_span_y", + "scan_deflection_span_y/@units", + "scan_deflection_offset_x", + "scan_deflection_offset_x/@units", + "scan_deflection_offset_y/@units", + "scan_deflection_offset_x/@units", + "xray_anode_material", + "xray_anode_position", + "xray_beam_voltage", + "xray_beam_voltage/@units", + "xray_blanking_voltage", + "xray_blanking_voltage/@units", + "xray_condenser_lens_voltage", + "xray_condenser_lens_voltage/@units", + "xray_delay_factor_x", + "xray_delay_factor_y", + "xray_emission_control", + "xray_emission_current", + "xray_emission_current/@units", + "xray_filament_current", + "xray_filament_current/@units", + "xray_high_power", + "xray_high_voltage", + "xray_high_voltage/@units", + "xray_interlace_interval", + "xray_magnification_factor_x", + "xray_magnification_factor_y", + "xray_max_filament_current", + "xray_max_filament_current/@units", + "xray_monochromatized", + "xray_objective_coil_current", + "xray_objective_coil_current/@units", + "xray_offset", + "xray_offset/@units", + "xray_power", + "xray_power/@units", + "xray_rotation", + "xray_rotation/@units", "xray_step_delay_read_beam", "xray_steps_per_diameter", - "xray_stigmator_x", # - "xray_stigmator_x/@units", # - "xray_stigmator_y", # - "xray_stigmator_x/@units", # + "xray_stigmator_x", + "xray_stigmator_x/@units", + "xray_stigmator_y", + "xray_stigmator_x/@units", ], "beam": [ - "xray_beam_diameter", # - "xray_beam_diameter/@units", # - "xray_energy", # - "xray_energy/@units", # - "xray_spot_size", # - "xray_spot_size/@units", # + "xray_beam_diameter", + "xray_beam_diameter/@units", + "xray_energy", + "xray_energy/@units", + "xray_spot_size", + "xray_spot_size/@units", ], "analyser": [ "analyser_retardation_gain", - "analyser_solid_angle", # - "analyser_solid_angle/@units", # - "analyser_work_function", # - "analyser_work_function/@units", # - "sxi_auto_contrast", # - "sxi_auto_contrast_high", # - "sxi_auto_contrast_low", # - "sxi_binding_energy", # - "sxi_binding_energy/@units", # - "sxi_display_mode", # - "sxi_filename", # - "sxi_persistence", # - "sxi_rotator", # - "sxi_rotator/@units", # + "analyser_solid_angle", + "analyser_solid_angle/@units", + "analyser_work_function", + "analyser_work_function/@units", + "sxi_auto_contrast", + "sxi_auto_contrast_high", + "sxi_auto_contrast_low", + "sxi_binding_energy", + "sxi_binding_energy/@units", + "sxi_display_mode", + "sxi_filename", + "sxi_persistence", + "sxi_rotator", + "sxi_rotator/@units", "sxi_sec_per_display", - "sxi_shutter_bias", # - "sxi_shutter_bias_voltage", # - "sxi_shutter_bias_voltage/@units", # + "sxi_shutter_bias", + "sxi_shutter_bias_voltage", + "sxi_shutter_bias_voltage/@units", ], "collectioncolumn": [ "narrow_acceptance_angle", - "sxi_lens2_voltage", # - "sxi_lens2_voltage/@units", # - "sxi_lens3_voltage", # - "sxi_lens3_voltage/@units", # - "sxi_lens4_voltage", # - "sxi_lens4_voltage/@units", # - "sxi_lens5_voltage", # - "sxi_lens5_voltage/@units", # - "sxi_lens_bias_voltage", # - "sxi_lens_bias_voltage/@units", # + "sxi_lens2_voltage", + "sxi_lens2_voltage/@units", + "sxi_lens3_voltage", + "sxi_lens3_voltage/@units", + "sxi_lens4_voltage", + "sxi_lens4_voltage/@units", + "sxi_lens5_voltage", + "sxi_lens5_voltage/@units", + "sxi_lens_bias_voltage", + "sxi_lens_bias_voltage/@units", ], "energydispersion": [ - "energy_scan_mode", # - "pass_energy", # - "pass_energy/@units", # - "xps_scan_mode", # + "energy_scan_mode", + "pass_energy", + "pass_energy/@units", + "xps_scan_mode", ], "detector": [ - "channel_1_info", # - "channel_2_info", # - "channel_3_info", # - "channel_4_info", # - "channel_5_info", # - "channel_6_info", # - "channel_7_info", # - "channel_8_info", # - "channel_9_info", # - "channel_10_info", # - "channel_11_info", # - "channel_12_info", # - "channel_13_info", # - "channel_14_info", # - "channel_15_info", # - "channel_16_info", # - "channel_17_info", # - "channel_18_info", # - "channel_19_info", # - "channel_20_info", # - "channel_21_info", # - "channel_22_info", # - "channel_23_info", # - "channel_24_info", # - "channel_25_info", # - "channel_26_info", # - "channel_27_info", # - "channel_28_info", # - "channel_29_info", # - "channel_30_info", # - "channel_31_info", # - "channel_32_info", # - "delay_before_acquire", # - "delay_before_acquire/@units", # - "detector_acquisition_time", # - "detector_acquisition_time/@units", # - "number_of_channels", # - "refresh_persistence", # - "dwell_time", # - "dwell_time/@units", # - "sca_multiplier_voltage", # - "sca_multiplier_voltage/@units", # + "channel_1_info", + "channel_2_info", + "channel_3_info", + "channel_4_info", + "channel_5_info", + "channel_6_info", + "channel_7_info", + "channel_8_info", + "channel_9_info", + "channel_10_info", + "channel_11_info", + "channel_12_info", + "channel_13_info", + "channel_14_info", + "channel_15_info", + "channel_16_info", + "channel_17_info", + "channel_18_info", + "channel_19_info", + "channel_20_info", + "channel_21_info", + "channel_22_info", + "channel_23_info", + "channel_24_info", + "channel_25_info", + "channel_26_info", + "channel_27_info", + "channel_28_info", + "channel_29_info", + "channel_30_info", + "channel_31_info", + "channel_32_info", + "delay_before_acquire", + "delay_before_acquire/@units", + "detector_acquisition_time", + "detector_acquisition_time/@units", + "number_of_channels", + "refresh_persistence", + "dwell_time", + "dwell_time/@units", + "sca_multiplier_voltage", + "sca_multiplier_voltage/@units", ], "manipulator": [ - "stage_x", # - "stage_x/@units", # - "stage_y", # - "stage_y/@units", # - "stage_z", # - "stage_z/@units", # - "stage_azimuth", # - "stage_azimuth/@units", # - "stage_polar", # - "stage_polar/@units", # - "stage_current_rotation_speed", # - "stage_current_rotation_speed/@units", # + "stage_x", + "stage_x/@units", + "stage_y", + "stage_y/@units", + "stage_z", + "stage_z/@units", + "stage_azimuth", + "stage_azimuth/@units", + "stage_polar", + "stage_polar/@units", + "stage_current_rotation_speed", + "stage_current_rotation_speed/@units", ], "defect_positioner": [ - "defect_positioner_alignment", # - "defect_positioner_comment", # - "defect_positioner_id", # - "defect_positioner_reference_image", # - "defect_positioner_rotation", # - "defect_positioner_rotation/@units", # - "defect_positioner_tilt", # - "defect_positioner_tilt/@units", # - "defect_positioner_u", # - "defect_positioner_u/@units", # - "defect_positioner_v", # - "defect_positioner_v/@units", # - "defect_positioner_x", # - "defect_positioner_x/@units", # - "defect_positioner_y", # - "defect_positioner_y/@units", # - "defect_positioner_z", # - "defect_positioner_z/@units", # + "defect_positioner_alignment", + "defect_positioner_comment", + "defect_positioner_id", + "defect_positioner_reference_image", + "defect_positioner_rotation", + "defect_positioner_rotation/@units", + "defect_positioner_tilt", + "defect_positioner_tilt/@units", + "defect_positioner_u", + "defect_positioner_u/@units", + "defect_positioner_v", + "defect_positioner_v/@units", + "defect_positioner_x", + "defect_positioner_x/@units", + "defect_positioner_y", + "defect_positioner_y/@units", + "defect_positioner_z", + "defect_positioner_z/@units", ], "c60_ion_gun": [ - "c60_ion_gun", # + "c60_ion_gun", ], "flood_gun": [ - "auto_flood_gun", # - "flood_gun_current", # - "flood_gun_current/@units", # - "flood_gun_energy", # - "flood_gun_energy/@units", # - "flood_gun_extractor", # - "flood_gun_extractor/@units", # - "flood_gun_filament_current", # - "flood_gun_filament_current/@units", # - "flood_gun_gain", # - "flood_gun_mode", # - "flood_gun_pulse_frequency", # - "flood_gun_pulse_frequency/@units", # - "flood_gun_pulse_length", # - "flood_gun_pulse_length/@units", # - "flood_gun_ramp_rate", # - "flood_gun_ramp_rate/@units", # - "flood_gun_time_per_step", # - "flood_gun_time_per_step/@units", # - "flood_gun_x_steering", # - "flood_gun_x_steering/@units", # - "flood_gun_y_steering", # - "flood_gun_y_steering/@units", # + "auto_flood_gun", + "flood_gun_current", + "flood_gun_current/@units", + "flood_gun_energy", + "flood_gun_energy/@units", + "flood_gun_extractor", + "flood_gun_extractor/@units", + "flood_gun_filament_current", + "flood_gun_filament_current/@units", + "flood_gun_gain", + "flood_gun_mode", + "flood_gun_pulse_frequency", + "flood_gun_pulse_frequency/@units", + "flood_gun_pulse_length", + "flood_gun_pulse_length/@units", + "flood_gun_ramp_rate", + "flood_gun_ramp_rate/@units", + "flood_gun_time_per_step", + "flood_gun_time_per_step/@units", + "flood_gun_x_steering", + "flood_gun_x_steering/@units", + "flood_gun_y_steering", + "flood_gun_y_steering/@units", ], "gcib": [ - "gcib_bend_voltage", # - "gcib_bend_voltage/@units", # - "gcib_cluster_size", # - "gcib_cluster_size/@units", # - "gcib_emission", # - "gcib_emission/@units", # - "gcib_energy_per_atom", # - "gcib_energy_per_atom/@units", # - "gcib_extractor", # - "gcib_extractor/@units", # - "gcib_focus", # - "gcib_focus/@units", # - "gcib_gas_pressure", # - "gcib_gas_pressure/@units", # - "gcib_high_voltage", # - "gcib_high_voltage/@units", # - "gcib_ionization", # - "gcib_ionization/@units", # - "gcib_magnet_current", # - "gcib_magnet_current/@units", # - "gcib_objective", # - "gcib_objective/@units", # - "gcib_raster_offset_x", # - "gcib_raster_offset_x/@units", # - "gcib_raster_offset_y", # - "gcib_raster_offset_y/@units", # - "gcib_raster_size_x", # - "gcib_raster_size_x/@units", # - "gcib_raster_size_y", # - "gcib_raster_size_y/@units", # - "gcib_sputter_rate", # - "gcib_sputter_rate/@units", # - "gcib_wien_filter_voltage", # - "gcib_wien_filter_voltage/@units", # + "gcib_bend_voltage", + "gcib_bend_voltage/@units", + "gcib_cluster_size", + "gcib_cluster_size/@units", + "gcib_emission", + "gcib_emission/@units", + "gcib_energy_per_atom", + "gcib_energy_per_atom/@units", + "gcib_extractor", + "gcib_extractor/@units", + "gcib_focus", + "gcib_focus/@units", + "gcib_gas_pressure", + "gcib_gas_pressure/@units", + "gcib_high_voltage", + "gcib_high_voltage/@units", + "gcib_ionization", + "gcib_ionization/@units", + "gcib_magnet_current", + "gcib_magnet_current/@units", + "gcib_objective", + "gcib_objective/@units", + "gcib_raster_offset_x", + "gcib_raster_offset_x/@units", + "gcib_raster_offset_y", + "gcib_raster_offset_y/@units", + "gcib_raster_size_x", + "gcib_raster_size_x/@units", + "gcib_raster_size_y", + "gcib_raster_size_y/@units", + "gcib_sputter_rate", + "gcib_sputter_rate/@units", + "gcib_wien_filter_voltage", + "gcib_wien_filter_voltage/@units", ], "neutral_ion_gun": [ - "auto_neutral_ion_source", # - "neutral_bend_voltage", # - "neutral_bend_voltage/@units", # - "neutral_condenser_lens_voltage", # - "neutral_condenser_lens_voltage/@units", # - "neutral_current", # - "neutral_current/@units", # - "neutral_deflection_bias", # - "neutral_deflection_bias/@units", # - "neutral_emission", # - "neutral_emission/@units", # - "neutral_energy", # - "neutral_energy/@units", # - "neutral_float_enabled", # - "neutral_float_voltage", # - "neutral_float_voltage/@units", # - "neutral_grid_voltage", # - "neutral_grid_voltage/@units", # - "neutral_ion", # - "neutral_ion_gun_gas_pressure", # - "neutral_ion_gun_gas_pressure/@units", # - "neutral_objective_lens_voltage", # - "neutral_objective_lens_voltage/@units", # - "neutral_raster_offset_x", # - "neutral_raster_offset_x/@units", # - "neutral_raster_offset_y", # - "neutral_raster_offset_y/@units", # - "neutral_raster_x", # - "neutral_raster_x/@units", # - "neutral_raster_y", # - "neutral_raster_y/@units", # - "neutral_rate", # - "neutral_rate/@units", # - "neutral_target_timed_on_time", # - "neutral_target_timed_on_time/@units", # + "auto_neutral_ion_source", + "neutral_bend_voltage", + "neutral_bend_voltage/@units", + "neutral_condenser_lens_voltage", + "neutral_condenser_lens_voltage/@units", + "neutral_current", + "neutral_current/@units", + "neutral_deflection_bias", + "neutral_deflection_bias/@units", + "neutral_emission", + "neutral_emission/@units", + "neutral_energy", + "neutral_energy/@units", + "neutral_float_enabled", + "neutral_float_voltage", + "neutral_float_voltage/@units", + "neutral_grid_voltage", + "neutral_grid_voltage/@units", + "neutral_ion", + "neutral_ion_gun_gas_pressure", + "neutral_ion_gun_gas_pressure/@units", + "neutral_objective_lens_voltage", + "neutral_objective_lens_voltage/@units", + "neutral_raster_offset_x", + "neutral_raster_offset_x/@units", + "neutral_raster_offset_y", + "neutral_raster_offset_y/@units", + "neutral_raster_x", + "neutral_raster_x/@units", + "neutral_raster_y", + "neutral_raster_y/@units", + "neutral_rate", + "neutral_rate/@units", + "neutral_target_timed_on_time", + "neutral_target_timed_on_time/@units", ], "sputter_gun": [ - "bend_voltage", # - "bend_voltage/@units", # - "condenser_lens_voltage", # - "condenser_lens_voltage/@units", # - "deflection_bias", # - "deflection_bias/@units", # - "float_enabled", # - "float_voltage", # - "float_voltage/@units", # - "grid_voltage", # - "grid_voltage/@units", # - "ion_gun_gas_pressure", # - "ion_gun_gas_pressure/@units", # - "ion_gun_mode", # - "objective_lens_voltage", # - "objective_lens_voltage/@units", # - "sputter_current", # - "sputter_current/@units", # - "sputter_emission", # - "sputter_emission/@units", # - "sputter_energy", # - "sputter_energy/@units", # - "sputter_ion", # - "sputter_raster_offset_x", # - "sputter_raster_offset_x/@units", # - "sputter_raster_offset_y", # - "sputter_raster_offset_y/@units", # - "sputter_raster_x", # - "sputter_raster_x/@units", # - "sputter_raster_y", # - "sputter_raster_y/@units", # - "sputter_rate", # - "sputter_rate/@units", # - "target_sputter_time", # - "target_sputter_time/@units", # + "bend_voltage", + "bend_voltage/@units", + "condenser_lens_voltage", + "condenser_lens_voltage/@units", + "deflection_bias", + "deflection_bias/@units", + "float_enabled", + "float_voltage", + "float_voltage/@units", + "grid_voltage", + "grid_voltage/@units", + "ion_gun_gas_pressure", + "ion_gun_gas_pressure/@units", + "ion_gun_mode", + "objective_lens_voltage", + "objective_lens_voltage/@units", + "sputter_current", + "sputter_current/@units", + "sputter_emission", + "sputter_emission/@units", + "sputter_energy", + "sputter_energy/@units", + "sputter_ion", + "sputter_raster_offset_x", + "sputter_raster_offset_x/@units", + "sputter_raster_offset_y", + "sputter_raster_offset_y/@units", + "sputter_raster_x", + "sputter_raster_x/@units", + "sputter_raster_y", + "sputter_raster_y/@units", + "sputter_rate", + "sputter_rate/@units", + "target_sputter_time", + "target_sputter_time/@units", ], "sample": [], "process": [ "deconvolution", "deconvolution_pass_energy", "deconvolution_pass_energy/@units", - "energy_recalibration", # - "energy_reference_energy", # - "energy_reference_energy/@units", # - "energy_reference_peak", # - "intensity_calibration_coefficients", # - "intensity_recalibration", # + "energy_recalibration", + "energy_reference_energy", + "energy_reference_energy/@units", + "energy_reference_peak", + "intensity_calibration_coefficients", + "intensity_recalibration", ], "data": [ - "energy", # - "energy/@type", # - "energy/@units", # - "n_values", # + "energy", + "energy/@type", + "energy/@units", + "n_values", ], "file_info": [ "experiment_id", @@ -620,31 +620,31 @@ def construct_data(self): "file_type", "photo_filename", "software_version", - "acquisition_file_date", # + "acquisition_file_date", "acquisition_filename", ], "region": [ - "area_definition", # - "area_description", # - "area_hr_photo_correction", # - "area_id", # - "full_region", # + "area_definition", + "area_description", + "area_hr_photo_correction", + "area_id", + "full_region", "image_size_x", "image_size_y", - "no_spatial_areas", # - "no_spectral_regions", # - "no_spectral_regions_full", # + "no_spatial_areas", + "no_spectral_regions", + "no_spectral_regions_full", "sem_field_of_view", - "region_background", # - "region_definition", # - "region_definition2", # - "region_hero", # - "region_id", # - "region_ir", # - "survey_num_of_cycles", # - "technique", # - "technique_ex", # - "tfc_parameters", # + "region_background", + "region_definition", + "region_definition2", + "region_hero", + "region_id", + "region_ir", + "survey_num_of_cycles", + "technique", + "technique_ex", + "tfc_parameters", ], "profiling": [ "no_depth_profile_data_cycles", From cd02e0dfff30f8d79e1014c00138f2b4e644672f Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 22:03:25 +0100 Subject: [PATCH 28/35] add function docstrings where missing --- pynxtools_xps/phi/spe_pro_phi.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 2cb99102..5737eeb0 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -266,7 +266,7 @@ def _select_parser(self): return PhiParser() def construct_data(self): - """Map TXT format to NXmpes-ready dict.""" + """Map Phi format to NXmpes-ready dict.""" # pylint: disable=duplicate-code spectra = copy.deepcopy(self.raw_data) @@ -1185,6 +1185,7 @@ def _parse_binary_scan(self, binary_scan_data): return parsed_data def _check_encoding(self): + """Check if the binary data is single or double encoded.""" datasize = sum( [s["spectrum_header"][8] * s["spectrum_header"][9] for s in self.spectra] ) From eb75b63c605889cb4ecdaf9a64275a982e22aaaa Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Mon, 25 Mar 2024 22:24:39 +0100 Subject: [PATCH 29/35] add type hinting --- pynxtools_xps/phi/phi_data_model.py | 1 + pynxtools_xps/phi/spe_pro_phi.py | 77 +++++++++++++++-------------- 2 files changed, 40 insertions(+), 38 deletions(-) diff --git a/pynxtools_xps/phi/phi_data_model.py b/pynxtools_xps/phi/phi_data_model.py index b70b54c2..09f8ac4b 100644 --- a/pynxtools_xps/phi/phi_data_model.py +++ b/pynxtools_xps/phi/phi_data_model.py @@ -356,6 +356,7 @@ class PhiSpectralRegion(XpsDataclass): pass_energy: float = 0.0 pass_energy_units: str = "eV" energy_type: str = "kinetic" + energy_units: str = "eV" @dataclass diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 5737eeb0..9e319f04 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -26,7 +26,8 @@ import copy import datetime import struct -from typing import Any, Dict, List +from typing import Any, Dict, List, Union +from pathlib import Path import pytz import xarray as xr import numpy as np @@ -272,7 +273,7 @@ def construct_data(self): self._xps_dict["data"]: dict = {} - key_map = { + key_map: Dict[str, List[str]] = { "user": [ "user_name", ], @@ -675,7 +676,9 @@ def construct_data(self): for spectrum in spectra: self._update_xps_dict_with_spectrum(spectrum, key_map) - def _update_xps_dict_with_spectrum(self, spectrum, key_map): + def _update_xps_dict_with_spectrum( + self, spectrum: Dict[str, Any], key_map: Dict[str, List[str]] + ): """ Map one spectrum from raw data to NXmpes-ready dict. @@ -690,7 +693,7 @@ def _update_xps_dict_with_spectrum(self, spectrum, key_map): instrument_parent = f"{region_parent}/instrument" analyser_parent = f"{instrument_parent}/analyser" - path_map = { + path_map: Dict[str, str] = { "file_info": f"{file_parent}", "user": f"{region_parent}/user", "instrument": f"{instrument_parent}", @@ -772,16 +775,16 @@ def __init__(self): """ self.raw_data: str = "" - self.spectra = [] + self.spectra: List[Dict[str, Any]] = [] self.metadata = PhiMetadata() self.binary_header_length = 4 self.spectra_header_length = 24 - self.encoding = [" Date: Wed, 27 Mar 2024 12:33:50 +0100 Subject: [PATCH 30/35] re compiling, readme update, small writing update --- examples/phi/README.md | 2 +- pynxtools_xps/phi/spe_pro_phi.py | 11 ++++------- pynxtools_xps/reader_utils.py | 21 ++++++++++++--------- 3 files changed, 17 insertions(+), 17 deletions(-) diff --git a/examples/phi/README.md b/examples/phi/README.md index dd976150..c65d2ecb 100644 --- a/examples/phi/README.md +++ b/examples/phi/README.md @@ -1,6 +1,6 @@ # Example for data from Phi VersaProbe 4 instruments -This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (single spectra) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. +This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (sputter profile / external parameter scan / ....) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. ### For the .spe data (single spectrum): ```console_ diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 9e319f04..9024230f 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -77,7 +77,7 @@ "neutral_condensor_volt": "neutral_condenser_lens_voltage", "neutral_objective_volt": "neutral_objective_lens_voltage", "neutral_bend_volt": "neutral_bend_voltage", - "no_d_p_data_cyc": "no_depth_profile_data_cycles", + "no_d_p_data_cyc": "no_depth_profile_cycles", "no_pre_sputter_cyc": "no_pre_sputter_cycles", "sample_rotation": "profiling_sample_rotation", "depth_recal": "profiling_depth_recalibration", @@ -648,7 +648,7 @@ def construct_data(self): "tfc_parameters", ], "profiling": [ - "no_depth_profile_data_cycles", + "no_depth_profile_cycles", "no_pre_sputter_cycles", "profiling_sputter_delay", "profiling_sputter_delay/@units", @@ -720,11 +720,8 @@ def _update_xps_dict_with_spectrum( for grouping, spectrum_keys in key_map.items(): root = path_map[str(grouping)] for spectrum_key in spectrum_keys: - try: - mpes_key = spectrum_key - self._xps_dict[f"{root}/{mpes_key}"] = spectrum[spectrum_key] - except KeyError: - pass + mpes_key = spectrum_key + self._xps_dict[f"{root}/{mpes_key}"] = spectrum.get(spectrum_key) # Create keys for writing to data and detector entry = construct_entry_name(region_parent) diff --git a/pynxtools_xps/reader_utils.py b/pynxtools_xps/reader_utils.py index 365a12f2..774b70ce 100644 --- a/pynxtools_xps/reader_utils.py +++ b/pynxtools_xps/reader_utils.py @@ -286,7 +286,7 @@ def construct_detector_data_key(spectrum): if "scan_no" in spectrum: scan_key = f'scans/Scan_{spectrum["scan_no"]}' else: - scan_key = f"scans/Scan_0" + scan_key = "scans/Scan_0" key = f"{cycle_key}/{scan_key}" @@ -296,15 +296,18 @@ def construct_detector_data_key(spectrum): return key +KEY_PATTERNS = [ + re.compile(rf"{key_part}(.*?)(?=\/|$)") + for key_part in ["Group_", "Region_", "RegionData_"] +] + + def construct_entry_name(key): - """Construction entry name.""" + """Construct entry name.""" name_parts = [] - for key_part in ["Group_", "Region_", "RegionData_"]: - try: - pattern = rf"{key_part}(.*?)(?=\/|$)" - name_parts += [re.search(pattern, key).group(1)] - except AttributeError: - pass - + for key_pattern in KEY_PATTERNS: + match = re.search(key_pattern, key) + if match: + name_parts.append(match.group(1)) return "__".join(name_parts) From c3c29b23eecba36870f05ff6a4080d8b49273c0e Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Wed, 27 Mar 2024 19:55:27 +0100 Subject: [PATCH 31/35] iterate dict instead of checking every single condition, cleaner entry writing --- pynxtools_xps/phi/spe_pro_phi.py | 23 +++++++++++------------ pynxtools_xps/reader.py | 24 +++++++++++++++--------- 2 files changed, 26 insertions(+), 21 deletions(-) diff --git a/pynxtools_xps/phi/spe_pro_phi.py b/pynxtools_xps/phi/spe_pro_phi.py index 9024230f..fd136d4b 100644 --- a/pynxtools_xps/phi/spe_pro_phi.py +++ b/pynxtools_xps/phi/spe_pro_phi.py @@ -879,22 +879,21 @@ def parse_header_into_metadata(self, header: List[str]): def map_keys(key: str, channel_count: int): """Maps key names for better identification of fields.""" - if key.startswith("neut"): - key = key.replace("neut_", "neutral_") - - elif key.startswith("prof"): - key = key.replace("prof_", "profiling_") - - elif key.startswith("x_ray"): - key = key.replace("x_ray", "xray") + prefix_map = { + "neut": ("neut_", "neutral_"), + "prof": ("prof_", "profiling_"), + "x_ray": ("x_ray", "xray"), + "egun_neut": ("egun_neut", "flood_gun"), + } - elif key.startswith("egun_neut"): - key = key.replace("egun_neut", "flood_gun") + for prefix, (initial, replacement) in prefix_map.items(): + if key.startswith(prefix): + key = key.replace(initial, replacement) - elif key.startswith("sxi_lens"): + if key.startswith("sxi_lens"): key += "_voltage" - elif key.startswith("channel _info"): + if key.startswith("channel _info"): key = f"channel_{channel_count}_info" channel_count += 1 diff --git a/pynxtools_xps/reader.py b/pynxtools_xps/reader.py index 95dde274..5256ab05 100644 --- a/pynxtools_xps/reader.py +++ b/pynxtools_xps/reader.py @@ -142,7 +142,7 @@ def fill_data_group(key, key_part, entries_values, config_dict, template): count += 1 template[f"{root}@default"] = entry - modified_key = key.replace("entry", entry) + modified_key = key.replace("/ENTRY[entry]/", f"/ENTRY[{entry}]/") if key_part == "energy": energy = np.array(xr_data.coords["energy"].values) @@ -196,7 +196,7 @@ def fill_detector_group(key, entries_values, config_dict, xps_data_dict, templat scan_count = "_scan" for entry, xr_data in entries_values.items(): - modified_key = key.replace("entry", entry) + modified_key = key.replace("/ENTRY[entry]/", f"/ENTRY[{entry}]/") # unit_key = config_dict[f"{key}/@units"] # units = find_entry_and_value(xps_data_dict, unit_key, XPS_TOKEN) @@ -222,7 +222,7 @@ def fill_detector_group(key, entries_values, config_dict, xps_data_dict, templat detector_scans[detector_nm] += [xr_data[data_var].data] cycle_scan_num = data_var.split(chan_count)[0] detector_key = modified_key.replace( - "[detector]", f"[{detector_nm}]" + "/DETECTOR[detector]/", f"/DETECTOR[{detector_nm}]/" ) cycle_scan_key = detector_key.replace( "raw_data/raw", f"raw_data/{cycle_scan_num}" @@ -231,7 +231,9 @@ def fill_detector_group(key, entries_values, config_dict, xps_data_dict, templat template[f"{cycle_scan_key}/@units"] = units else: # If there is no channel data, iterate over scans - detector_key = modified_key.replace("[detector]", "[detector0]") + detector_key = modified_key.replace( + "/DETECTOR[detector]/", "/DETECTOR[{detector0}]/" + ) if scan_count in data_var: detector_scans["detector0"] += [xr_data[data_var].data] scan_key = detector_key.replace( @@ -243,7 +245,9 @@ def fill_detector_group(key, entries_values, config_dict, xps_data_dict, templat # Add multi-dimensional `raw` array for each detector for detector_nm, value in detector_scans.items(): - modified_key = modified_key.replace("[detector]", f"[{detector_nm}]") + modified_key = modified_key.replace( + "/DETECTOR[detector]/", f"/DETECTOR[{detector_nm}]/" + ) template[modified_key] = np.array(value) @@ -278,14 +282,16 @@ def fill_template_with_value(key, value, template): for entry in ENTRY_SET: if isinstance(value, dict) and LINK_TOKEN in value: # Reset link to original - value[LINK_TOKEN] = initial_link_text.replace("entry", f"{entry}") + value[LINK_TOKEN] = initial_link_text.replace("/entry/", f"/{entry}/") - modified_key = key.replace("[entry]", f"[{entry}]") + modified_key = key.replace("/ENTRY[entry]/", f"/ENTRY[{entry}]/") # Do for all detectors if "[detector]" in key: for detector in DETECTOR_SET: - detr_key = modified_key.replace("[detector]", f"[{detector}]") + detr_key = modified_key.replace( + "/DETECTOR[detector]/", f"/DETECTOR[{detector}]/" + ) template[detr_key] = value if isinstance(value, dict) and LINK_TOKEN in value: @@ -337,7 +343,7 @@ def fill_template_with_xps_data(config_dict, xps_data_dict, template): xps_data_dict, key_part, dt_typ=XPS_TOKEN ) for entry, ent_value in entries_values.items(): - modified_key = key.replace("[entry]", f"[{entry}]") + modified_key = key.replace("/ENTRY[entry]/", f"/ENTRY[{entry}]/") fill_template_with_value(modified_key, ent_value, template) else: From cf5fb8d1919ae061ecb4769a7ae1d17a186c2044 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 28 Mar 2024 10:22:15 +0100 Subject: [PATCH 32/35] add example and test data for Phi reader --- examples/phi/SnO2_10nm.spe | Bin 0 -> 12982 bytes examples/phi/SnO2_10nm.spe.nxs | Bin 0 -> 278240 bytes examples/phi/SnO2_10nm_1.pro | Bin 0 -> 181595 bytes examples/phi/SnO2_10nm_1.pro.nxs | Bin 0 -> 1865888 bytes examples/phi/eln_data_phi.yaml | 162 +++++++++++++++++++++++++++ examples/phi/output.nxs | Bin 0 -> 737056 bytes tests/data/pro/SnO2_10nm_1.pro | Bin 0 -> 181595 bytes tests/data/pro/eln_data_phi_pro.yaml | 162 +++++++++++++++++++++++++++ tests/data/spe/SnO2_10nm.spe | Bin 0 -> 12982 bytes tests/data/spe/eln_data_phi_pro.yaml | 162 +++++++++++++++++++++++++++ 10 files changed, 486 insertions(+) create mode 100644 examples/phi/SnO2_10nm.spe create mode 100644 examples/phi/SnO2_10nm.spe.nxs create mode 100644 examples/phi/SnO2_10nm_1.pro create mode 100644 examples/phi/SnO2_10nm_1.pro.nxs create mode 100644 examples/phi/eln_data_phi.yaml create mode 100644 examples/phi/output.nxs create mode 100644 tests/data/pro/SnO2_10nm_1.pro create mode 100644 tests/data/pro/eln_data_phi_pro.yaml create mode 100644 tests/data/spe/SnO2_10nm.spe create mode 100644 tests/data/spe/eln_data_phi_pro.yaml diff --git a/examples/phi/SnO2_10nm.spe b/examples/phi/SnO2_10nm.spe new file mode 100644 index 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z8S$$9LZT*!V-L)X5Bu0su7#~Qj$HFQ7J(BZJNejVA9a@LJTm7!QW z+4{G6Eq`tPp)?zxzbAbb=lOe-$nri;{rB=qpWAu<@ZaTM*rYLgB@k@=KkZ$?4T3-r zqyP;*jPaq75_sBQUM9sNhVzA@_? zkxLk>jt+ST`X}TfzJ9cypF@6vc9669m-@zMv8q;^B;_^qW1Sc1Eb{XuZ0A z5EuTcasPQbk2=%CQTKZ|>P-*Fc*nz0*LpbWYY#`A@8O_t&^%mFQ9drH6(2VXhppd> z5Z||%+c?h~;{fI<$rs}QdR_9v`!;4KdC?%hP%j3=fEW-1Vn7Ut0Wly3#DEwO1CwUp E4Ku>Qs{jB1 literal 0 HcmV?d00001 diff --git a/examples/phi/eln_data_phi.yaml b/examples/phi/eln_data_phi.yaml new file mode 100644 index 00000000..0ef7e938 --- /dev/null +++ b/examples/phi/eln_data_phi.yaml @@ -0,0 +1,162 @@ +definition: + value: NXmpes + version: 1.0 +title: SnO2_10nnm +experiment_institution: Justus-Liebig-Universität Gießen +experiment_facility: AG Spektroskopie und Optik +experiment_laboratory: XPS Lab +user: + name: Sebastian Benz + affiliation: Justus-Liebig-Universität Gießen, AG Spektroskopie und Optik + orcid: null + email: null +instrument: + energy_resolution: + type: calibrated + resolution: + value: 0.1 + unit: eV + source_xray: + type: Fixed Tube X-ray + probe: photon + device_information: + vendor: PHI Electronics + model: VersaProbe 4 X-ray Source + identifier: null + beam_xray: + distance: + value: 0.0 + unit: mm + source_gas_cluster_ion_beam: + description: argon cluster GCIB + source_neutral_ion_gun: + description: monoatomic ion source + source_sputter_gun: + description: sputter gun + analyser: + description: hemispherical + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + collectioncolumn: + scheme: angular dispersive + device_information: + vendor: PHI Electronics + model: VersaProbe 4 + identifier: null + energydispersion: + scheme: hemispherical + diameter: + unit: mm + value: 150 + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + detector: + amplifier_type: channeltron + detector_type: Multi-anode + device_information: + vendor: PHI Electronics + model: 1D-DLD detector + identifier: null + manipulator: + device_information: + vendor: PHI Electronics + model: 5-axis manipulator + identifier: null + temperature_sensor: + name: type K thermocouple + measurement: temperature + attached_to: sample + type: type K thermocouple + value: + value: 298.0 + unit: K + sample_heater: + name: Sample heater + physical_quantity: temperature + type: IR diode laser + heater_power: + value: 0.0 + unit: W + pid: + setpoint: + value: 298.0 + unit: K + cryostat: + name: null + physical_quantity: null + type: null + pid: + setpoint: null + drain_current_amperemeter: + name: Amperemeter 1.0 + measurement: current + type: wire + value: + value: 0.1 + unit: nA + sample_bias_voltmeter: + name: XPS sample voltmeter + measurement: voltage + attached_to: sample + type: oscilloscope + value: + value: 0.0 + unit: V + sample_bias_potentiostat: + name: XPS sample potentiostat + physical_quantity: voltage + type: potentiostat + pid: + setpoint: + value: 0.0 + unit: V + pressure_gauge: + name: Pirani + measurement: pressure + type: pirani gauge + value: + value: 0.000000001 + unit: mbar + value_log: + value: + value: null + unit: null + flood_gun: + name: VersaProbe 4 flood gun + physical_quantity: current + type: low energy electron source + current: + value: 0.0 + unit: A + current_log: + value: + value: null + unit: null +sample: + name: SnO2 10nnm + sample_id: 1 + atom_types: Sn, O + physical_form: pellet + situation: vacuum + substance: + name: SnO2 + molecular_mass: + value: 150.71 + unit: g/mol + cas_number: 18282-10-5 + molecular_formula_hill: SnO2 + sample_history: + sample_preparation: + start_time: 2022-01-22T12:48:00.200Z + end_time: 2022-01-22T13:18:00.200Z + description: sputter cleaned with Ar ions for 20 min + method: Ar sputtering + PHYSICAL_PROCESS[sample_loading]: + start_time: 2022-01-22T12:30:00.200Z + end_time: 2022-01-22T12:31:00.200Z + description: loaded into the VersaProbe 4 + method: vacuum transfer diff --git 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XPS Lab +user: + name: Sebastian Benz + affiliation: Justus-Liebig-Universität Gießen, AG Spektroskopie und Optik + orcid: null + email: null +instrument: + energy_resolution: + type: calibrated + resolution: + value: 0.1 + unit: eV + source_xray: + type: Fixed Tube X-ray + probe: photon + device_information: + vendor: PHI Electronics + model: VersaProbe 4 X-ray Source + identifier: null + beam_xray: + distance: + value: 0.0 + unit: mm + source_gas_cluster_ion_beam: + description: argon cluster GCIB + source_neutral_ion_gun: + description: monoatomic ion source + source_sputter_gun: + description: sputter gun + analyser: + description: hemispherical + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + collectioncolumn: + scheme: angular dispersive + device_information: + vendor: PHI Electronics + model: VersaProbe 4 + identifier: null + energydispersion: + scheme: hemispherical + diameter: + unit: mm + value: 150 + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + detector: + amplifier_type: channeltron + detector_type: Multi-anode + device_information: + vendor: PHI Electronics + model: 1D-DLD detector + identifier: null + manipulator: + device_information: + vendor: PHI Electronics + model: 5-axis manipulator + identifier: null + temperature_sensor: + name: type K thermocouple + measurement: temperature + attached_to: sample + type: type K thermocouple + value: + value: 298.0 + unit: K + sample_heater: + name: Sample heater + physical_quantity: temperature + type: IR diode laser + heater_power: + value: 0.0 + unit: W + pid: + setpoint: + value: 298.0 + unit: K + cryostat: + name: null + physical_quantity: null + type: null + pid: + setpoint: null + drain_current_amperemeter: + name: Amperemeter 1.0 + measurement: current + type: wire + value: + value: 0.1 + unit: nA + sample_bias_voltmeter: + name: XPS sample voltmeter + measurement: voltage + attached_to: sample + type: oscilloscope + value: + value: 0.0 + unit: V + sample_bias_potentiostat: + name: XPS sample potentiostat + physical_quantity: voltage + type: potentiostat + pid: + setpoint: + value: 0.0 + unit: V + pressure_gauge: + name: Pirani + measurement: pressure + type: pirani gauge + value: + value: 0.000000001 + unit: mbar + value_log: + value: + value: null + unit: null + flood_gun: + name: VersaProbe 4 flood gun + physical_quantity: current + type: low energy electron source + current: + value: 0.0 + unit: A + current_log: + value: + value: null + unit: null +sample: + name: SnO2 10nnm + sample_id: 1 + atom_types: Sn, O + physical_form: pellet + situation: vacuum + substance: + name: SnO2 + molecular_mass: + value: 150.71 + unit: g/mol + cas_number: 18282-10-5 + molecular_formula_hill: SnO2 + sample_history: + sample_preparation: + start_time: 2022-01-22T12:48:00.200Z + end_time: 2022-01-22T13:18:00.200Z + description: sputter cleaned with Ar ions for 20 min + method: Ar sputtering + PHYSICAL_PROCESS[sample_loading]: + start_time: 2022-01-22T12:30:00.200Z + end_time: 2022-01-22T12:31:00.200Z + description: loaded into the VersaProbe 4 + method: vacuum transfer diff --git a/tests/data/spe/SnO2_10nm.spe b/tests/data/spe/SnO2_10nm.spe new file mode 100644 index 0000000000000000000000000000000000000000..d61483b0951b6c51985c609df8f3529345dd6856 GIT binary patch literal 12982 zcmbuF3w)Ht)$qqwt)*hMwZ7hJSF3)u8`j;;omMd`-1CX&jhH)^+xk7kBK?J6bg;9=o$C+S%8)yt37I>97pMiPc7X53h&7 zS6NUxo=gmg`f@sUD5|>CGLA>;IIXyIzmiB} zWFUZsewEPyk%q=tB<|}PjgROT4u*4rp>VkW4Uy#F6JM1Ui6G(rEd(B@MZiEqeKaF| zq>)1`oiF4IBU|Qh&TI>}GRGR58r{p3mv!sdp;vu08EH%;JNr6zC>_Q}%-*P5iN~%* zE|BqPvSxTibYL_YjaR`oo`^?%!9bAH;*r|n4bkLHiR56X3N_^fa)Wuks6K(Jh&D!& z)e?z;4F!V1P;M}{V~2`pO{}3Yn(S5=sc|{FAor_V9Qcq3Y7LzLT1B@3^gxj=z&b)S z-bQR!Te!%eL}TKFB~DUiC>T0fzg=r1@xg)mK?&^Nx7&%G)*YIXRng|#7R767ktQcM z5cE}_xM^jgHddX%1q0ayzJ{dr6{Ks3HKM;Nd#5r7`Dyt&#lIXzNXq7c!Wqkx?76g5H(6&YO8aS{aieftD`Yf)v=!T}+##nuAESl7b 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b/tests/data/spe/eln_data_phi_pro.yaml @@ -0,0 +1,162 @@ +definition: + value: NXmpes + version: 1.0 +title: SnO2_10nnm +experiment_institution: Justus-Liebig-Universität Gießen +experiment_facility: AG Spektroskopie und Optik +experiment_laboratory: XPS Lab +user: + name: Sebastian Benz + affiliation: Justus-Liebig-Universität Gießen, AG Spektroskopie und Optik + orcid: null + email: null +instrument: + energy_resolution: + type: calibrated + resolution: + value: 0.1 + unit: eV + source_xray: + type: Fixed Tube X-ray + probe: photon + device_information: + vendor: PHI Electronics + model: VersaProbe 4 X-ray Source + identifier: null + beam_xray: + distance: + value: 0.0 + unit: mm + source_gas_cluster_ion_beam: + description: argon cluster GCIB + source_neutral_ion_gun: + description: monoatomic ion source + source_sputter_gun: + description: sputter gun + analyser: + description: hemispherical + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + collectioncolumn: + scheme: angular dispersive + device_information: + vendor: PHI Electronics + model: VersaProbe 4 + identifier: null + energydispersion: + scheme: hemispherical + diameter: + unit: mm + value: 150 + device_information: + vendor: PHI Electronics + model: VersaProbe 4 Hemispherical Analyser + identifier: null + detector: + amplifier_type: channeltron + detector_type: Multi-anode + device_information: + vendor: PHI Electronics + model: 1D-DLD detector + identifier: null + manipulator: + device_information: + vendor: PHI Electronics + model: 5-axis manipulator + identifier: null + temperature_sensor: + name: type K thermocouple + measurement: temperature + attached_to: sample + type: type K thermocouple + value: + value: 298.0 + unit: K + sample_heater: + name: Sample heater + physical_quantity: temperature + type: IR diode laser + heater_power: + value: 0.0 + unit: W + pid: + setpoint: + value: 298.0 + unit: K + cryostat: + name: null + physical_quantity: null + type: null + pid: + setpoint: null + drain_current_amperemeter: + name: Amperemeter 1.0 + measurement: current + type: wire + value: + value: 0.1 + unit: nA + sample_bias_voltmeter: + name: XPS sample voltmeter + measurement: voltage + attached_to: sample + type: oscilloscope + value: + value: 0.0 + unit: V + sample_bias_potentiostat: + name: XPS sample potentiostat + physical_quantity: voltage + type: potentiostat + pid: + setpoint: + value: 0.0 + unit: V + pressure_gauge: + name: Pirani + measurement: pressure + type: pirani gauge + value: + value: 0.000000001 + unit: mbar + value_log: + value: + value: null + unit: null + flood_gun: + name: VersaProbe 4 flood gun + physical_quantity: current + type: low energy electron source + current: + value: 0.0 + unit: A + current_log: + value: + value: null + unit: null +sample: + name: SnO2 10nnm + sample_id: 1 + atom_types: Sn, O + physical_form: pellet + situation: vacuum + substance: + name: SnO2 + molecular_mass: + value: 150.71 + unit: g/mol + cas_number: 18282-10-5 + molecular_formula_hill: SnO2 + sample_history: + sample_preparation: + start_time: 2022-01-22T12:48:00.200Z + end_time: 2022-01-22T13:18:00.200Z + description: sputter cleaned with Ar ions for 20 min + method: Ar sputtering + PHYSICAL_PROCESS[sample_loading]: + start_time: 2022-01-22T12:30:00.200Z + end_time: 2022-01-22T12:31:00.200Z + description: loaded into the VersaProbe 4 + method: vacuum transfer From 52d0003be36d664f1bdc4e4969eb7f381a043d65 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 28 Mar 2024 10:27:14 +0100 Subject: [PATCH 33/35] acknowledgements for data providers --- examples/phi/README.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/examples/phi/README.md b/examples/phi/README.md index c65d2ecb..2577aa67 100644 --- a/examples/phi/README.md +++ b/examples/phi/README.md @@ -1,6 +1,9 @@ # Example for data from Phi VersaProbe 4 instruments -This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (sputter profile / external parameter scan / ....) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. The example conversion can be run with the following commands. +This is an example for [Phi MultiPak](https://www.phi.com/surface-analysis-equipment/genesis.html#software:multi-pak-data-reduction-software/) .spe (single spectra) and .pro (sputter profile / external parameter scan / ....) files, which is the propietary format of PHI Electronics used for their VersaProbe 4 instrumens. The Phi MultiPak software version that was used to measure this data is SS 3.3.3.2.1. +We thank Sebastian Benz and Dr. Joachim Sann from [Justus-Liebig-Universität Gießen](https://www.uni-giessen.de/de) for providing these example data sets. + +The example conversion can be run with the following commands. ### For the .spe data (single spectrum): ```console_ From a5f8acf8b335ef86000c0ddc58086ee8dc1b0a22 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 28 Mar 2024 10:35:19 +0100 Subject: [PATCH 34/35] parametrise reader test with phi data --- tests/test_reader.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/tests/test_reader.py b/tests/test_reader.py index 83a1d742..e196a449 100644 --- a/tests/test_reader.py +++ b/tests/test_reader.py @@ -16,16 +16,16 @@ @pytest.mark.parametrize( - "reader_dir", + "sub_reader_data_dir", [ - # pytest.param( - # "spe", - # id="Phi .spe reader", - # ), - # pytest.param( - # "pro", - # id="Phi .pro reader", - # ), + pytest.param( + "spe", + id="Phi .spe reader", + ), + pytest.param( + "pro", + id="Phi .pro reader", + ), pytest.param( "vms_regular", id="Regular VAMAS reader", @@ -40,7 +40,7 @@ ), ], ) -def test_example_data(reader_dir): +def test_example_data(sub_reader_data_dir): """ Test the example data for the XPS reader """ @@ -50,7 +50,7 @@ def test_example_data(reader_dir): def_dir = get_nexus_definitions_path() data_dir = os.path.join(os.path.dirname(__file__), "data") - reader_dir = os.path.join(data_dir, reader_dir) + reader_dir = os.path.join(data_dir, sub_reader_data_dir) input_files = sorted(glob(os.path.join(reader_dir, "*"))) From 6cdfe9b47c80754ab1fcdabb890934f7b6202558 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 28 Mar 2024 10:42:14 +0100 Subject: [PATCH 35/35] remove extra .nxs example file --- examples/phi/output.nxs | Bin 737056 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 examples/phi/output.nxs diff --git a/examples/phi/output.nxs b/examples/phi/output.nxs deleted file mode 100644 index 443d6b48b63f8cc8841d39d72d64e7b81af6d16b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 737056 zcmeFa3w&Hhbw56~<3u3_lqU)VxCu#6NNlg|Bq-sLb)HJ%D4RHsbug?}tCe=+)$V#9 zwqyboq)C-FEuy@XmKIScReq(d_|sBRXc0|I1%+0WHZ^T%MQN!iP{c2Vzo2RJJ9E$X z?A{&g?n>6Z@~*U3AMMWJP7e24W`HwwB%b=r3u)amLRqH3#b?254I@q;GB$xNE=iUVl|fc=Q7e07CW@pL{CAAtWTdkYWV#!#()Q-|l(R6n<^APV=&zB%x>apX- ztvBwu(JB=}s1+mmpr+iCaUdOA#*pFP<+X2ciY4DPOO4d9EGdLcgx? 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