diff --git a/gui_scripts/settings_preferences.py b/gui_scripts/settings_preferences.py index cfaa78c7..8cb90429 100755 --- a/gui_scripts/settings_preferences.py +++ b/gui_scripts/settings_preferences.py @@ -30,7 +30,7 @@ def set_xce_logfile(self, xce_object): def settings(self, xce_object): # set XCE version - xce_object.xce_version = 'v1.2' + xce_object.xce_version = 'v1.2.1' # general settings xce_object.allowed_unitcell_difference_percent = 12 diff --git a/lib/XChemLog.py b/lib/XChemLog.py index 3a9ee448..9f28a7e4 100755 --- a/lib/XChemLog.py +++ b/lib/XChemLog.py @@ -26,7 +26,7 @@ def create_logfile(self,version): ' # #\n' ' # Version: %s #\n' %pasteVersion+ ' # #\n' - ' # Date: 18/06/2018 #\n' + ' # Date: 20/06/2018 #\n' ' # #\n' ' # Authors: Tobias Krojer, Structural Genomics Consortium, Oxford, UK #\n' ' # tobias.krojer@sgc.ox.ac.uk #\n' diff --git a/lib/XChemPANDDA.py b/lib/XChemPANDDA.py index b3c89139..29b6824f 100755 --- a/lib/XChemPANDDA.py +++ b/lib/XChemPANDDA.py @@ -418,13 +418,15 @@ def run(self): self.Logfile.insert(msg) return None else: - if os.getenv('SHELL') == '/bin/tcsh' or os.getenv('SHELL') == '/bin/csh': - source_file=os.path.join(os.getenv('XChemExplorer_DIR'),'setup-scripts','pandda.setup-csh\n') - elif os.getenv('SHELL') == '/bin/bash' or self.use_remote: - source_file='export XChemExplorer_DIR="'+os.getenv('XChemExplorer_DIR')+'"\n' - source_file+='source %s\n' %os.path.join(os.getenv('XChemExplorer_DIR'),'setup-scripts','pandda.setup-sh\n') - else: - source_file='' +# if os.getenv('SHELL') == '/bin/tcsh' or os.getenv('SHELL') == '/bin/csh': +# source_file=os.path.join(os.getenv('XChemExplorer_DIR'),'setup-scripts','pandda.setup-csh\n') +# elif os.getenv('SHELL') == '/bin/bash' or self.use_remote: +# source_file='export XChemExplorer_DIR="'+os.getenv('XChemExplorer_DIR')+'"\n' +# source_file+='source %s\n' %os.path.join(os.getenv('XChemExplorer_DIR'),'setup-scripts','pandda.setup-sh\n') +# else: +# source_file='' + # v1.2.1 - pandda.setup files should be obsolete now that pandda is part of ccp4 + source_file='' if os.path.isfile(self.filter_pdb + '.pdb'): print('filter pdb located') @@ -548,6 +550,10 @@ def append_to_ignore_string(datasets_list, append_string): f = open('pandda.sh','w') f.write(Cmds) f.close() + +# #>>> for testing +# self.submit_mode='local machine' + if self.submit_mode=='local machine': self.Logfile.insert('running PANDDA on local machine') os.system('chmod +x pandda.sh') diff --git a/lib/XChemThread.py b/lib/XChemThread.py index 19d264cb..f69c5998 100755 --- a/lib/XChemThread.py +++ b/lib/XChemThread.py @@ -1159,6 +1159,14 @@ def run(self): else: symNoAbsence = str([x[0] for x in str(mtzFile.space_group_info().symbol_and_number().split('(')[0]).split()]).replace('[','').replace(']','').replace("'","").replace(',','').replace(' ','') + dls_stuff = '' + if os.path.isdir('/dls'): + dls_stuff = ( + 'module unload ccp4\n' + 'source /dls/science/groups/i04-1/software/pandda-update/ccp4/ccp4-7.0/bin/ccp4.setup-sh\n' + ) + + Cmds = ( '{0!s}\n'.format(top_line)+ '\n' @@ -1168,9 +1176,9 @@ def run(self): '\n' 'source $XChemExplorer_DIR/setup-scripts/xce.setup-sh\n' '\n' - 'module unload ccp4\n' - 'source /dls/science/groups/i04-1/software/pandda-update/ccp4/ccp4-7.0/bin/ccp4.setup-sh\n' - +ccp4_scratch+ + + dls_stuff + + '\n' + + ccp4_scratch + '\n' '$CCP4/bin/ccp4-python $XChemExplorer_DIR/helpers/update_status_flag.py %s %s %s %s\n' %(database,xtal,'DimpleStatus','running') + '\n'