We are pleased to announce the release mdx-lib version 1.2 to accompany our latest publication:
Meisburger, SP, Case, DA & Ando, N. (2023). Robust total X-ray scattering workflow to study correlated motion of proteins in crystals. Nature Communications (accepted).
Preprint available on bioRxiv: https://doi.org/10.1101/2022.08.22.504832
This major update adds scripts to support a data analysis workflow that includes the GOODVIBES and DISCOBALL methods (manuscript for details).
- New tools to represent atomic scattering factors and ADPs
latt.Blob
- New elastic network modelling tools
nm.ElasticNetwork_v2
,nm.Cell_v2
, andnm.LatticeDynamics
. These will replace old versions in future release. - Demos moved to separate repository mdx-examples.
- High-level scripts to process maps
proc.script.MapTools
,proc.script.GridDesigner
,proc.script.MapInterp
- Scripts for GOODVIBES analysis:
proc.script.ElasticNetworkTools
,proc.script.LatticeDynamicsTools
- Scripts for DISCOBALL analysis
proc.script.DeltaPDFTools
- Scripts for wrangling crystallographic data files:
proc.script.ImportMTZ
,proc.script.ImportPDB