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