Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.5.21
No release notes
Incompatible changes: - PDB.PDBConfiguration stores atom positions and temperature factors (isotropic and anisotropic) in internal units (nm, nm**2) rather than in PDB units (Ang, Ang**2). Scripts that access these parameters directly must be updated! New features: - New module PDBMoleculeFactory permits to work with molecule objects that represent exactly the contents of a PDB file. Improvements: - The universe method contiguousObjectOffset behaves more reasonably for Collection arguments. It doesn't try to make the whole Collection contiguous, which for large Collections is impossible anyway. - New method Universe.configurationDifference. - PDB.PDBConfiguration: new attributes basis and reciprocal_basis describe the crystallographic unit cell and the reciprocal lattice cell. - New method ParticleTensor.trace. - Additional pressure units kbar, MPa and GPa in module Units. Bug fixes: - Hierarchical molecule definitions (using groups) in a MoleculeFactory lacked the bonds from the subgroups. - HarmonicForceField now works correctly with periodic boundary conditions. - NumPy compatibility fixes.