Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.5.25
No release notes
Improvements: - General code revision - Conversion of docstrings to epytext - NumPy 1.2 compatibility fixes - AtomCluster objects have a default name (the empty string) - PDBMoleculeFactory guarantees that ADP tensors are exactly symmetric - New method Trajectory.flush() Bug fixes: - Dihedral restraints lead to a segmentation fault. - Dihedral restraints for angles close to pi/-pi caused instabilities. - Multiple assignments to the same attribute of a universe lead to all the objects being added to the universe, with the last assignment defininge the value of the attribute. For consistency with assignment semantics, an assignment now removes the previous value of the attribute from the universe. - Under certain conditions, nucleic acid chains in PDB files were wrongly identified as peptide chains. - Wrong import in MMTK.InternalCoordinates - Visualization of periodic universes with undefined atom positions didn't work. - Creation of AtomCluster objects from PDB files was sometimes incomplete (mission positions) - Opening a trajectory with undefined atom positions lead to a crash.