Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.5.19
No release notes
New features: - PDB.PDBConfiguration contains crystallographic information read from the PDB file: the edge lengths of the cell (a, b, c, in units of nm), the unit cell angles (alpha, beta, gamma, in units of radians), the space group (space_group, a string), the crystallographic symmetry transformations corresponding to the space group (cs_transformations, a list of transformation objects), and the non-crystallographic symmetry transformations (ncs_transformations, a list of transformation objects). The transformations are transformed to Cartesian coordinates, so they can be applied directly to the atom positions. This information is available only if ScientificPython >= 2.7.5 is installed. Improvements: - Improved NumPy compatibility. - Use the symeig package for normal modes if it is installed. - universe.configuration() has been accelerated. The speedup can be very important (a factor of ten), but in most situations it is rather modest. - AMBER atom types are handled as case-sensitive, as is done by the AMBER program. - Better identification of protonation states in PDB files that contain hydrogens.