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ReleaseNotes071
Oliver Beckstein edited this page Apr 5, 2015
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- Amber support (PRMTOP topology file reader and TRJ trajectory file reader...netcdf4 format NOT yet included)
- PQR file reading support (Issue 54)
- new
analysis.contacts.ContactAnalysis1
class that supports a native contact analysis between arbitrary groups - new
analysis.density
module for the creation and analysis of volume data (uses the GridDataFormats package) - new examples (e.g. peptide helix clustering in a membrane)
- fixed Issue 58 (
align.rms_fit_trj
; fix reported by Joshua Adelman) - fast RMSD aligner based on Douglas Theobald's QCP method for calculating the minimum RMSD between two structures and determining the optimal least-squares rotation matrix; replaces the slower previous code (implemented by Joshua Adelman from his pyqcprot package)
-
deprecated
core.rms_fitting.rms_rotation_matrix()
and scheduled for removal in 0.8 (the QCP rotationmatrix calculation is much faster) - uses cython instead of pyrex
denniej0, orbeckst, jandom, tyler.je.reddy, Joshua Adelman