Author: bugman
Date: Tue Jan 27 11:39:42 2015
New Revision: 27326
URL: http://svn.gna.org/viewcvs/relax?rev=27326&view=rev
Log:
relax version 3.3.5.
This is a major feature and bugfix release. It fixes an important bug in the
Monte Carlo simulation
error analysis in the relaxation dispersion analysis. Features include
improvements to the NMR
spectral noise error analysis, expansion of the grace.write user function to
handle both first and
last point normalisation for reasonable R1 curves in saturation recovery
experiments, the
implementation of Needleman-Wunsch pairwise sequence alignment algorithm using
the BLOSUM62, PAM250
and NUC 4.4 substitution matrices for more advanced 3D structural alignments
via the structure.align
and structure.superimpose user functions as well as any of the other structure
user functions
dealing with multiple molecules, expansion of the structure.rmsd user function
to allow the RMSD to
be calculated between different molecules rather than just models, expansion of
the
structure.find_pivot user function to allow it to operate on different
molecules, conversion of the
structure.displacement, structure.rmsd, structure.superimpose and
structure.web_of_motion user
functions to a new pipes/models/molecules/atom_id design to allow the user
functions to operate on
different data pipes, different structural models and different molecules,
addition of the
displace_id argument to the structure.align and structure.superimpose user
functions to allow finer
control over which atoms are translated and rotated by the algorithm, large
improvement for the PDB
molecule identification code affecting the structure.read_pdb user function,
creation of the
lib.plotting package for assembling all of the data plotting capabilities of
relax, implementation
of the new structure.atomic_fluctuations user function for creating text output
or Gnuplot graphs of
the correlation matrix of interatomic distance, angle or parallax shift
fluctuations, the
implementation of ordinary least squares fitting, and improvements for the
pcs.corr_plot and
rdc.corr_plot user functions.
Added:
tags/3.3.5/
- copied from r27325, trunk/
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