Improve PDB I/O (keep occupancy, b-factor, element)
authorErik Lindahl <erik@kth.se>
Sat, 21 Jun 2014 21:57:34 +0000 (23:57 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 27 Jun 2014 12:12:50 +0000 (14:12 +0200)
commit8a6e4217d82bcff505357eec1cdb240e047f40b7
treeb536d9517413114fedfb9c90368f79b922a8d0a2
parent389d1c8a99739afbb2e1c23dc59d45aadf4fa534
Improve PDB I/O (keep occupancy, b-factor, element)

Retain the extra PDB info such as occupancy, b-factors,
and element name columns with trjconv when providing a
PDB structure file. If you use a TPR file, we still
write the (given atomnumbers being present).
However, we deliberately don't store the pdbinfo in the
TPR file since that is a specification for a particular
experiment, rather than something that's valid in the
simulation.

Fixes #917, #1307.

Change-Id: I80cb8f5a250ba094fe81f32c58b4eb0298164053
src/gromacs/fileio/tpxio.c
src/gromacs/gmxana/gmx_trjconv.c