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lammps
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Bug fix from Pieter in 't Veld for charmm2lammps.pl script. Changed AddMass() to use correctly. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@211 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2007-01-09 15:05:41 +00:00
parent 864e0e57f3
commit b8fdf06262
1 changed files with 5 additions and 4 deletions
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9
tools/ch2lmp/charmm2lammps.pl
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@ -27,6 +27,7 @@
# 20050603 Fixed centering issues
# 20050630 Fixed symbol issues arising from salt addition
# 20060818 Changed reading of pdb format to read exact columns
# 20070109 Changed AddMass() to use $max_id correctly
#
# General Many thanks to Paul S. Crozier for checking script validity
# against his projects.
@ -68,8 +69,8 @@
my $notes;
$program = "charmm2lammps";
$version = "1.8.0";
$year = "2006";
$version = "1.8.1";
$year = "2007";
$add = 0;
$water_dens = 0;
$ions = 0;
@ -741,9 +742,9 @@
my $mass = shift(@_);
return if ($symbols{$symbol} ne "");
$ids{$max_id} = $symbol;
$ids{++$max_id} = $symbol;
$masses{$max_id} = $mass;
$symbols{$symbol} = $max_id++;
$symbols{$symbol} = $max_id;
}