From b8fdf0626226436ae856fa8828760a872ff529f4 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Jan 2007 15:05:41 +0000
Subject: [PATCH] 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
---
tools/ch2lmp/charmm2lammps.pl | 9 +++++----
1 file changed, 5 insertions(+), 4 deletions(-)
diff --git a/tools/ch2lmp/charmm2lammps.pl b/tools/ch2lmp/charmm2lammps.pl
index d857eb73ba..41342a4011 100644
--- a/tools/ch2lmp/charmm2lammps.pl
+++ b/tools/ch2lmp/charmm2lammps.pl
@@ -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;
}
--
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