From: Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
Date: Wed, 6 May 2015 22:10:58 +0000 (+0300)
Subject: Make bond-atomtypes case sensitive
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=132da9fb91c821ddd1d29c457a596d276d2726fc;p=alexxy%2Fgromacs.git

Make bond-atomtypes case sensitive

This change is needed for e.g. the glycam force field to work.
This change makes the bond-atomtype handling consistent with the
normal atom type handling, which was already made case sensitive.
Note that this only requires case matching internally within the
force field files, this does not affect handling of user input.

Changed the (inconsistent) bond-atomtypes to uppercase for two
dihedrals parameter lines in charmm27.

Change-Id: I27a37543393e503ab836377c992e5e0c6c57e852
---

diff --git a/share/top/charmm27.ff/ffnabonded.itp b/share/top/charmm27.ff/ffnabonded.itp
index 605788ff73..997f5aa97f 100644
--- a/share/top/charmm27.ff/ffnabonded.itp
+++ b/share/top/charmm27.ff/ffnabonded.itp
@@ -519,8 +519,8 @@ P	ON2	CN7B	HN7	9	0.0	0.0	3
 P	ON2	CN8B	HN8	9	0.0	0.0	3
 P	ON2	CN8	HN8	9	0.0	0.0	3
 P	ON2	CN9	HN9	9	0.0	0.0	3
-cn9	cn8	cn8	cn9	9	0.0	0.6276	1
-cn9	cn8	cn8	cn8	9	0.0	0.6276	1
+CN9	CN8	CN8	CN9	9	0.0	0.6276	1
+CN9	CN8	CN8	CN8	9	0.0	0.6276	1
 NN2B	CN1T	NN2U	CN1	9	180.0	6.276	2
 CN1T	NN2U	CN1	CN3	9	180.0	6.276	2
 NN2U	CN1	CN3	CN3	9	180.0	6.276	2
diff --git a/src/gromacs/gmxpreprocess/gpp_bond_atomtype.c b/src/gromacs/gmxpreprocess/gpp_bond_atomtype.c
index 6a39e71f88..7fd0a82932 100644
--- a/src/gromacs/gmxpreprocess/gpp_bond_atomtype.c
+++ b/src/gromacs/gmxpreprocess/gpp_bond_atomtype.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2014, by the GROMACS development team, led by
+ * Copyright (c) 2011,2014,2015, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -38,6 +38,8 @@
 
 #include "gpp_bond_atomtype.h"
 
+#include <string.h>
+
 #include "gromacs/legacyheaders/macros.h"
 #include "gromacs/topology/symtab.h"
 #include "gromacs/utility/cstringutil.h"
@@ -56,7 +58,8 @@ int get_bond_atomtype_type(char *str, t_bond_atomtype at)
 
     for (i = 0; (i < ga->nr); i++)
     {
-        if (gmx_strcasecmp(str, *(ga->atomname[i])) == 0)
+        /* Atom types are always case sensitive */
+        if (strcmp(str, *(ga->atomname[i])) == 0)
         {
             return i;
         }