From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Thu, 27 Dec 2012 12:31:52 +0000 (+0100)
Subject: Fixes #994 confusion in atomprop.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=cc4cd1e6cb5b763ff4317e0a43b77f1a8e1e8c19;p=alexxy%2Fgromacs.git

Fixes #994 confusion in atomprop.

The atomprop code modified the contents of the atom
database files by turning everything into uppercase.
This caused confusion between elements and protein
or nucleic acid atom names.

Change-Id: Ia0ac4636471b7051bf38a714ed16e299bf3d64ab
---

diff --git a/src/gmxlib/atomprop.c b/src/gmxlib/atomprop.c
index 6c3d5a5bc0..9c2618b6e6 100644
--- a/src/gmxlib/atomprop.c
+++ b/src/gmxlib/atomprop.c
@@ -161,8 +161,6 @@ static void add_prop(aprop_t *ap,gmx_residuetype_t restype,
 	ap->bAvail[i] = FALSE;
       }
     }
-    upstring(atomnm);
-    upstring(resnm);
     ap->atomnm[ap->nprop] = strdup(atomnm);
     ap->resnm[ap->nprop]  = strdup(resnm);
     j = ap->nprop;
@@ -322,9 +320,7 @@ gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
   else { 
     strncpy(atomname,atomnm,MAXQ-1);
   }
-  upstring(atomname);
   strncpy(resname,resnm,MAXQ-1);
-  upstring(resname);
   
   j = get_prop_index(&(ap->prop[eprop]),ap->restype,resname,
 		     atomname,&bExact);