From: Justin Lemkul <jalemkul@vt.edu>
Date: Thu, 25 Jul 2013 20:43:13 +0000 (-0400)
Subject: Updated dlist.c to recognize more atom names.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=3c2004f84fd88cc3b56026fb224d4daf14a406db;p=alexxy%2Fgromacs.git

Updated dlist.c to recognize more atom names.

Previously, g_chi basically only worked correctly for OPLS-AA and
Gromos96 force fields, based on C-terminal atom names.  This commit
adds atom names for AMBER and CHARMM force fields so that g_chi
calculates dihedral properties for all residues.

Change-Id: I48517fb55bd46e7d49941f7902f4f6531e443e62
---

diff --git a/src/tools/dlist.c b/src/tools/dlist.c
index cc3a84917b..6a6936118f 100644
--- a/src/tools/dlist.c
+++ b/src/tools/dlist.c
@@ -96,7 +96,9 @@ t_dlist *mk_dlist(FILE *log,
                 atm.C = i;
             }
             else if ((strcmp(*(atoms->atomname[i]), "O") == 0) ||
-                     (strcmp(*(atoms->atomname[i]), "O1") == 0))
+                     (strcmp(*(atoms->atomname[i]), "O1") == 0) ||
+                     (strcmp(*(atoms->atomname[i]), "OC1") == 0) ||
+                     (strcmp(*(atoms->atomname[i]), "OT1") == 0))
             {
                 atm.O = i;
             }