From 02634b11cc761bc3876f73a3e39b03d07a07ec1d Mon Sep 17 00:00:00 2001
From: Mark Abraham <Mark.J.Abraham@gmail.com>
Date: Sat, 2 Jul 2011 11:15:47 +1000
Subject: [PATCH] Clarified use of OPLS/AA zwitterion termini

These are only for use with single-residue amino acids
---
 src/kernel/ter_db.c | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/kernel/ter_db.c b/src/kernel/ter_db.c
index b30d3b4d78..0ff2a77433 100644
--- a/src/kernel/ter_db.c
+++ b/src/kernel/ter_db.c
@@ -470,8 +470,15 @@ t_hackblock *choose_ter(int nb,t_hackblock **tb,const char *title)
   int i,sel,ret;
   
   printf("%s\n",title);
-  for(i=0; (i<nb); i++) 
-    printf("%2d: %s\n",i,(*tb[i]).name);
+  for(i=0; (i<nb); i++)
+  {
+    char *advice_string = "";
+    if (0 == gmx_wcmatch("*ZWITTERION*", (*tb[i]).name))
+    {
+      advice_string = " (only use with zwitterions containing exactly one residue)";
+    }
+    printf("%2d: %s%s\n",i,(*tb[i]).name, advice_string);
+  }
   do {
     ret=fscanf(stdin,"%d",&sel);
   } while ((ret != 1) || (sel < 0) || (sel >= nb));
-- 
2.11.4.GIT