From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Mon, 26 Nov 2012 11:17:13 +0000 (+0100)
Subject: Fixes #1035 NaN in g_cluster output.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=a973d598546136cbafa12894294791aeafa41caf;p=alexxy%2Fgromacs.git

Fixes #1035 NaN in g_cluster output.

Now always initializes the masses of the atoms to prevent
division by zero downstream.

Change-Id: I1b38ccc7982d4340ed068535f7b7dd8e75e1a4c4
---

diff --git a/src/tools/gmx_cluster.c b/src/tools/gmx_cluster.c
index 75f42f21f3..2abc7026bd 100644
--- a/src/tools/gmx_cluster.c
+++ b/src/tools/gmx_cluster.c
@@ -1191,7 +1191,7 @@ int gmx_cluster(int argc,char *argv[])
   if (bReadTraj) {
     /* don't read mass-database as masses (and top) are not used */
     read_tps_conf(ftp2fn(efTPS,NFILE,fnm),buf,&top,&ePBC,&xtps,NULL,box,
-		  bAnalyze);
+		  TRUE);
     if(bPBC) {
 	gpbc = gmx_rmpbc_init(&top.idef,ePBC,top.atoms.nr,box);
     }