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Fixes #1035 NaN in g_cluster output.
author
David van der Spoel
<spoel@xray.bmc.uu.se>
Mon, 26 Nov 2012 11:17:13 +0000
(12:17 +0100)
committer
David van der Spoel
<spoel@xray.bmc.uu.se>
Mon, 26 Nov 2012 11:17:13 +0000
(12:17 +0100)
Now always initializes the masses of the atoms to prevent
division by zero downstream.
Change-Id: I1b38ccc7982d4340ed068535f7b7dd8e75e1a4c4
src/tools/gmx_cluster.c
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diff --git
a/src/tools/gmx_cluster.c
b/src/tools/gmx_cluster.c
index 75f42f21f312510f1b7301c91e4769d98c08ff39..2abc7026bd365f376c176af5b493303c84bb5786 100644
(file)
--- 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);
}