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Added trjconv check for topology prescence, see bugzilla 526
author
Erik Lindahl
<lindahl@cbr.su.se>
Fri, 27 Aug 2010 18:44:04 +0000
(20:44 +0200)
committer
Erik Lindahl
<lindahl@cbr.su.se>
Fri, 27 Aug 2010 18:44:04 +0000
(20:44 +0200)
src/tools/gmx_trjconv.c
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diff --git
a/src/tools/gmx_trjconv.c
b/src/tools/gmx_trjconv.c
index 9f0bed147144958857013843e8c92992af600eb5..4f30887a27faba10ca7b0b1e722ec57faa96004b 100644
(file)
--- a/
src/tools/gmx_trjconv.c
+++ b/
src/tools/gmx_trjconv.c
@@
-858,6
+858,11
@@
int gmx_trjconv(int argc,char *argv[])
"results!");
}
+ if (0 == top.mols.nr && (bCluster || bPBCcomMol))
+ {
+ gmx_fatal(FARGS,"Option -pbc %s requires a .tpr file for the -s option", bCluster ? "cluster" : "mol");
+ }
+
/* ndec is in nr of decimal places, prec is a multiplication factor: */
prec = 1;
for (i=0; i<ndec; i++)