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Make ndx files optional in SimulationRunner
author
Aleksei Iupinov
<a.yupinov@gmail.com>
Mon, 5 Feb 2018 10:08:06 +0000
(11:08 +0100)
committer
Aleksei Iupinov
<a.yupinov@gmail.com>
Mon, 5 Feb 2018 10:08:06 +0000
(11:08 +0100)
Change-Id: Ib1010097d2dce75a6fdac49bb3b3c5aa3e4c4b8f
src/programs/mdrun/tests/moduletest.cpp
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diff --git
a/src/programs/mdrun/tests/moduletest.cpp
b/src/programs/mdrun/tests/moduletest.cpp
index 1fb2864a177bf4ff3d189db2967725ccad3cefc5..de04f7f7b963893a7b823b034b7fc7177880306c 100644
(file)
--- a/
src/programs/mdrun/tests/moduletest.cpp
+++ b/
src/programs/mdrun/tests/moduletest.cpp
@@
-164,7
+164,10
@@
SimulationRunner::callGromppOnThisRank(const CommandLine &callerRef)
caller.append("grompp");
caller.merge(callerRef);
caller.addOption("-f", mdpInputFileName);
- caller.addOption("-n", ndxFileName_);
+ if (!ndxFileName_.empty())
+ {
+ caller.addOption("-n", ndxFileName_);
+ }
caller.addOption("-p", topFileName_);
caller.addOption("-c", groFileName_);
caller.addOption("-r", groFileName_);