Make ndx files optional in SimulationRunner
authorAleksei Iupinov <a.yupinov@gmail.com>
Mon, 5 Feb 2018 10:08:06 +0000 (11:08 +0100)
committerAleksei 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

index 1fb2864a177bf4ff3d189db2967725ccad3cefc5..de04f7f7b963893a7b823b034b7fc7177880306c 100644 (file)
@@ -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_);