From: Gilles Gouaillardet <gilles@rist.or.jp>
Date: Wed, 11 Mar 2020 01:05:19 +0000 (+0900)
Subject: grompp: fix the -ref <file> option
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=f7d8558332b66eefbed6c418a37abca0a039b5f4;p=alexxy%2Fgromacs.git

grompp: fix the -ref <file> option

Mark <file> optional (e.g. ffALLOW_MISSING).

A typical usage is
gmx grompp -ref rotref[.trr]
in which grompp will use rotref.0.trr, rotref.1.trr and so on,
but not rotref.trr. The easiest fix is hence to mark the file as optional.

Change-Id: Ide2947f57580b680d4f5f04ada22fd67d5fb0f93
---

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index f95384d1f8..06185c4d44 100644
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -1789,7 +1789,7 @@ int gmx_grompp(int argc, char* argv[])
                        { efEDR, "-e", nullptr, ffOPTRD },
                        /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
                        { efGRO, "-imd", "imdgroup", ffOPTWR },
-                       { efTRN, "-ref", "rotref", ffOPTRW } };
+                       { efTRN, "-ref", "rotref", ffOPTRW | ffALLOW_MISSING } };
 #define NFILE asize(fnm)
 
     /* Command line options */