From: Erik Lindahl <erik@kth.se>
Date: Fri, 20 Jun 2014 15:52:51 +0000 (+0200)
Subject: Disallow extracting V/F from XTC files in g_traj
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=42053c972c232cc05c17e496159a484129a6fe5b;p=alexxy%2Fgromacs.git

Disallow extracting V/F from XTC files in g_traj

We now issue a fatal error if the user asks for velocities or
forces to be written to as output from g_traj when the input
XTC file does not contain these quantities.

Fixes #1298.

Change-Id: I45a12fb1e5db5b2b2e1b072444e5430373fbaaa3
---

diff --git a/src/gromacs/gmxana/gmx_traj.c b/src/gromacs/gmxana/gmx_traj.c
index 29f1bd49c3..6f26469d7c 100644
--- a/src/gromacs/gmxana/gmx_traj.c
+++ b/src/gromacs/gmxana/gmx_traj.c
@@ -904,6 +904,12 @@ int gmx_traj(int argc, char *argv[])
 
     read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
 
+
+    if ((bOV || bOF) && fn2ftp(ftp2fn(efTRX, NFILE, fnm)) == efXTC)
+    {
+        gmx_fatal(FARGS, "Cannot extract velocities or forces since your input XTC file does not contain them.");
+    }
+
     if (bCV || bCF)
     {
         snew(sumx, fr.natoms);