fixing rerun with free energy + .xtc or .gro

When running rerun specifying init-fep-state rather than lambda (which
is necessary if the vector components are specified separately), the
init-fep-state in the .mdp is ignored. There .trr appears to already work
correctly.

Fixes bug #1240

Change-Id: Id118ae9273ef67438797306a74ac3bccfb8c4dba

diff --git a/src/gmxlib/trxio.c b/src/gmxlib/trxio.c
index e42d128875f15b0d36ab8fef6f9323acae4ee052..5822627fba5ef01d0eccd22f742b35577a1afcba 100644 (file)
--- a/src/gmxlib/trxio.c
+++ b/src/gmxlib/trxio.c
@@ -167,6 +167,7 @@ void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
     fr->bStep   = FALSE;
     fr->bTime   = FALSE;
     fr->bLambda = FALSE;
+    fr->bFepState = FALSE;
     fr->bAtoms  = FALSE;
     fr->bPrec   = FALSE;
     fr->bX      = FALSE;
@@ -185,6 +186,7 @@ void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
         fr->step    = 0;
         fr->time    = 0;
         fr->lambda  = 0;
+        fr->fep_state = 0;
         fr->atoms   = NULL;
         fr->prec    = 0;
         fr->x       = NULL;