Merge branch 'master' into rotation

[alexxy/gromacs.git] / src / mdlib / mdebin.c

diff --git a/src/mdlib/mdebin.c b/src/mdlib/mdebin.c
index b351bb847fb573d76ce457eec5b28696d84a5a19..d0fad47e1a09ebed74c47e40d38e8a7fab5c46ee 100644 (file)
--- a/src/mdlib/mdebin.c
+++ b/src/mdlib/mdebin.c
@@ -179,7 +179,9 @@ t_mdebin *init_mdebin(ener_file_t fp_ene,
         md->bEInd[i]=FALSE;
     }
 
-    for(i=0; i<F_NRE; i++) {
+#ifndef GMX_OPENMM
+    for(i=0; i<F_NRE; i++)
+    {
         md->bEner[i] = FALSE;
         if (i == F_LJ)
             md->bEner[i] = !bBHAM;
@@ -238,6 +240,13 @@ t_mdebin *init_mdebin(ener_file_t fp_ene,
         else
             md->bEner[i] = (gmx_mtop_ftype_count(mtop,i) > 0);
     }
+#else
+    /* OpenMM always produces only the following 4 energy terms */
+    md->bEner[F_EPOT] = TRUE;
+    md->bEner[F_EKIN] = TRUE;
+    md->bEner[F_ETOT] = TRUE;
+    md->bEner[F_TEMP] = TRUE;
+#endif
 
     md->f_nre=0;
     for(i=0; i<F_NRE; i++)