Merge branch 'master' into rotation

[alexxy/gromacs.git] / src / kernel / runner.c

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index aaef7ab0b41c59cbf2d02346b7a2c7ebb66fee87..a328fbf75a65d9d76c53381a3d37afc8749fe609 100644 (file)
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -52,6 +52,7 @@
 #include "mdrun.h"
 #include "network.h"
 #include "pull.h"
+#include "pull_rotation.h"
 #include "names.h"
 #include "disre.h"
 #include "orires.h"
@@ -804,6 +805,13 @@ int mdrunner(int nthreads_requested, FILE *fplog,t_commrec *cr,int nfile,
             init_pull(fplog,inputrec,nfile,fnm,mtop,cr,oenv,
                       EI_DYNAMICS(inputrec->eI) && MASTER(cr),Flags);
         }
+        
+        if (inputrec->bRot)
+        {
+           /* Initialize enforced rotation code */
+           init_rot(fplog,inputrec,nfile,fnm,cr,state->x,state->box,mtop,oenv,
+                    bVerbose,Flags);
+        }
 
         constr = init_constraints(fplog,mtop,inputrec,ed,state,cr);
 
@@ -836,6 +844,12 @@ int mdrunner(int nthreads_requested, FILE *fplog,t_commrec *cr,int nfile,
         {
             finish_pull(fplog,inputrec->pull);
         }
+        
+        if (inputrec->bRot)
+        {
+            finish_rot(fplog,inputrec->rot);
+        }
+
     } 
     else 
     {