Enforced rotation

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

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index 0db72cb64d489d469c8d1d344ef683baf4d99d44..2c46054852bbf5a18c4aeb0d97947c0060c9379b 100644 (file)
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -72,7 +72,7 @@
 #include "sighandler.h"
 #include "tpxio.h"
 #include "txtdump.h"
-
+#include "pull_rotation.h"
 #include "md_openmm.h"
 
 #ifdef GMX_LIB_MPI
@@ -794,6 +794,13 @@ 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);
 
@@ -825,6 +832,12 @@ 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 
     {