Merge branch 'release-4-6'

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

diff --git a/src/gromacs/mdlib/shellfc.c b/src/gromacs/mdlib/shellfc.c
index ab2287dbe3491ae4d9d1353378d7c745a286fd9e..f836e518c020ac2c1e62fd46b1c9f0197c65e2e1 100644 (file)
--- a/src/gromacs/mdlib/shellfc.c
+++ b/src/gromacs/mdlib/shellfc.c
@@ -700,7 +700,7 @@ static void init_adir(FILE *log,gmx_shellfc_t shfc,
                      gmx_large_int_t step,t_mdatoms *md,int start,int end,
                      rvec *x_old,rvec *x_init,rvec *x,
                      rvec *f,rvec *acc_dir,matrix box,
-                     real lambda,real *dvdlambda,t_nrnb *nrnb)
+                     real *lambda,real *dvdlambda,t_nrnb *nrnb)
 {
   rvec   *xnold,*xnew;
   double w_dt;
@@ -742,10 +742,10 @@ static void init_adir(FILE *log,gmx_shellfc_t shfc,
   }
   constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
            x,xnold-start,NULL,box,
-           lambda,dvdlambda,NULL,NULL,nrnb,econqCoord,FALSE,0,0);
+           lambda[efptBONDED],&(dvdlambda[efptBONDED]),NULL,NULL,nrnb,econqCoord,FALSE,0,0);
   constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
            x,xnew-start,NULL,box,
-           lambda,dvdlambda,NULL,NULL,nrnb,econqCoord,FALSE,0,0);
+           lambda[efptBONDED],&(dvdlambda[efptBONDED]),NULL,NULL,nrnb,econqCoord,FALSE,0,0);
 
   /* Set xnew to minus the acceleration */
   for (n=start; n<end; n++) {
@@ -759,7 +759,7 @@ static void init_adir(FILE *log,gmx_shellfc_t shfc,
   /* Project the acceleration on the old bond directions */
   constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
            x_old,xnew-start,acc_dir,box,
-           lambda,dvdlambda,NULL,NULL,nrnb,econqDeriv_FlexCon,FALSE,0,0); 
+           lambda[efptBONDED],&(dvdlambda[efptBONDED]),NULL,NULL,nrnb,econqDeriv_FlexCon,FALSE,0,0);
 }
 
 int relax_shell_flexcon(FILE *fplog,t_commrec *cr,gmx_bool bVerbose,