Merge branch 'release-4-6'

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

diff --git a/src/gromacs/mdlib/minimize.c b/src/gromacs/mdlib/minimize.c
index 359ec5f8e538ea6b209a5dea348705fb6828e7b7..cd99ec2a0f7f0859337fc889201bacba55536208 100644 (file)
--- a/src/gromacs/mdlib/minimize.c
+++ b/src/gromacs/mdlib/minimize.c
@@ -316,7 +316,7 @@ void init_em(FILE *fplog, const char *title,
              gmx_mdoutf_t **outf, t_mdebin **mdebin)
 {
     int  start, homenr, i;
-    real dvdlambda;
+    real dvdl_constr;
 
     if (fplog)
     {
@@ -432,11 +432,11 @@ void init_em(FILE *fplog, const char *title,
         if (!ir->bContinuation)
         {
             /* Constrain the starting coordinates */
-            dvdlambda = 0;
+            dvdl_constr = 0;
             constrain(PAR(cr) ? NULL : fplog, TRUE, TRUE, constr, &(*top)->idef,
                       ir, NULL, cr, -1, 0, mdatoms,
                       ems->s.x, ems->s.x, NULL, fr->bMolPBC, ems->s.box,
-                      ems->s.lambda[efptFEP], &dvdlambda,
+                      ems->s.lambda[efptFEP], &dvdl_constr,
                       NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
         }
     }
@@ -551,7 +551,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     int      i;
     int      start, end;
     rvec    *x1, *x2;
-    real     dvdlambda;
+    real     dvdl_constr;
 
     s1 = &ems1->s;
     s2 = &ems2->s;
@@ -649,11 +649,11 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     if (constr)
     {
         wallcycle_start(wcycle, ewcCONSTR);
-        dvdlambda = 0;
+        dvdl_constr = 0;
         constrain(NULL, TRUE, TRUE, constr, &top->idef,
                   ir, NULL, cr, count, 0, md,
                   s1->x, s2->x, NULL, bMolPBC, s2->box,
-                  s2->lambda[efptBONDED], &dvdlambda,
+                  s2->lambda[efptBONDED], &dvdl_constr,
                   NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
         wallcycle_stop(wcycle, ewcCONSTR);
     }
@@ -694,7 +694,7 @@ static void evaluate_energy(FILE *fplog, gmx_bool bVerbose, t_commrec *cr,
     gmx_bool bNS;
     int      nabnsb;
     tensor   force_vir, shake_vir, ekin;
-    real     dvdlambda, prescorr, enercorr, dvdlcorr;
+    real     dvdl_constr, prescorr, enercorr, dvdlcorr;
     real     terminate = 0;
 
     /* Set the time to the initial time, the time does not change during EM */
@@ -789,17 +789,17 @@ static void evaluate_energy(FILE *fplog, gmx_bool bVerbose, t_commrec *cr,
     {
         /* Project out the constraint components of the force */
         wallcycle_start(wcycle, ewcCONSTR);
-        dvdlambda = 0;
+        dvdl_constr = 0;
         constrain(NULL, FALSE, FALSE, constr, &top->idef,
                   inputrec, NULL, cr, count, 0, mdatoms,
                   ems->s.x, ems->f, ems->f, fr->bMolPBC, ems->s.box,
-                  ems->s.lambda[efptBONDED], &dvdlambda,
+                  ems->s.lambda[efptBONDED], &dvdl_constr,
                   NULL, &shake_vir, nrnb, econqForceDispl, FALSE, 0, 0);
         if (fr->bSepDVDL && fplog)
         {
-            fprintf(fplog, sepdvdlformat, "Constraints", t, dvdlambda);
+            fprintf(fplog, sepdvdlformat, "Constraints", t, dvdl_constr);
         }
-        enerd->term[F_DVDL_BONDED] += dvdlambda;
+        enerd->term[F_DVDL_CONSTR] += dvdl_constr;
         m_add(force_vir, shake_vir, vir);
         wallcycle_stop(wcycle, ewcCONSTR);
     }
@@ -2374,7 +2374,7 @@ double do_steep(FILE *fplog, t_commrec *cr,
     gmx_global_stat_t gstat;
     t_graph          *graph;
     real              stepsize, constepsize;
-    real              ustep, dvdlambda, fnormn;
+    real              ustep, fnormn;
     gmx_mdoutf_t     *outf;
     t_mdebin         *mdebin;
     gmx_bool          bDone, bAbort, do_x, do_f;