Fixed minor issue with NPT conserved energy

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

diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c
index bfc6d636b9f5a18fb1f5191546d0a4820eca178d..b156c61fad22009667945749571563f0af1b46bd 100644 (file)
--- a/src/gromacs/mdlib/coupling.c
+++ b/src/gromacs/mdlib/coupling.c
@@ -34,25 +34,23 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
 #include <assert.h>
 
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "gromacs/utility/smalloc.h"
-#include "update.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
-#include "macros.h"
-#include "physics.h"
-#include "names.h"
-#include "gromacs/utility/fatalerror.h"
-#include "txtdump.h"
-#include "nrnb.h"
 #include "gromacs/random/random.h"
-#include "update.h"
-#include "mdrun.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 #define NTROTTERPARTS 3
 
@@ -1238,7 +1236,8 @@ int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool b
 
 real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
 {
-    int     i, j, nd, ndj, bmass, qmass, ngtcall;
+    int     i, j, bmass, qmass, ngtcall;
+    real    nd, ndj;
     real    ener_npt, reft, eta, kT, tau;
     double *ivxi, *ixi;
     double *iQinv;
@@ -1321,7 +1320,7 @@ real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
             reft = max(ir->opts.ref_t[i], 0);
             kT   = BOLTZ * reft;
 
-            if (nd > 0)
+            if (nd > 0.0)
             {
                 if (IR_NVT_TROTTER(ir))
                 {
@@ -1338,7 +1337,7 @@ real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ)
                             }
                             else
                             {
-                                ndj = 1;
+                                ndj = 1.0;
                             }
                             ener_npt += ndj*ixi[j]*kT;
                         }
@@ -1520,7 +1519,7 @@ void vrescale_tcoupl(t_inputrec *ir, gmx_int64_t step,
 
             Ek_new  = vrescale_resamplekin(Ek, Ek_ref, opts->nrdf[i],
                                            opts->tau_t[i]/dt,
-                                           ir->ld_seed, step);
+                                           step, ir->ld_seed);
 
             /* Analytically Ek_new>=0, but we check for rounding errors */
             if (Ek_new <= 0)