X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fmdlib%2Fcoupling.c;h=b156c61fad22009667945749571563f0af1b46bd;hb=e336499626008e8ff06b1648c1b7afbab38c949b;hp=7583da13815a4d61edabc6a83c2da295969e404a;hpb=1ff3f3bf02fa4457248228557ab0d3ffbbb7cd76;p=alexxy%2Fgromacs.git

diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c
index 7583da1381..b156c61fad 100644
--- a/src/gromacs/mdlib/coupling.c
+++ b/src/gromacs/mdlib/coupling.c
@@ -38,20 +38,19 @@
 
 #include <assert.h>
 
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/legacyheaders/update.h"
-#include "gromacs/math/vec.h"
 #include "gromacs/legacyheaders/macros.h"
-#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/mdrun.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/random/random.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/update.h"
-#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/random/random.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 #define NTROTTERPARTS 3
 
@@ -1237,7 +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;
@@ -1320,7 +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))
                 {
@@ -1337,7 +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;
                         }