Merge release-5-0 into master

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

diff --git a/src/gromacs/mdlib/force.c b/src/gromacs/mdlib/force.c
index 632c2f3a4664ffb00ae72262bcdcf0c6e0dd905a..4ad1dd0e2f4234b32a650010e456c774b1461ae9 100644 (file)
--- a/src/gromacs/mdlib/force.c
+++ b/src/gromacs/mdlib/force.c
@@ -38,24 +38,19 @@
 #include <config.h>
 #endif
 
+#include <assert.h>
 #include <math.h>
 #include <string.h>
-#include <assert.h>
-#include "sysstuff.h"
+
 #include "typedefs.h"
 #include "macros.h"
-#include "gromacs/utility/smalloc.h"
-#include "macros.h"
-#include "physics.h"
 #include "force.h"
 #include "nonbonded.h"
 #include "names.h"
 #include "network.h"
-#include "pbc.h"
 #include "ns.h"
 #include "nrnb.h"
 #include "bondf.h"
-#include "mshift.h"
 #include "txtdump.h"
 #include "coulomb.h"
 #include "pme.h"
@@ -64,8 +59,14 @@
 #include "qmmm.h"
 #include "gmx_omp_nthreads.h"
 
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
 #include "gromacs/timing/wallcycle.h"
-#include "gmx_fatal.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 void ns(FILE              *fp,
         t_forcerec        *fr,
@@ -447,11 +448,19 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
     where();
 
     *cycles_pme = 0;
+    clear_mat(fr->vir_el_recip);
+    clear_mat(fr->vir_lj_recip);
+
+    /* Do long-range electrostatics and/or LJ-PME, including related short-range
+     * corrections.
+     */
     if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
     {
-        real Vlr             = 0, Vcorr = 0;
-        real dvdl_long_range = 0;
-        int  status          = 0;
+        real Vlr               = 0, Vcorr = 0;
+        real dvdl_long_range   = 0;
+        int  status            = 0;
+        real Vlr_q             = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
+        real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
 
         bSB = (ir->nwall == 2);
         if (bSB)
@@ -460,20 +469,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
             svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
             box_size[ZZ] *= ir->wall_ewald_zfac;
         }
-    }
-
-    /* Do long-range electrostatics and/or LJ-PME, including related short-range
-     * corrections.
-     */
-
-    clear_mat(fr->vir_el_recip);
-    clear_mat(fr->vir_lj_recip);
-
-    if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
-    {
-        real Vlr_q             = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
-        real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
-        int  status            = 0;
 
         if (EEL_PME_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
         {
@@ -579,11 +574,8 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
             PRINT_SEPDVDL("Ewald excl. corr. LJ", Vcorr_lj, dvdl_long_range_correction_lj);
             enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
             enerd->dvdl_lin[efptVDW]  += dvdl_long_range_correction_lj;
-        }
 
-        if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)))
-        {
-            if (cr->duty & DUTY_PME)
+            if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)) && (cr->duty & DUTY_PME))
             {
                 /* Do reciprocal PME for Coulomb and/or LJ. */
                 assert(fr->n_tpi >= 0);