Remove unnecessary config.h includes

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

diff --git a/src/gromacs/mdlib/vsite.c b/src/gromacs/mdlib/vsite.c
index 3f4c11a1826279a582937ed687228497dadaedb2..a9df773ec2d081f7718e60f61ce4c9f4615b72e3 100644 (file)
--- a/src/gromacs/mdlib/vsite.c
+++ b/src/gromacs/mdlib/vsite.c
@@ -34,22 +34,20 @@
  * 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 <stdio.h>
 
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "vsite.h"
-#include "macros.h"
-#include "nrnb.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/nrnb.h"
 #include "gromacs/math/vec.h"
-#include "network.h"
-#include "domdec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/domdec.h"
 #include "gromacs/topology/mtop_util.h"
-#include "gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
 
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/mshift.h"
@@ -1843,6 +1841,7 @@ static void prepare_vsite_thread(const t_ilist      *ilist,
 }
 
 void split_vsites_over_threads(const t_ilist   *ilist,
+                               const t_iparams *ip,
                                const t_mdatoms *mdatoms,
                                gmx_bool         bLimitRange,
                                gmx_vsite_t     *vsite)
@@ -1881,16 +1880,38 @@ void split_vsites_over_threads(const t_ilist   *ilist,
         vsite_atom_range = -1;
         for (ftype = 0; ftype < F_NRE; ftype++)
         {
-            if ((interaction_function[ftype].flags & IF_VSITE) &&
-                ftype != F_VSITEN)
+            if (interaction_function[ftype].flags & IF_VSITE)
             {
-                nral1 = 1 + NRAL(ftype);
-                iat   = ilist[ftype].iatoms;
-                for (i = 0; i < ilist[ftype].nr; i += nral1)
+                if (ftype != F_VSITEN)
                 {
-                    for (j = i+1; j < i+nral1; j++)
+                    nral1 = 1 + NRAL(ftype);
+                    iat   = ilist[ftype].iatoms;
+                    for (i = 0; i < ilist[ftype].nr; i += nral1)
                     {
-                        vsite_atom_range = max(vsite_atom_range, iat[j]);
+                        for (j = i + 1; j < i + nral1; j++)
+                        {
+                            vsite_atom_range = max(vsite_atom_range, iat[j]);
+                        }
+                    }
+                }
+                else
+                {
+                    int vs_ind_end;
+
+                    iat = ilist[ftype].iatoms;
+
+                    i = 0;
+                    while (i < ilist[ftype].nr)
+                    {
+                        /* The 3 below is from 1+NRAL(ftype)=3 */
+                        vs_ind_end = i + ip[iat[i]].vsiten.n*3;
+
+                        vsite_atom_range = max(vsite_atom_range, iat[i+1]);
+                        while (i < vs_ind_end)
+                        {
+                            vsite_atom_range = max(vsite_atom_range, iat[i+2]);
+                            i               += 3;
+                        }
                     }
                 }
             }
@@ -1938,8 +1959,7 @@ void split_vsites_over_threads(const t_ilist   *ilist,
 
     for (ftype = 0; ftype < F_NRE; ftype++)
     {
-        if ((interaction_function[ftype].flags & IF_VSITE) &&
-            ftype != F_VSITEN)
+        if (interaction_function[ftype].flags & IF_VSITE)
         {
             nral1 = 1 + NRAL(ftype);
             inc   = nral1;
@@ -1953,7 +1973,7 @@ void split_vsites_over_threads(const t_ilist   *ilist,
                  */
                 if (ftype != F_VSITEN)
                 {
-                    for (j = i+2; j < i+nral1; j++)
+                    for (j = i + 2; j < i + nral1; j++)
                     {
                         if (th_ind[iat[j]] != th)
                         {
@@ -1966,8 +1986,9 @@ void split_vsites_over_threads(const t_ilist   *ilist,
                 }
                 else
                 {
-                    inc = iat[i];
-                    for (j = i+2; j < i+inc; j += 3)
+                    /* The 3 below is from 1+NRAL(ftype)=3 */
+                    inc = ip[iat[i]].vsiten.n*3;
+                    for (j = i + 2; j < i + inc; j += 3)
                     {
                         if (th_ind[iat[j]] != th)
                         {
@@ -1977,7 +1998,7 @@ void split_vsites_over_threads(const t_ilist   *ilist,
                 }
                 /* Copy this vsite to the thread data struct of thread th */
                 il_th = &vsite->tdata[th].ilist[ftype];
-                for (j = i; j < i+inc; j++)
+                for (j = i; j < i + inc; j++)
                 {
                     il_th->iatoms[il_th->nr++] = iat[j];
                 }
@@ -2034,6 +2055,7 @@ void set_vsite_top(gmx_vsite_t *vsite, gmx_localtop_t *top, t_mdatoms *md,
             gmx_fatal(FARGS, "The combination of threading, virtual sites and charge groups is not implemented");
         }
 
-        split_vsites_over_threads(top->idef.il, md, !DOMAINDECOMP(cr), vsite);
+        split_vsites_over_threads(top->idef.il, top->idef.iparams,
+                                  md, !DOMAINDECOMP(cr), vsite);
     }
 }