Change nbnxn_search to class PairSearch

[alexxy/gromacs.git] / src / gromacs / nbnxm / atomdata.cpp

diff --git a/src/gromacs/nbnxm/atomdata.cpp b/src/gromacs/nbnxm/atomdata.cpp
index 86a33118cca0b0e5c512c7e9f50af05c57692454..bf7a75381d7aa4ce0dfe8db8ebdae8b4ecf8443f 100644 (file)
--- a/src/gromacs/nbnxm/atomdata.cpp
+++ b/src/gromacs/nbnxm/atomdata.cpp
@@ -961,13 +961,13 @@ static void nbnxn_atomdata_set_energygroups(nbnxn_atomdata_t::Params *params,
 
 /* Sets all required atom parameter data in nbnxn_atomdata_t */
 void nbnxn_atomdata_set(nbnxn_atomdata_t    *nbat,
-                        const nbnxn_search  *nbs,
+                        const PairSearch    &pairSearch,
                         const t_mdatoms     *mdatoms,
                         const int           *atinfo)
 {
     nbnxn_atomdata_t::Params &params = nbat->paramsDeprecated();
 
-    const Nbnxm::GridSet     &gridSet = nbs->gridSet();
+    const Nbnxm::GridSet     &gridSet = pairSearch.gridSet();
 
     nbnxn_atomdata_set_atomtypes(&params, gridSet, mdatoms->typeA);
 
@@ -999,17 +999,17 @@ void nbnxn_atomdata_copy_shiftvec(gmx_bool          bDynamicBox,
 }
 
 /* Copies (and reorders) the coordinates to nbnxn_atomdata_t */
-void nbnxn_atomdata_copy_x_to_nbat_x(const nbnxn_search       *nbs,
+void nbnxn_atomdata_copy_x_to_nbat_x(const PairSearch         &pairSearch,
                                      const Nbnxm::AtomLocality locality,
                                      gmx_bool                  FillLocal,
-                                     rvec                     *x,
+                                     const rvec               *x,
                                      nbnxn_atomdata_t         *nbat,
                                      gmx_wallcycle            *wcycle)
 {
     wallcycle_start(wcycle, ewcNB_XF_BUF_OPS);
     wallcycle_sub_start(wcycle, ewcsNB_X_BUF_OPS);
 
-    const Nbnxm::GridSet &gridSet = nbs->gridSet();
+    const Nbnxm::GridSet &gridSet = pairSearch.gridSet();
 
     int                   gridBegin = 0;
     int                   gridEnd   = 0;
@@ -1478,12 +1478,10 @@ nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const Nbnxm::AtomLocality  locality
     wallcycle_start(wcycle, ewcNB_XF_BUF_OPS);
     wallcycle_sub_start(wcycle, ewcsNB_F_BUF_OPS);
 
-    const Nbnxm::GridSet &gridSet = nbs->gridSet();
+    const Nbnxm::GridSet &gridSet = pairSearch_->gridSet();
 
-    nbs_cycle_start(&nbs->cc[enbsCCreducef]);
-
-    int a0 = 0;
-    int na = 0;
+    int                   a0 = 0;
+    int                   na = 0;
     switch (locality)
     {
         case Nbnxm::AtomLocality::All:
@@ -1537,8 +1535,6 @@ nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const Nbnxm::AtomLocality  locality
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
     }
 
-    nbs_cycle_stop(&nbs->cc[enbsCCreducef]);
-
     wallcycle_sub_stop(wcycle, ewcsNB_F_BUF_OPS);
     wallcycle_stop(wcycle, ewcNB_XF_BUF_OPS);
 }