Make CpuPpLongRangeNonbondeds class

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.cpp

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index 69c380a73f3e9edfefd6dbbf8a249999b60352f6..9b7affec5eecd654a972b30af4408422d9baeced 100644 (file)
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -1236,6 +1236,7 @@ void do_force(FILE*                               fplog,
               rvec                                muTotal,
               double                              t,
               gmx_edsam*                          ed,
+              CpuPpLongRangeNonbondeds*           longRangeNonbondeds,
               int                                 legacyFlags,
               const DDBalanceRegionHandler&       ddBalanceRegionHandler)
 {
@@ -1941,20 +1942,16 @@ void do_force(FILE*                               fplog,
 
     if (stepWork.computeSlowForces)
     {
-        calculateLongRangeNonbondeds(fr,
-                                     inputrec,
-                                     cr,
-                                     nrnb,
-                                     wcycle,
-                                     mdatoms,
-                                     x.unpaddedConstArrayRef(),
-                                     &forceOutMtsLevel1->forceWithVirial(),
-                                     enerd,
-                                     box,
-                                     lambda,
-                                     dipoleData.muStateAB,
-                                     stepWork,
-                                     ddBalanceRegionHandler);
+        longRangeNonbondeds->calculate(fr->pmedata,
+                                       cr,
+                                       x.unpaddedConstArrayRef(),
+                                       &forceOutMtsLevel1->forceWithVirial(),
+                                       enerd,
+                                       box,
+                                       lambda,
+                                       dipoleData.muStateAB,
+                                       stepWork,
+                                       ddBalanceRegionHandler);
     }
 
     wallcycle_stop(wcycle, WallCycleCounter::Force);