Remove preprocessor usage for atomInfo

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

diff --git a/src/gromacs/nbnxm/grid.cpp b/src/gromacs/nbnxm/grid.cpp
index a0de053ca68897922f24a512654efb76db8e7498..bfd143a0a952418280516563a848b129d73660eb 100644 (file)
--- a/src/gromacs/nbnxm/grid.cpp
+++ b/src/gromacs/nbnxm/grid.cpp
@@ -56,7 +56,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/gmx_omp_nthreads.h"
 #include "gromacs/mdlib/updategroupscog.h"
-#include "gromacs/mdtypes/forcerec.h" // only for GET_CGINFO_*
+#include "gromacs/mdtypes/atominfo.h"
 #include "gromacs/nbnxm/atomdata.h"
 #include "gromacs/simd/simd.h"
 #include "gromacs/simd/vector_operations.h"
@@ -798,12 +798,12 @@ static void print_bbsizes_supersub(FILE* fp, const Grid& grid)
  *
  * Sorts atoms on LJ coefficients: !=0 first, ==0 at the end.
  */
-static void sort_cluster_on_flag(int                numAtomsInCluster,
-                                 int                atomStart,
-                                 int                atomEnd,
-                                 const int*         atinfo,
-                                 gmx::ArrayRef<int> order,
-                                 int*               flags)
+static void sort_cluster_on_flag(int                      numAtomsInCluster,
+                                 int                      atomStart,
+                                 int                      atomEnd,
+                                 gmx::ArrayRef<const int> atomInfo,
+                                 gmx::ArrayRef<int>       order,
+                                 int*                     flags)
 {
     constexpr int c_maxNumAtomsInCluster = 8;
     int           sort1[c_maxNumAtomsInCluster];
@@ -818,15 +818,15 @@ static void sort_cluster_on_flag(int                numAtomsInCluster,
     for (int s = atomStart; s < atomEnd; s += numAtomsInCluster)
     {
         /* Make lists for this (sub-)cell on atoms with and without LJ */
-        int      n1       = 0;
-        int      n2       = 0;
-        gmx_bool haveQ    = FALSE;
-        int      a_lj_max = -1;
+        int  n1       = 0;
+        int  n2       = 0;
+        bool haveQ    = false;
+        int  a_lj_max = -1;
         for (int a = s; a < std::min(s + numAtomsInCluster, atomEnd); a++)
         {
-            haveQ = haveQ || GET_CGINFO_HAS_Q(atinfo[order[a]]);
+            haveQ = haveQ || bool(atomInfo[order[a]] & gmx::sc_atomInfo_HasCharge);
 
-            if (GET_CGINFO_HAS_VDW(atinfo[order[a]]))
+            if (atomInfo[order[a]] & (gmx::sc_atomInfo_HasVdw))
             {
                 sort1[n1++] = order[a];
                 a_lj_max    = a;
@@ -879,7 +879,7 @@ void Grid::fillCell(GridSetData*                   gridSetData,
                     nbnxn_atomdata_t*              nbat,
                     int                            atomStart,
                     int                            atomEnd,
-                    const int*                     atinfo,
+                    gmx::ArrayRef<const int>       atomInfo,
                     gmx::ArrayRef<const gmx::RVec> x,
                     BoundingBox gmx_unused* bb_work_aligned)
 {
@@ -897,7 +897,7 @@ void Grid::fillCell(GridSetData*                   gridSetData,
         sort_cluster_on_flag(geometry_.numAtomsICluster,
                              atomStart,
                              atomEnd,
-                             atinfo,
+                             atomInfo,
                              atomIndices,
                              flags_.data() + atomToCluster(atomStart) - cellOffset_);
     }
@@ -912,7 +912,7 @@ void Grid::fillCell(GridSetData*                   gridSetData,
         fep_[cell] = 0;
         for (int at = atomStart; at < atomEnd; at++)
         {
-            if (atomIndices[at] >= 0 && GET_CGINFO_FEP(atinfo[atomIndices[at]]))
+            if (atomIndices[at] >= 0 && (atomInfo[atomIndices[at]] & gmx::sc_atomInfo_FreeEnergyPerturbation))
             {
                 fep_[cell] |= (1 << (at - atomStart));
             }
@@ -1025,7 +1025,7 @@ void Grid::fillCell(GridSetData*                   gridSetData,
 
 void Grid::sortColumnsCpuGeometry(GridSetData*                   gridSetData,
                                   int                            dd_zone,
-                                  const int*                     atinfo,
+                                  gmx::ArrayRef<const int>       atomInfo,
                                   gmx::ArrayRef<const gmx::RVec> x,
                                   nbnxn_atomdata_t*              nbat,
                                   const gmx::Range<int>          columnRange,
@@ -1075,7 +1075,7 @@ void Grid::sortColumnsCpuGeometry(GridSetData*                   gridSetData,
             const int numAtomsLeftInColumn = std::max(numAtoms - (atomOffsetCell - atomOffset), 0);
             const int numAtomsCell         = std::min(numAtomsPerCell, numAtomsLeftInColumn);
 
-            fillCell(gridSetData, nbat, atomOffsetCell, atomOffsetCell + numAtomsCell, atinfo, x, nullptr);
+            fillCell(gridSetData, nbat, atomOffsetCell, atomOffsetCell + numAtomsCell, atomInfo, x, nullptr);
 
             /* This copy to bbcz is not really necessary.
              * But it allows to use the same grid search code
@@ -1100,7 +1100,7 @@ void Grid::sortColumnsCpuGeometry(GridSetData*                   gridSetData,
 /* Spatially sort the atoms within one grid column */
 void Grid::sortColumnsGpuGeometry(GridSetData*                   gridSetData,
                                   int                            dd_zone,
-                                  const int*                     atinfo,
+                                  gmx::ArrayRef<const int>       atomInfo,
                                   gmx::ArrayRef<const gmx::RVec> x,
                                   nbnxn_atomdata_t*              nbat,
                                   const gmx::Range<int>          columnRange,
@@ -1224,7 +1224,7 @@ void Grid::sortColumnsGpuGeometry(GridSetData*                   gridSetData,
                     const int numAtomsX =
                             std::min(subdiv_x, numAtomsInColumn - (atomOffsetX - atomOffset));
 
-                    fillCell(gridSetData, nbat, atomOffsetX, atomOffsetX + numAtomsX, atinfo, x, bb_work_aligned);
+                    fillCell(gridSetData, nbat, atomOffsetX, atomOffsetX + numAtomsX, atomInfo, x, bb_work_aligned);
                 }
             }
         }
@@ -1370,7 +1370,7 @@ void Grid::setCellIndices(int                            ddZone,
                           GridSetData*                   gridSetData,
                           gmx::ArrayRef<GridWork>        gridWork,
                           const gmx::Range<int>          atomRange,
-                          const int*                     atinfo,
+                          gmx::ArrayRef<const int>       atomInfo,
                           gmx::ArrayRef<const gmx::RVec> x,
                           const int                      numAtomsMoved,
                           nbnxn_atomdata_t*              nbat)
@@ -1490,12 +1490,12 @@ void Grid::setCellIndices(int                            ddZone,
             if (geometry_.isSimple)
             {
                 sortColumnsCpuGeometry(
-                        gridSetData, ddZone, atinfo, x, nbat, columnRange, gridWork[thread].sortBuffer);
+                        gridSetData, ddZone, atomInfo, x, nbat, columnRange, gridWork[thread].sortBuffer);
             }
             else
             {
                 sortColumnsGpuGeometry(
-                        gridSetData, ddZone, atinfo, x, nbat, columnRange, gridWork[thread].sortBuffer);
+                        gridSetData, ddZone, atomInfo, x, nbat, columnRange, gridWork[thread].sortBuffer);
             }
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR