Merge pull request #324 from ibaned/pair-table-kokkos-inherit

get PairTableKokkos to inherit from PairTable (also fix GPU)

src/KOKKOS/pair_table_kokkos.h

@@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos<LMPHostType>)
 #ifndef LMP_PAIR_TABLE_KOKKOS_H
 #define LMP_PAIR_TABLE_KOKKOS_H
 
-#include "pair.h"
+#include "pair_table.h"
 #include "pair_kokkos.h"
 #include "neigh_list_kokkos.h"
 #include "atom_kokkos.h"
@@ -38,7 +38,7 @@ template <class DeviceType, int NEIGHFLAG, int TABSTYLE>
 class PairTableComputeFunctor;
 
 template<class DeviceType>
-class PairTableKokkos : public Pair {
+class PairTableKokkos : public PairTable {
  public:
 
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
@@ -53,28 +53,14 @@ class PairTableKokkos : public Pair {
   template<int TABSTYLE>
   void compute_style(int, int);
 
-  /*template<int EVFLAG, int NEIGHFLAG, int NEWTON_PAIR, int TABSTYLE>
-  KOKKOS_FUNCTION
-  EV_FLOAT compute_item(const int& i,
-                        const NeighListKokkos<DeviceType> &list) const;
-*/
   void settings(int, char **);
-  void coeff(int, char **);
   double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
 
   void init_style();
 
 
  protected:
-  enum{LOOKUP,LINEAR,SPLINE,BITMAP};
 
-  int tabstyle,tablength;
   /*struct TableDeviceConst {
     typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread cutsq;
     typename ArrayTypes<DeviceType>::t_int_2d_randomread tabindex;
@@ -107,36 +93,16 @@ class PairTableKokkos : public Pair {
     typename ArrayTypes<LMPHostType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
   };
 
-  struct Table {
-    int ninput,rflag,fpflag,match,ntablebits;
-    int nshiftbits,nmask;
-    double rlo,rhi,fplo,fphi,cut;
-    double *rfile,*efile,*ffile;
-    double *e2file,*f2file;
-    double innersq,delta,invdelta,deltasq6;
-    double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
-  };
-  int ntables;
-  Table *tables;
   TableDeviceConst d_table_const;
   TableDevice* d_table;
   TableHost* h_table;
 
-  int **tabindex;
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
 
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
 
-  void allocate();
-  void read_table(Table *, char *, char *);
-  void param_extract(Table *, char *);
-  void bcast_table(Table *);
-  void spline_table(Table *);
+  virtual void allocate();
   void compute_table(Table *);
-  void null_table(Table *);
-  void free_table(Table *);
-  void spline(double *, double *, int, double, double, double *);
-  double splint(double *, double *, double *, int, double);
 
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
   typename ArrayTypes<DeviceType>::t_x_array_const c_x;

src/pair_table.cpp

@@ -46,6 +46,8 @@ PairTable::PairTable(LAMMPS *lmp) : Pair(lmp)
 
 PairTable::~PairTable()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);
   memory->sfree(tables);
 

src/pair_table.h

@@ -58,12 +58,12 @@ class PairTable : public Pair {
 
   int **tabindex;
 
-  void allocate();
+  virtual void allocate();
   void read_table(Table *, char *, char *);
   void param_extract(Table *, char *);
   void bcast_table(Table *);
   void spline_table(Table *);
-  void compute_table(Table *);
+  virtual void compute_table(Table *);
   void null_table(Table *);
   void free_table(Table *);
   void spline(double *, double *, int, double, double, double *);