Commit 63f20250 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

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

get PairTableKokkos to inherit from PairTable (also fix GPU)
parents 83da5d3b 9bf77120

src/KOKKOS/pair_table_kokkos.cpp

+62 −887

File changed.

Preview size limit exceeded, changes collapsed.

src/KOKKOS/pair_table_kokkos.h

+3 −37
Original line number Diff line number Diff line
@@ -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

+2 −0
Original line number Diff line number Diff line
@@ -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

+2 −2
Original line number Diff line number Diff line
@@ -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 *);

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