CudaBondedForce.h

#ifndef CUDABONDEDFORCE_H
#define CUDABONDEDFORCE_H

#include <string>
#include "CudaEnergyVirial.h"
#include "Bonded_struct.h"

//
// Calculates bonded interactions on GPU
//
// (c) Antti-Pekka Hynninen, 2014, aphynninen@hotmail.com
//
// AT = accumulation type
// CT = calculation type
//

//#define USE_DP_SFORCE

template <typename AT, typename CT>
class CudaBondedForce {

private:

  //BondedSettings_t *h_setup;
  
  //BondedEnergyVirial_t *h_energy_virial;

  CudaEnergyVirial& energyVirial;
  
  // Energy term names
  std::string strBond;
  std::string strUreyb;
  std::string strAngle;
  std::string strDihe;
  std::string strImdihe;
  std::string strCmap;

  // ------
  // Bonds
  // ------
  int nbondlist;
  int nbondcoef;

  int bondlist_len;
  bondlist_t *bondlist;

  int bondcoef_len;
  float2 *bondcoef;

  // -------------
  // Urey-Bradley
  // -------------
  int nureyblist;
  int nureybcoef;

  int ureyblist_len;
  bondlist_t *ureyblist;

  int ureybcoef_len;
  float2 *ureybcoef;


  // -------
  // Angles
  // -------
  int nanglelist;
  int nanglecoef;

  int anglelist_len;
  anglelist_t *anglelist;

  int anglecoef_len;
  float2 *anglecoef;

  // ----------
  // Dihedrals
  // ----------
  int ndihelist;
  int ndihecoef;

  int dihelist_len;
  dihelist_t *dihelist;

  int dihecoef_len;
  float4 *dihecoef;

  // -------------------
  // Improper Dihedrals
  // -------------------
  int nimdihelist;
  int nimdihecoef;

  int imdihelist_len;
  dihelist_t *imdihelist;

  int imdihecoef_len;
  float4 *imdihecoef;

  // ------
  // CMAPs
  // ------
  int ncmaplist;
  int ncmapcoef;

  int cmaplist_len;
  cmaplist_t *cmaplist;

  int cmapcoef_len;
  float2 *cmapcoef;

public:
  CudaBondedForce(CudaEnergyVirial &energyVirial,
		  const char *nameBond, const char *nameUreyb, const char *nameAngle,
		  const char *nameDihe, const char *nameImdihe, const char *nameCmap);
  ~CudaBondedForce();

  void setup_coef(const int nbondcoef, const float2 *h_bondcoef,
		  const int nureybcoef, const float2 *h_ureybcoef,
		  const int nanglecoef, const float2 *h_anglecoef,
		  const int ndihecoef, const float4 *h_dihecoef,
		  const int nimdihecoef, const float4 *h_imdihecoef,
		  const int ncmapcoef, const float2 *h_cmapcoef);

  void setup_list(const int nbondlist, const bondlist_t *h_bondlist, 
		  const int nureyblist, const bondlist_t *h_ureyblist,
		  const int nanglelist, const anglelist_t *h_anglelist,
		  const int ndihelist, const dihelist_t *h_dihelist,
		  const int nimdihelist, const dihelist_t *h_imdihelist,
		  const int ncmaplist, const cmaplist_t *h_cmaplist,
		  cudaStream_t stream=0);

  void setup_list(const float4 *xyzq,
		  const CT boxx, const CT boxy, const CT boxz,
		  const int *glo2loc_ind,
		  const int nbond_tbl, const int *bond_tbl, const bond_t *bond, 
		  const int nureyb_tbl, const int *ureyb_tbl, const bond_t *ureyb,
		  const int nangle_tbl, const int *angle_tbl, const angle_t *angle,
		  const int ndihe_tbl, const int *dihe_tbl, const dihe_t *dihe,
		  const int nimdihe_tbl, const int *imdihe_tbl, const dihe_t *imdihe,
		  const int ncmap_tbl, const int *cmap_tbl, const cmap_t *cmap,
		  cudaStream_t stream=0);

  void calc_force(const float4 *xyzq,
		  const CT boxx, const CT boxy, const CT boxz,
		  const bool calc_energy,
		  const bool calc_virial,
		  const int stride, AT *force,
		  const bool calc_bond, const bool calc_ureyb,
		  const bool calc_angle, const bool calc_dihe,
		  const bool calc_imdihe, const bool calc_cmap,
		  cudaStream_t stream=0);

  void print();
};

#endif // CUDABONDEDFORCE_H