Program Listing for File SimulationRegion.h

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// SPDX-License-Identifier: LGPL-3.0-or-later
#ifndef __SimulationRegion_h_wanghan__
#define __SimulationRegion_h_wanghan__

#define MOASPNDIM 3
#include <fstream>

#include "utilities.h"

template <typename VALUETYPE>
class SimulationRegion {
 protected:
  const static int SPACENDIM = MOASPNDIM;

 public:
  void reinitBox(const double *boxv);
  void affineTransform(const double *affine_map);
  void reinitOrigin(const double *orig);
  void reinitOrigin(const std::vector<double> &orig);
  void backup();
  void recover();

 public:
  SimulationRegion();
  ~SimulationRegion();
  double *getBoxTensor() { return boxt; };
  const double *getBoxTensor() const { return boxt; };
  double *getRecBoxTensor() { return rec_boxt; }
  const double *getRecBoxTensor() const { return rec_boxt; }
  double *getBoxOrigin() { return origin; }
  const double *getBoxOrigin() const { return origin; }
  double getVolume() const { return volume; }

 public:
  void toFaceDistance(double *dd) const;

 public:
  void phys2Inter(double *i_v, const VALUETYPE *p_v) const;
  void inter2Phys(VALUETYPE *p_v, const double *i_v) const;

 public:
  bool isPeriodic(const int dim) const { return is_periodic[dim]; }
  static int compactIndex(const int *idx);
  double *getShiftVec(const int index = 0);
  const double *getShiftVec(const int index = 0) const;
  int getShiftIndex(const int *idx) const;
  int getNullShiftIndex() const;
  void shiftCoord(const int *idx,
                  VALUETYPE &x,
                  VALUETYPE &y,
                  VALUETYPE &z) const;
  static int getNumbShiftVec() { return shift_info_size; }
  static int getShiftVecTotalSize() { return shift_vec_size; }

 public:
  void diffNearestNeighbor(const VALUETYPE *r0,
                           const VALUETYPE *r1,
                           VALUETYPE *phys) const;
  virtual void diffNearestNeighbor(const VALUETYPE x0,
                                   const VALUETYPE y0,
                                   const VALUETYPE z0,
                                   const VALUETYPE x1,
                                   const VALUETYPE y1,
                                   const VALUETYPE z1,
                                   VALUETYPE &dx,
                                   VALUETYPE &dy,
                                   VALUETYPE &dz) const;
  virtual void diffNearestNeighbor(const VALUETYPE x0,
                                   const VALUETYPE y0,
                                   const VALUETYPE z0,
                                   const VALUETYPE x1,
                                   const VALUETYPE y1,
                                   const VALUETYPE z1,
                                   VALUETYPE &dx,
                                   VALUETYPE &dy,
                                   VALUETYPE &dz,
                                   int &shift_x,
                                   int &shift_y,
                                   int &shift_z) const;
  virtual void diffNearestNeighbor(const VALUETYPE x0,
                                   const VALUETYPE y0,
                                   const VALUETYPE z0,
                                   const VALUETYPE x1,
                                   const VALUETYPE y1,
                                   const VALUETYPE z1,
                                   VALUETYPE &dx,
                                   VALUETYPE &dy,
                                   VALUETYPE &dz,
                                   VALUETYPE &shift_x,
                                   VALUETYPE &shift_y,
                                   VALUETYPE &shift_z) const;

 private:
  void computeVolume();
  void computeRecBox();
  double volume;
  double volumei;
  double boxt[SPACENDIM * SPACENDIM];
  double boxt_bk[SPACENDIM * SPACENDIM];
  double rec_boxt[SPACENDIM * SPACENDIM];
  double origin[SPACENDIM];
  bool is_periodic[SPACENDIM];
  std::string class_name;
  bool enable_restart;

 protected:
  void computeShiftVec();
  const static int DBOX_XX = 1;
  const static int DBOX_YY = 1;
  const static int DBOX_ZZ = 1;
  const static int NBOX_XX = DBOX_XX * 2 + 1;
  const static int NBOX_YY = DBOX_YY * 2 + 1;
  const static int NBOX_ZZ = DBOX_ZZ * 2 + 1;
  const static int shift_info_size = NBOX_XX * NBOX_YY * NBOX_ZZ;
  const static int shift_vec_size = SPACENDIM * shift_info_size;
  double shift_vec[shift_vec_size];
  double inter_shift_vec[shift_vec_size];
  static int index3to1(const int tx, const int ty, const int tz) {
    return (NBOX_ZZ * (NBOX_YY * (tx + DBOX_XX) + ty + DBOX_YY) + tz + DBOX_ZZ);
  }
  double *getInterShiftVec(const int index = 0);
  const double *getInterShiftVec(const int index = 0) const;

 private:
  void copy(double *o_v, const double *i_v) const;
  void naiveTensorDotVector(double *out,
                            const double *i_t,
                            const double *i_v) const;
  void naiveTensorTransDotVector(double *out,
                                 const double *i_t,
                                 const double *i_v) const;
  void tensorDotVector(double *out, const double *i_t, const double *i_v) const;
  void tensorTransDotVector(double *out,
                            const double *i_t,
                            const double *i_v) const;
  void getFromRestart(double *my_boxv, double *my_orig, bool *period) const;
  void defaultInitBox(double *my_boxv, double *my_orig, bool *period) const;
  void apply_periodic(int dim, double *dd) const;
  void apply_periodic(int dim, double *dd, int &shift) const;

 private:
  std::fstream fp;
};

#ifdef MOASP_INLINE_IMPLEMENTATION
#include "SimulationRegion_Impl.h"
#endif

#endif