colvarproxy.h

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#ifndef COLVARPROXY_H
#define COLVARPROXY_H



#include "colvarmodule.h"



class colvarproxy {

public:

  colvarmodule *colvars;

  virtual cvm::real unit_angstrom() = 0;

  virtual cvm::real boltzmann() = 0;

  virtual cvm::real temperature() = 0;

  virtual cvm::real dt() = 0;

  virtual void add_energy (cvm::real energy) = 0;

  virtual void request_system_force (bool yesno) = 0;

  virtual void log (std::string const &message) = 0;

  virtual void fatal_error (std::string const &message) = 0;

  virtual void exit (std::string const &message) = 0;


  virtual std::string input_prefix() = 0;

  virtual std::string restart_output_prefix() = 0;

  virtual std::string output_prefix() = 0;

  virtual size_t restart_frequency() = 0;

  // **************** PERIODIC BOUNDARY CONDITIONS ****************

  virtual cvm::rvector position_distance (cvm::atom_pos const &pos1,
                                          cvm::atom_pos const &pos2) = 0;

  virtual cvm::real position_dist2 (cvm::atom_pos const &pos1,
                                    cvm::atom_pos const &pos2) = 0;

  virtual void select_closest_image (cvm::atom_pos &pos,
                                     cvm::atom_pos const &ref_pos) = 0;

  void select_closest_images (std::vector<cvm::atom_pos> &pos,
                              cvm::atom_pos const &ref_pos);


  virtual void load_atoms (char const *filename,
                           std::vector<cvm::atom> &atoms,
                           std::string const pdb_field,
                           double const pdb_field_value = 0.0);

  virtual void load_coords (char const *filename,
                            std::vector<cvm::atom_pos> &pos,
                            const std::vector<int> &indices,
                            std::string const pdb_field,
                            double const pdb_field_value = 0.0);

  virtual void backup_file (char const *filename);

  virtual cvm::real rand_gaussian (void);

  virtual inline ~colvarproxy() {}
};


inline void colvarproxy::select_closest_images (std::vector<cvm::atom_pos> &pos,
                                                cvm::atom_pos const &ref_pos)
{
  for (std::vector<cvm::atom_pos>::iterator pi = pos.begin();
       pi != pos.end(); pi++) {
    select_closest_image (*pi, ref_pos);
  }
}


inline void colvarproxy::load_coords (char const *filename,
                                      std::vector<cvm::atom_pos> &pos,
                                      const std::vector<int> &indices,
                                      std::string const pdb_field,
                                      double const pdb_field_value)
{
  cvm::fatal_error ("Error: colvarproxy::load_coords() has not been (re)redefined, "
                    "__FILE__ at line __LINE__.\n");
}


inline void colvarproxy::load_atoms (char const *filename,
                                     std::vector<cvm::atom> &atoms,
                                     std::string const pdb_field,
                                     double const pdb_field_value)
{
  cvm::fatal_error ("Error: colvarproxy::load_atoms() has not been (re)redefined, "
                    "__FILE__ at line __LINE__.\n");
}


inline void colvarproxy::backup_file (char const *filename)
{
//   cvm::fatal_error ("Error: colvarproxy::backup_file() has not been (re)redefined, "
//                     "__FILE__ at line __LINE__.\n"); 
}

inline cvm::real colvarproxy::rand_gaussian (void)
{
  cvm::fatal_error ("Error: colvarproxy::rand_gaussian() has not been (re)redefined, "
                    "__FILE__ at line __LINE__.\n");
  return 999999.;
}


#endif


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