background_mesh_composition.h

// -*-c++-*-
#ifndef STORMM_BACKGROUND_MESH_COMPOSITION_H
#define STORMM_BACKGROUND_MESH_COMPOSITION_H
 
#include "copyright.h"
#include "Synthesis/atomgraph_synthesis.h"
#include "Topology/atomgraph.h"
#include "Topology/atomgraph_abstracts.h"
#include "Topology/combograph_ljmodel.h"
#include "mesh_forcefield.h"
#include "mesh_foundation.h"
#include "mesh_parameters.h"
#include "mesh_rulers.h"
#include "structure_enumerators.h"
 
namespace stormm {
namespace structure {
 
using topology::ComboGraphLJModel;
using topology::PairLJInteraction;
  
template <typename T>
class BackgroundMeshComposition {
public:

  BackgroundMeshComposition(const MeshFoundation &basis_in, const MeshParameters &measurements_in,
                            const MeshRulers &tick_marks, const GridDetail purpose_in,
                            const std::vector<double> probe_radii, VdwCombiningRule lj_rule_in,
                            double clash_forgiveness, const std::vector<PairLJInteraction> &edits);
 
  BackgroundMeshComposition(const MeshFoundation &basis_in, const MeshParameters &measurements_in,
                            const MeshRulers &tick_marks, GridDetail purpose_in,
                            const AtomGraph &ag_other, VdwCombiningRule lj_rule_in,
                            double clash_ratio_in, double clash_distance_in,
                            const std::vector<PairLJInteraction> &edits);
 
  BackgroundMeshComposition(const MeshFoundation &basis_in, const MeshParameters &measurements_in,
                            const MeshRulers &tick_marks, GridDetail purpose_in,
                            const AtomGraphSynthesis &poly_ag_other, VdwCombiningRule lj_rule_in,
                            double clash_ratio_in, double clash_distance_in,
                            const std::vector<PairLJInteraction> &edits);

  BackgroundMeshComposition(const BackgroundMeshComposition &original) = default;
  BackgroundMeshComposition(BackgroundMeshComposition &&original) = default;
  BackgroundMeshComposition& operator=(const BackgroundMeshComposition &original) = default;
  BackgroundMeshComposition& operator=(BackgroundMeshComposition &&original) = default;
  
  const MeshFoundation& getMolecularBasis() const;
  MeshFoundation* getMolecularBasis();

  const MeshParameters& getDimensions() const;
  MeshParameters* getDimensions();
  
  void setMeasurements();
  void setMeasurements(const MeshParameters &measurements_in);

  void setRulers();

  void setForceField(const AtomGraphSynthesis &poly_ag);
  
private:
 
  // These components are applicable to any of the meshes contained within.
  MeshFoundation basis;            
  MeshParameters measurements;     
  MeshRulers tick_marks;           
  MeshForceField nonbonded_model;  

  GridDetail purpose;
  
  int mesh_count;

  int electrostatic_mesh_index;
  
  std::vector<NonbondedPotential> mesh_contents;

  std::vector<double> probe_radii;

  std::vector<double> well_depths;

  Hybrid<T> coefficients.
};
 
} // namespace structure
} // namespace stormm
 
#include "background_mesh_composition.tpp"
 
#endif