combograph_ljmodel.h

// -*-c++-*-
#ifndef STORMM_COMBOGRAPH_LJMODEL_H
#define STORMM_COMBOGRAPH_LJMODEL_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "DataTypes/stormm_vector_types.h"
#include "Parsing/parse.h"
#include "Potential/energy_enumerators.h"
#include "Synthesis/atomgraph_synthesis.h"
#include "atomgraph.h"
#include "atomgraph_abstracts.h"
#include "atomgraph_analysis.h"
#include "lennard_jones_analysis.h"
 
namespace stormm {
namespace topology {
 
using energy::getEnumerationName;
using data_types::operator==;
using synthesis::AtomGraphSynthesis;
using topology::AtomGraph;
  
class ComboGraphLJModel {
public:

  //                            interactions
  ComboGraphLJModel(const AtomGraph *primary_ag_in, const AtomGraph *ag_secondary_in = nullptr,
                    VdwCombiningRule default_rule_in = VdwCombiningRule::LORENTZ_BERTHELOT,
                    const std::vector<PairLJInteraction> &edits = {});
 
  ComboGraphLJModel(const AtomGraph &primary_ag_in, const AtomGraph &ag_secondary_in,
                    VdwCombiningRule default_rule_in = VdwCombiningRule::LORENTZ_BERTHELOT,
                    const std::vector<PairLJInteraction> &edits = {});
 
  ComboGraphLJModel(const AtomGraph &primary_ag_in, const AtomGraphSynthesis &poly_ag_secondary,
                    VdwCombiningRule default_rule_in = VdwCombiningRule::LORENTZ_BERTHELOT,
                    const std::vector<PairLJInteraction> &edits = {});
  
  ComboGraphLJModel(const AtomGraph *primary_ag_in, const std::vector<double> &lj_a_in,
                    const std::vector<double> &lj_b_in,
                    const std::vector<char4> &lj_type_names = {},
                    VdwCombiningRule default_rule_in = VdwCombiningRule::LORENTZ_BERTHELOT,
                    const std::vector<PairLJInteraction> &edits = {});
 
  ComboGraphLJModel(const AtomGraph &primary_ag_in, const std::vector<double> &lj_a_in,
                    const std::vector<double> &lj_b_in,
                    const std::vector<char4> &lj_type_names = {},
                    VdwCombiningRule default_rule_in = VdwCombiningRule::LORENTZ_BERTHELOT,
                    const std::vector<PairLJInteraction> &edits = {});

  int getSetCount() const;

  VdwCombiningRule getDefaultCombiningRule() const;

  VdwCombiningRule getPrimaryTopologyRule() const;

  VdwCombiningRule getSecondaryTopologyRule(int index) const;


  int2 getMatrixSize(int index) const;

  const std::vector<double>& getACoefficients(int index) const;
  
  const std::vector<double>& getBCoefficients(int index) const;
 
  std::vector<int> computeConsensusParameters() const;
    
  template <typename T>
  void addCombination(const T* lja_in, const T* ljb_in, int lj_type_count,
                      const char4* lj_type_names = nullptr,
                      const std::vector<PairLJInteraction> &edits = {});
 
  template <typename T>
  void addCombination(const std::vector<T> &lja_in, const std::vector<T> &ljb_in,
                      const std::vector<char4> &lj_type_names = {},
                      const std::vector<PairLJInteraction> &edits = {});
 
  void addCombination(const AtomGraph *ag_secondary,
                      const std::vector<PairLJInteraction> &edits = {});
 
  void addCombination(const AtomGraph &ag_secondary,
                      const std::vector<PairLJInteraction> &edits = {});
  
  int getAtomTypeUnionSize();

  
private:

  int set_count;                             

  VdwCombiningRule default_rule;
  
  VdwCombiningRule primary_topology_rule;

  int primary_atom_type_count;
  
  std::vector<int> secondary_atom_type_counts;

  std::vector<VdwCombiningRule> secondary_topology_rules;
  
  std::vector<VdwCombiningRule> set_rules;
  
  std::vector<std::vector<double>> set_lja;

  std::vector<std::vector<double>> set_ljb;

  std::vector<std::vector<PairLJInteraction>> set_edits;

  AtomGraph *primary_ag_pointer;

  std::vector<AtomGraph*> secondary_ag_pointers;

  void validateSetIndex(int index) const;
};
  
} // namespace topology
} // namespace stormm
 
#include "combograph_ljmodel.tpp"
 
#endif