match_bonding_pattern.h

// -*-c++-*-
#ifndef STORMM_MATCH_BONDING_PATTERN_H
#define STORMM_MATCH_BONDING_PATTERN_H
 
#include <vector>
#include "copyright.h"
#include "DataTypes/common_types.h"
#include "Topology/atomgraph.h"
#include "chemistry_enumerators.h"
 
namespace stormm {
namespace chemistry {
 
using topology::AtomGraph;
  
bool matchBondingPattern(const AtomGraph *ag, const std::vector<double> &formal_charges,
                         const std::vector<double> &free_electrons,
                         const std::vector<ullint> &ring_inclusion,
                     const std::vector<ChiralOrientation> &chiralities, const int atom_a,
                         const int atom_b, std::vector<int> *a_idx_tree,
                         std::vector<int> *b_idx_tree, std::vector<int> *a_zn_tree,
                         std::vector<int> *b_zn_tree, std::vector<double> *a_fc_tree,
                         std::vector<double> *b_fc_tree, std::vector<double> *a_fe_tree,
                         std::vector<double> *b_fe_tree, std::vector<ullint> *a_ri_tree,
                         std::vector<ullint> *b_ri_tree,
                         std::vector<ChiralOrientation> *a_ch_tree,
                         std::vector<ChiralOrientation> *b_ch_tree,
                         std::vector<int> *a_coverage, std::vector<int> *b_coverage);
 
bool matchBondingPattern(const AtomGraph &ag, const std::vector<double> &formal_charges,
                         const std::vector<double> &free_electrons,
                         const std::vector<ullint> &ring_inclusion,
                         const std::vector<ChiralOrientation> &chiralities, const int atom_a,
                         const int atom_b, std::vector<int> *a_idx_tree,
                         std::vector<int> *b_idx_tree, std::vector<int> *a_zn_tree,
                         std::vector<int> *b_zn_tree, std::vector<double> *a_fc_tree,
                         std::vector<double> *b_fc_tree, std::vector<double> *a_fe_tree,
                         std::vector<double> *b_fe_tree, std::vector<ullint> *a_ri_tree,
                         std::vector<ullint> *b_ri_tree,
                         std::vector<ChiralOrientation> *a_ch_tree,
                         std::vector<ChiralOrientation> *b_ch_tree,
                         std::vector<int> *a_coverage, std::vector<int> *b_coverage);
 
bool matchBondingPattern(const AtomGraph *ag, const std::vector<double> &formal_charges,
                         const std::vector<double> &free_electrons,
                         const std::vector<ullint> &ring_inclusion,
                         const std::vector<ChiralOrientation> &chiralities, int atom_a,
                         int atom_b);
 
bool matchBondingPattern(const AtomGraph &ag, const std::vector<double> &formal_charges,
                         const std::vector<double> &free_electrons,
                         const std::vector<ullint> &ring_inclusion,
                         const std::vector<ChiralOrientation> &chiralities, int atom_a,
                         int atom_b);
 
} // namespace chemistry
} // namespace stormm
 
#endif