tripos_format.h

// -*-c++-*-
#ifndef STORMM_TRIPOS_FORMAT_H
#define STORMM_TRIPOS_FORMAT_H
 
#include <string>
#include "copyright.h"
#include "Topology/atomgraph.h"
 
namespace stormm {
namespace structure {
    
struct TriposMol {

  TriposMol();
  TriposMol(const std::string &filename);
  TriposMol(const char* filename);
  TriposMol(const AtomGraph &mol_in);
  
  // Getter functions for each member variable
  void getFileName();
  void getTitle();
  int getAtomCount();
  int getBondCount();
  int getSubstructureCount();
  int getFeatureCount();
  int getSetCount();
  TriposMoleculeKind getMoleculeKind();
  TriposChargeKind getChargeKind();
 
private:
  int atom_count;                
  int bond_count;                
  int substructure_count;        
  int feature_count;             
  int set_count;                 
  TriposMoleculeKind mol_kind;   
  TriposChargeKind charge_kind;  
};
 
} // namespace structure
} // namespace stormm
 
#endif