mdlmol_atomlist.h

// -*-c++-*-
#ifndef STORMM_MOLOBJ_ATOMLIST_H
#define STORMM_MOLOBJ_ATOMLIST_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "Parsing/textfile.h"
 
namespace stormm {
namespace structure {
 
using parse::TextFile;

class MdlMolAtomList {
public:

  MdlMolAtomList(const std::vector<int> &atomic_numbers_in = {}, bool exclusions_in = false,
                 int atom_attachment_in = 0);
 
  MdlMolAtomList(const TextFile &tf, int line_number, const std::string &title = std::string(""));

  MdlMolAtomList(const MdlMolAtomList &original) = default;
  MdlMolAtomList(MdlMolAtomList &&original) = default;
  MdlMolAtomList& operator=(const MdlMolAtomList &other) = default;
  MdlMolAtomList& operator=(MdlMolAtomList &&other) = default;

  int getEntryCount() const;

  int getEntry(int index) const;

  bool applyToExclusions() const;

  char getExclusionCode() const;

  int getAttachmentPoint() const;
  
private:
  int entry_count;                  
  std::vector<int> atomic_numbers;  
  bool exclusions;                  
  int atom_attachment;              
};
 
} // namespace structure
} // namespace stormm
 
#endif