mdlmol_request.h

// -*-c++-*-
#ifndef STORMM_MDLMOL_REQUEST_H
#define STORMM_MDLMOL_REQUEST_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "DataTypes/stormm_vector_types.h"
#include "Potential/energy_enumerators.h"
#include "molecule_format_enumerators.h"
 
namespace stormm {
namespace structure {
 
using energy::StateVariable;

class MdlMolDataRequest {
public:

  MdlMolDataRequest(const std::string &title_in = std::string(""),
                    const std::string &label_in = std::string(""));
 
  MdlMolDataRequest(const std::string &title_in, StateVariable energy_component_in,
                    const std::string &label_in);
 
  MdlMolDataRequest(DataRequestKind kind_in, const std::string &title_in,
                    const std::string &message_in, const std::string &label_in);
 
  MdlMolDataRequest(const std::string &title_in, StateVariable valence_kind_in,
                    const std::vector<char4> &atom_types_in, const std::string &label_in);

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

  DataRequestKind getKind() const;

  const std::string& getTitle() const;

  StateVariable getEnergyComponent() const;

  const std::string& getAtomMask() const;

  StateVariable getValenceParameter() const;

  const std::string& getMessage() const;

  const std::vector<char4>& getAtomTypes() const;

  const std::string& getSystemLabel() const;

  const std::string& getExternalRegistryNumber() const;

  bool placeMaccsFieldInHeader() const;

  bool placeInternalRegistryInHeader() const;

  int getMaccsFieldNumber() const;

  void setExternalRegistryNumber(const std::string &regno_in);

  void setMaccsFieldNumber(int maccs_in);

  void setInternalRegistryUsage(const std::string &input);
 
private:
  DataRequestKind kind;           
  std::string title;              
  StateVariable energy_component; 
  std::string atom_mask;          
  StateVariable valence_kind;     
  std::string message;            
  std::vector<char4> atom_types;  
  std::string system_label;       
 
  // The following information is intended to cover the breadth of the SD file format's data item
  // header lines.
  bool use_maccs_ii_number;       
  int maccs_ii_number;            
  bool use_internal_registry;     
  std::string external_regno;     

  void checkKind(DataRequestKind accepted_kind) const;
};
  
} // namespace structure
} // namespace stormm
 
#endif