nml_receptor.h

// -*-c++-*-
#ifndef STORMM_NML_RECEPTOR_H
#define STORMM_NML_RECEPTOR_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "Constants/behavior.h"
#include "Constants/symbol_values.h"
#include "Parsing/textfile.h"
#include "Structure/structure_enumerators.h"
#include "namelist_element.h"
#include "namelist_emulator.h"
 
namespace stormm {
namespace namelist {
 
using constants::CartesianDimension;
using constants::ExceptionResponse;
using constants::UnitCellAxis;
using parse::TextFile;
using parse::WrapTextSearch;
using structure::BoundaryCondition;
using structure::GridDetail;
using structure::MeshPosition;
using structure::RMSDMethod;

constexpr char default_receptor_grid_alignment[] = "molecule";
constexpr char default_receptor_alignment_method[] = "align_mass";

class ReceptorControls {
public:
  
  ReceptorControls(ExceptionResponse policy_in = ExceptionResponse::DIE);
 
  ReceptorControls(const TextFile &tf, int *start_line, bool *found_nml,
                   ExceptionResponse policy_in = ExceptionResponse::DIE,
                   WrapTextSearch wrap = WrapTextSearch::NO);

  ReceptorControls(const ReceptorControls &original) = default;
  ReceptorControls(ReceptorControls &&original) = default;
  ReceptorControls& operator=(const ReceptorControls &original) = default;
  ReceptorControls& operator=(ReceptorControls &&original) = default;

  const std::string& getLabelGroup() const;

  const std::string& getAlignmentMask() const;

  RMSDMethod getAlignmentMethod() const;
  
  MeshPosition getMeshPosition() const;

  const NamelistEmulator& getTranscript() const;

  void setLabelGroup(const std::string &label_group_in);

  void setMeshPosition(const std::string &alignment_in);
  void setMeshPosition(MeshPosition alignment_in);
  
private:
  ExceptionResponse policy;   
  std::string label_group;    
  std::string align_mask;     
  std::string align_method;   
  std::string mesh_position;  

  NamelistEmulator nml_transcript;
};

NamelistEmulator receptorInput(const TextFile &tf, int *start_line, bool *found,
                               ExceptionResponse policy = ExceptionResponse::DIE,
                               WrapTextSearch wrap = WrapTextSearch::NO);
 
} // namespace namelist
} // namespace stormm
 
#endif