nml_ffmorph.h

// -*-c++-*-
#ifndef STORMM_NML_FFMORPH_H
#define STORMM_NML_FFMORPH_H
 
#include "copyright.h"
#include "Constants/behavior.h"
#include "ForceField/forcefield_element.h"
#include "ForceField/forcefield_enumerators.h"
#include "Parsing/textfile.h"
#include "input.h"
#include "namelist_emulator.h"
 
namespace stormm {
namespace namelist {
 
using modeling::ForceFieldElement;
using modeling::ParameterKind;
using parse::WrapTextSearch;

class FFMorphControls {
public:

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

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

  int getEditCount(ParameterKind kind) const;

  ForceFieldElement getModelEdit(ParameterKind kind, int index) const;

  const NamelistEmulator& getTranscript() const;
  
private:
  ExceptionResponse policy;       
  
  std::vector<ForceFieldElement> harmonic_bonds;

  std::vector<ForceFieldElement> harmonic_angles;

  std::vector<ForceFieldElement> cosine_dihedrals;

  std::vector<ForceFieldElement> urey_bradley_angles;  

  std::vector<ForceFieldElement> charmm_impropers;

  std::vector<ForceFieldElement> cmap_surfaces;

  std::vector<ForceFieldElement> attn14_scalings;

  std::vector<ForceFieldElement> charge_properties;

  std::vector<ForceFieldElement> van_der_waals_properties;

  std::vector<ForceFieldElement> virtual_sites;

  NamelistEmulator nml_transcript;
};

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