nml_solvent.h

// -*-c++-*-
#ifndef STORMM_NML_SOLVENT_H
#define STORMM_NML_SOLVENT_H
 
#include "copyright.h"
#include "Constants/behavior.h"
#include "Parsing/textfile.h"
#include "Topology/atomgraph_enumerators.h"
#include "input.h"
#include "namelist_emulator.h"
 
namespace stormm {
namespace namelist {
 
using constants::ExceptionResponse;
using parse::WrapTextSearch;
using topology::ImplicitSolventModel;
using topology::AtomicRadiusSet;

constexpr int default_solvent_igb = 0;
constexpr double default_solvent_rgbmax = 1000.0;
constexpr double default_solvent_intdiel = 1.0;
constexpr double default_solvent_extdiel = 78.5;
constexpr double default_solvent_saltcon = 0.0;
constexpr double default_surface_area_energy = 0.0;
constexpr char default_solvent_pbradii[] = "none";

class SolventControls {
public:

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

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

  ImplicitSolventModel getImplicitSolventModel() const;

  double getBornRadiiCutoff() const;

  double getInternalDielectric() const;

  double getExternalDielectric() const;

  double getSaltConcentration() const;

  AtomicRadiusSet getPBRadiiSet() const;

  double getSurfaceAreaScalingFactor() const;

  const NamelistEmulator& getTranscript() const;
  
  void setImplicitSolventModel(int ism_in);
  void setImplicitSolventModel(ImplicitSolventModel ism_in);

  void setBornRadiiCutoff(double rgbmax_in);

  void setInternalDielectric(double idiel_in);
  
  void setExternalDielectric(double ediel_in);

  void setSaltConcentration(double saltcon_in);

  void choosePBRadiiSet(const std::string &pbrad_in);
  void choosePBRadiiSet(AtomicRadiusSet pbrad_in);

  void setSurfaceAreaScalingFactor(double sa_scaling_in);
  
private:
  ExceptionResponse policy;       
  ImplicitSolventModel gb_style;  
  double born_radii_cutoff;       
  double internal_dielectric;     
  double external_dielectric;     
  double salt_concentration;      
  AtomicRadiusSet pb_radii;       
  double sa_scaling;              

  NamelistEmulator nml_transcript;
  
  void validateBornRadiiCutoff();

  void validateInternalDielectric();

  void validateExternalDielectric();

  void validateSaltConcentration();
};

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