nml_precision.h

// -*-c++-*-
#ifndef STORMM_NML_PRECISION_H
#define STORMM_NML_PRECISION_H
 
#include "copyright.h"
#include "Constants/behavior.h"
#include "Constants/fixed_precision.h"
#include "Parsing/textfile.h"
#include "input.h"
#include "namelist_emulator.h"
 
namespace stormm {
namespace namelist {
 
using constants::PrecisionModel;
using parse::WrapTextSearch;
using numerics::default_charge_mesh_scale_bits;
using numerics::default_energy_scale_bits;
using numerics::default_force_scale_bits;
using numerics::default_globalpos_scale_bits;
using numerics::default_localpos_scale_bits;
using numerics::default_velocity_scale_bits;

constexpr char default_precision_valence_method[]   = "single";
constexpr char default_precision_nonbonded_method[] = "single";
constexpr char default_precision_pme_method[]       = "single";
constexpr double default_precision_constraint_tol   = 1.0e-5;
constexpr double min_precision_constraint_tol       = 5.0e-9;

class PrecisionControls {
public:

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

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

  int getGlobalPosScalingBits() const;

  int getLocalPosScalingBits() const;

  int getVelocityScalingBits() const;

  int getForceScalingBits() const;

  int getEnergyScalingBits() const;

  int getChargeMeshScalingBits() const;

  double getBondConstraintTolerance() const;
  
  PrecisionModel getValenceMethod() const;

  PrecisionModel getNonbondedMethod() const;

  PrecisionModel getParticleMeshEwaldMethod() const;

  const NamelistEmulator& getTranscript() const;
  
  void setGlobalPosScalingBits(int bitval);

  void setLocalPosScalingBits(int bitval);

  void setVelocityScalingBits(int bitval);

  void setForceScalingBits(int bitval);
  
  void setEnergyScalingBits(int bitval);
  
  void setChargeMeshScalingBits(int bitval);

  void setBondConstraintTolerance(double tol);

  void setValenceMethod(PrecisionModel pmodel);

  void setNonbondedMethod(PrecisionModel pmodel);

  void setParticleMeshEwaldMethod(PrecisionModel pmodel);
 
private:
  ExceptionResponse policy;        
  int globalpos_scale_bits;        
  int localpos_scale_bits;         
  int velocity_scale_bits;         
  int force_scale_bits;            
  int energy_scale_bits;           
  int charge_mesh_scale_bits;      
  double bond_constraint_tol;      
  PrecisionModel valence_method;   
  PrecisionModel nonbonded_method; 
  PrecisionModel pme_method;       

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