user_settings.h

// -*-c++-*-
#ifndef STORMM_USER_SETTINGS_H
#define STORMM_USER_SETTINGS_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "Constants/behavior.h"
#include "FileManagement/file_enumerators.h"
#include "Namelists/command_line_parser.h"
#include "Namelists/nml_dynamics.h"
#include "Namelists/nml_ffmorph.h"
#include "Namelists/nml_files.h"
#include "Namelists/nml_minimize.h"
#include "Namelists/nml_pppm.h"
#include "Namelists/nml_precision.h"
#include "Namelists/nml_random.h"
#include "Namelists/nml_receptor.h"
#include "Namelists/nml_remd.h"
#include "Namelists/nml_report.h"
#include "Namelists/nml_restraint.h"
#include "Namelists/nml_solvent.h"
#include "Parsing/textfile.h"
#include "Topology/atomgraph.h"
#include "Topology/atomgraph_enumerators.h"
#include "Trajectory/coordinateframe.h"
#include "Trajectory/trajectory_enumerators.h"
#include "nml_conformer.h"
 
namespace stormm {
namespace namelist {
 
using constants::ExceptionResponse;
using diskutil::PrintSituation;
using parse::TextFile;
using topology::AtomGraph;
using topology::ImplicitSolventModel;
using trajectory::CoordinateFrame;
using trajectory::CoordinateFileKind;

constexpr PrintSituation default_file_writing_directive = PrintSituation::OPEN_NEW;
  
constexpr char default_conformer_input_file[] = "cgen.in";
constexpr char default_ffrefine_input_file[] = "ffld.in";
  
struct UserSettings {

  UserSettings(const CommandLineParser &clip,
               const std::vector<std::string> &sys_reqs = { "-pe", "-ce" });

  UserSettings(const UserSettings &original) = default;
  UserSettings(UserSettings &&original) = default;
  UserSettings& operator=(const UserSettings &original) = default;
  UserSettings& operator=(UserSettings &&original) = default;
  
  ExceptionResponse getExceptionBehavior() const;

  const std::string& getInputFileName() const;

  bool getFilesPresence() const;

  bool getMinimizePresence() const;

  bool getSolventPresence() const;
  
  bool getRandomPresence() const;
  
  bool getPrecisionPresence() const;
  
  bool getConformerPresence() const;

  bool getPPPMPresence() const;

  bool getDynamicsPresence() const;

  bool getRemdPresence() const;
  
  bool getFFMorphPresence() const;
  
  bool getReportPresence() const;
  
  const FilesControls& getFilesNamelistInfo() const;
  
  const MinimizeControls& getMinimizeNamelistInfo() const;
  
  const SolventControls& getSolventNamelistInfo() const;
  
  const RandomControls& getRandomNamelistInfo() const;

  const PrecisionControls& getPrecisionNamelistInfo() const;

  const ConformerControls& getConformerNamelistInfo() const;

  const ReceptorControls& getReceptorNamelistInfo() const;

  const PPPMControls& getPPPMNamelistInfo() const;
  
  const DynamicsControls& getDynamicsNamelistInfo() const;

  const RemdControls& getRemdNamelistInfo() const;

  const FFMorphControls& getFFMorphNamelistInfo() const;

  const ReportControls& getReportNamelistInfo() const;
  
  const std::vector<RestraintControls>& getRestraintNamelistInfo() const;

  const RestraintControls& getRestraintNamelistInfo(int index) const;
    
  PrintSituation getPrintingPolicy() const;
 
private:
 
  ExceptionResponse policy;     
  PrintSituation print_policy;  
  bool has_files_nml;           
  bool has_minimize_nml;        
  bool has_solvent_nml;         
  bool has_random_nml;          
  bool has_precision_nml;       
  bool has_conformer_nml;       
  bool has_receptor_nml;        
  bool has_pppm_nml;            
  bool has_dynamics_nml;        
  bool has_remd_nml;            
  bool has_ffmorph_nml;         
  bool has_report_nml;          
  int restraint_nml_count;      
  
  std::string input_file;
 
  // Control parameters: these structs each encapsulate their own namelist from the input file.
  FilesControls file_io_input;      
  MinimizeControls line_min_input;  
  SolventControls solvent_input;    
  RandomControls prng_input;        
  PrecisionControls prec_input;     
  ConformerControls conf_input;     
  ReceptorControls receptor_input;  
  PPPMControls pppm_input;          
  DynamicsControls dyna_input;      
  RemdControls remd_input;          
  FFMorphControls ffmod_input;      
  ReportControls diagnostic_input;  
  
  std::vector<RestraintControls> rstr_inputs;
};
 
} // namespace namelist
} // namespace stormm
 
#endif