atomgraph_enumerators.h

// -*-c++-*-
#ifndef STORMM_ATOMGRAPH_ENUMERATORS_H
#define STORMM_ATOMGRAPH_ENUMERATORS_H
 
#include "copyright.h"
#include "Constants/behavior.h"
#include "Parsing/citation.h"
 
namespace stormm {
namespace topology {
 
using constants::CaseSensitivity;
using constants::ExceptionResponse;
using parse::Citation;

enum class TopologyKind {
  AMBER,    
  CHARMM,   
  GROMACS,  
  OPENMM,   
  UNKNOWN   
};

enum class TopologyDescriptor {
  ATOM_COUNT = 0, ATOM_TYPE_COUNT, BONDS_WITH_HYDROGEN, BONDS_WITHOUT_HYDROGEN,
  ANGLES_WITH_HYDROGEN, ANGLES_WITHOUT_HYDROGEN, DIHEDRALS_WITH_HYDROGEN,
  DIHEDRALS_WITHOUT_HYDROGEN, NHPARM_UNUSED, ADDLES_CREATED, TOTAL_EXCLUDED_ATOMS,
  RESIDUE_COUNT, NBONA_UNUSED, NTHETA_UNUSED, NPHIA_UNUSED, BOND_TYPE_COUNT,
  ANGLE_TYPE_COUNT, DIHEDRAL_TYPE_COUNT, NATYP_UNUSED, NPHB_UNUSED, PERTURBATION,
  BOND_PERTURBATIONS, ANGLE_PERTURBATIONS, DIHEDRAL_PERTURBATIONS, BONDS_IN_PERTURBED_GROUP,
  ANGLES_IN_PERTURBED_GROUP, DIHEDRALS_IN_PERTURBED_GROUP, BOX_TYPE_INDEX,
  ATOM_COUNT_LARGEST_RESIDUE, CAP, EXTRA_POINT_COUNT, PIMD_SLICE_COUNT, N_VALUES
};

enum class SanderDescriptor {
  NATOM = 0, NTYPES, NBONH, MBONA, NTHETH, MTHETA, NPHIH, MPHIA, NHPARM,
  NPARM, NNB, NRES, NBONA, NTHETA, NPHIA, NUMBND, NUMANG, NPTRA, NATYP, NPHB, IFPERT,
  NBPER, NGPER, NDPER, MBPER, MGPER, MDPER, IFBOX, NMXRS, IFCAP, NUMEXTRA, NCOPY, N_VALUES
};

enum class UnitCellType {
  NONE = 0, ORTHORHOMBIC, TRICLINIC
};

enum class MoleculeKind {
  BIOPOLYMER,       
  SMALL_ORGANIC,    
  LARGE_ORGANIC,    
  ORGANIC_POLYMER,  
  MINERAL,          
  POLYATOMIC_ION,   
  MONATOMIC_ION,    
  WATER,            
  OTHER             
};

enum class MoleculeOrdering {
  RETAIN_ORDER,  
  WATER_LAST,    
  REORDER_ALL    
};
  
enum class MobilitySetting {
  OFF, ON, TOGGLE
};

enum class PerturbationSetting {
  OFF, ON
};

enum class SolventCapSetting {
  OFF, ON
};

enum class PolarizationSetting {
  OFF, ON
};

enum class TopologyRequirement {
  OPTIONAL, ESSENTIAL
};

enum class MassForm {
  ORDINARY, INVERSE
};

enum class ConstraintStatus : char {
  FREE, CONSTRAINED
};
enum class HydrogenContent : char {
  NO_HYDROGEN, HAS_HYDROGEN
};
enum class ForceFieldFamily : char {
  BASIC, AMBER, CHARMM, OPENMM
};
enum class TorsionKind : char {
  PROPER, PROPER_NO_14, IMPROPER, IMPROPER_NO_14
};

enum class ImplicitSolventModel {
  NONE,       
  HCT_GB,     
  OBC_GB,     
  OBC_GB_II,  
  NECK_GB,    
  NECK_GB_II, 
};

enum class AtomicRadiusSet {
  NONE, BONDI, AMBER6, MBONDI, MBONDI2, MBONDI3, PARSE
};

enum class WaterModel {
 
  // Default and fallback states
  NONE,           
  UNKNOWN,        
  CHIMERA,        
  MULTIPLE,       
  MULTI_CHIMERA,  
 
  // Three-site, rigid water models
  OPC3,           
  SPC,            
  SPC_E,          
  SPC_EB,         
  SPC_HW,         
  TIP3P,          
  TIP3P_EW,       
  TIP3P_CHARMM,   
 
  // Three-site flexible water models
  SPC_FW,         
  TIP3P_FW,       
 
  // Four-site, rigid water models
  OPC,            
  TIP4P,          
  TIP4P_EW,       
  TIP4P_2005,     
  TIP4P_ICE,      
  TIP4P_EPS,      
  TIP4P_D,        
 
  // Four-site, flexible water models
  TIP4P_2005F,    
 
  // Five-site, rigid water models
  TIP5P,          
  TIP5P_EW,       
  TIP5P_2018,     
};

enum class VirtualSiteKind {
  FLEX_2 = 0, 
  FIXED_2,    
  FLEX_3,     
  FIXED_3,    
  FAD_3,      
  OUT_3,      
  FIXED_4,    
  NONE        
};
  
std::string getEnumerationName(TopologyKind input); 
std::string getEnumerationName(UnitCellType input); 
std::string getEnumerationName(MoleculeKind input); 
std::string getEnumerationName(MobilitySetting input);
std::string getEnumerationName(PerturbationSetting input);
std::string getEnumerationName(SolventCapSetting input);
std::string getEnumerationName(PolarizationSetting input);
std::string getEnumerationName(TopologyRequirement input);
std::string getEnumerationName(MassForm input);
std::string getEnumerationName(ConstraintStatus input);
std::string getEnumerationName(HydrogenContent input);
std::string getEnumerationName(ForceFieldFamily input);
std::string getEnumerationName(TorsionKind input);
std::string getEnumerationName(ImplicitSolventModel input);
std::string getEnumerationName(AtomicRadiusSet input);
std::string getEnumerationName(WaterModel input);
std::string getEnumerationName(VirtualSiteKind input);

ImplicitSolventModel
translateImplicitSolventModel(int igb_val, ExceptionResponse policy = ExceptionResponse::DIE);

AtomicRadiusSet translateAtomicRadiusSet(const std::string &pb_radii_in,
                                         ExceptionResponse policy = ExceptionResponse::DIE);

Citation getWaterModelCitation(WaterModel wm);
  
} // namespace topology
} // namespace stormm
 
#endif