molecule_format_enumerators.h

// -*-c++-*-
#ifndef STORMM_MOLECULE_FORMAT_ENUMERATORS_H
#define STORMM_MOLECULE_FORMAT_ENUMERATORS_H
 
#include "copyright.h"
#include "DataTypes/stormm_vector_types.h"
 
namespace stormm {
namespace structure {

enum class PdbAtomKind {
  ATOM,   
  HETATM  
};
  
enum class MdlMolVersion {
  V2000, V3000, UNKNOWN
};

enum class MolObjIndexKind {
  ATOM,    
  BOND,    
  OTHER    
};
  
enum class RadicalState {
  NONE, SINGLET, DOUBLET, TRIPLET
};
  
enum class MolObjChirality {
  ACHIRAL = 0, CHIRAL = 1
};

enum class HydrogenAssignment {
  VALENCE_SHELL = 0,      
  DO_NOT_HYDROGENATE = 1  
};
  
enum class MdlMolBondOrder {
  SINGLE = 1, DOUBLE = 2, TRIPLE = 3, AROMATIC = 4, SINGLE_OR_DOUBLE = 5,
  SINGLE_OR_AROMATIC = 6, DOUBLE_OR_AROMATIC = 7, ANY = 8
};

enum class MdlMolBondStereo {
  NOT_STEREO = 0, UP = 1, CIS_OR_TRANS = 3, EITHER = 4, DOWN = 6
};

enum class MolObjAtomStereo {
  NOT_STEREO = 0, ODD = 1, EVEN = 2, UNMARKED = 3
};

enum class MolObjRingState {
  EITHER = 0, RING = 1, CHAIN = 2
};

enum class MolObjReactionCenter {
  NON_CENTER = -1, UNMARKED = 0, CENTER = 1, UNREACTIVE = 2, BOND_MADE_OR_BROKEN = 4,
  CENTER_WITH_FORMATION = 5, BOND_ORDER_CHANGE = 8, CENTER_WITH_ORDER_CHANGE = 9,
  BOND_FORMATION_AND_ORDER_CHANGE = 12, CENTER_WITH_FORMATION_AND_ORDER_CHANGE = 13
};

enum class StereoRetention {
  NOT_APPLIED = 0, INVERTED = 1, RETAINED = 2
};

enum class MolObjPropField {
  INTEGER, CHAR4, REAL, STRING
};

enum class DataRequestKind {
  STATE_VARIABLE = 0,  
  ATOM_INFLUENCES,     
  TOPOLOGY_PARAMETER,  
  STRING,              
  ALL_KINDS            
};

enum class MdlMolDataItemKind {
  STATE_VARIABLE,      
  ATOM_INFLUENCES,     
  TOPOLOGY_PARAMETER,  
  STRING,              
  NATIVE,              
  NONE                 
};

enum class MdlMolPropertyKind {
  ATOM_ALIAS,             
  ATOM_VALUE,             
  GROUP_ABBREVIATION,     
  CHARGE,                 
  RADICAL,                
  ISOTOPE,                
  RING_BOND_COUNT,        
  SUBSTITUTION_COUNT,     
  UNSATURATED_COUNT,      
  LINK_ATOM,              
  ATOM_LIST,              
  ATTACHMENT_POINT,       
  ATTACHMENT_ORDER,       
  RGROUP_LABEL_LOCATION,  
  RGROUP_LOGIC,           
  SGROUP_TYPE,            
  SGROUP_SUBTYPE,         
  SGROUP_LABELS,          
  SGROUP_CONNECTIVITY,    
  SGROUP_EXPANSION,       
  SGROUP_ATOM_LIST,       
  SGROUP_BOND_LIST,       
  MG_PARENT_ATOM_LIST,    
  SGROUP_SUBSCRIPT,       
  SGROUP_CORRESPONDENCE,  
  SGROUP_DISPLAY_INFO,    
  SGROUP_BOND_VECTOR,     
  SGROUP_FIELD,           
  SGROUP_DISPLAY,         
  SGROUP_DATA,            
  SGROUP_HIERARCHY,       
  SGROUP_COMP_NUMBER,     
  SPATIAL_FEATURE,        
  PHANTOM_ATOM,           
  SGROUP_ATTACH_POINT,    
  SGROUP_CLASS,           
  LARGE_REGNO,            
  SGROUP_BRACKET_STYLE,   
  SKIP,                   
  NONE                    
};

enum class MolObjFeatureKind {
  PT_FD_2,          
  PT_FLEX_2,        
  PT_PN_NORMAL,     
  LN_BEST_FIT,      
  PN_BEST_FIT,      
  PN_PT_LN,         
  CENTROID,         
  LN_PN_NORMAL,     
  DISTANCE_PT_PT,   
  DISTANCE_PT_LN,   
  DISTANCE_PT_PN,   
  ANGLE_PT_PT_PT,   
  ANGLE_LN_LN,      
  ANGLE_PN_PN,      
  SPHERE_PT,        
  FIXED_ATOMS,      
  ATOM_CONSTRAINT,  
  PAIR_CONSTRAINT   
};

MdlMolPropertyKind translateMdlMolPropertyKind(char4 input);

std::string getEnumerationName(MdlMolVersion input);
std::string getEnumerationName(MolObjIndexKind input);
std::string getEnumerationName(RadicalState input);
std::string getEnumerationName(MolObjChirality input);
std::string getEnumerationName(HydrogenAssignment input);
std::string getEnumerationName(MdlMolBondOrder input);
std::string getEnumerationName(MdlMolBondStereo input);
std::string getEnumerationName(MolObjAtomStereo input);
std::string getEnumerationName(MolObjRingState input);
std::string getEnumerationName(MolObjReactionCenter input);
std::string getEnumerationName(StereoRetention input);
std::string getEnumerationName(MolObjPropField input);
std::string getEnumerationName(DataRequestKind input);
std::string getEnumerationName(MdlMolDataItemKind input);
std::string getEnumerationName(MdlMolPropertyKind input);
std::string getEnumerationName(MolObjFeatureKind input);
 
} // namespace structure
} // namespace stormm
 
#endif