trajectory_enumerators.h

// -*-c++-*-
#ifndef STORMM_TRAJECTORY_ENUMERATORS_H
#define STORMM_TRAJECTORY_ENUMERATORS_H
 
#include <string>
#include "copyright.h"
 
namespace stormm {
namespace trajectory {

enum class CoordinateFileKind {
  AMBER_CRD,         
  AMBER_INPCRD,      
  AMBER_ASCII_RST,   
  AMBER_NETCDF,      
  AMBER_NETCDF_RST,  
  SDF,               
  PDB,               
  UNKNOWN            
};

enum class AncdfVariable {
  NCFRAME,         
  NCSPATIAL,       
  NCATOM,          
  NCCELL_SPATIAL,  
  NCCELL_LENGTHS,  
  NCCELL_ANGULAR,  
  NCCELL_ANGLES,   
  NCCOORDS,        
  NCVELO,          
  NCTEMPERATURE,   
  NCTIME,          
  NCLABEL          
};

enum class TrajectoryKind {
  POSITIONS,   // Positions of particles
  VELOCITIES,  // Velocities of particles
  FORCES       // Total forces on all particles (the two force arrays are summed in cases where
               //   the forces are partitioned)
};

enum class CoordinateCycle {
  BLACK, 
  WHITE  
};

enum class CoordinateLineFormat {
  FIXED_COLUMN,
  FREE_FORMAT
};

enum class CoordinateFileRole {
  INITIATE,    
  TRAJECTORY,  
  CHECKPOINT   
};

enum class TrajectoryFusion {
  ON,   
  OFF,  
  AUTO  
};

enum class ThermostatKind {
  NONE,      
  ANDERSEN,  
  LANGEVIN,  
  BERENDSEN  
};

enum class ThermostatPartition {
  COMMON,   
  SYSTEMS,  
  ATOMS     
};

enum class EnforceExactTemperature {
  YES,  
  NO    
};

enum class IntegrationStage {
  VELOCITY_ADVANCE,     
  VELOCITY_CONSTRAINT,  
  POSITION_ADVANCE,     
  GEOMETRY_CONSTRAINT   
};

std::string getCoordinateFileKindDescription(const CoordinateFileKind cfkind);
  
std::string getEnumerationName(CoordinateFileKind cfkind);
std::string getEnumerationName(AncdfVariable key);
std::string getEnumerationName(TrajectoryKind input);
std::string getEnumerationName(CoordinateCycle orientation);
std::string getEnumerationName(CoordinateLineFormat input);
std::string getEnumerationName(CoordinateFileRole cpkind);
std::string getEnumerationName(TrajectoryFusion protocol);
std::string getEnumerationName(ThermostatKind input);
std::string getEnumerationName(ThermostatPartition input);
std::string getEnumerationName(EnforceExactTemperature input);
std::string getEnumerationName(IntegrationStage input);

CoordinateFileKind translateCoordinateFileKind(const std::string &name_in);

ThermostatKind translateThermostatKind(const std::string &input);
  
CoordinateCycle getNextCyclePosition(CoordinateCycle orientation);
  
 
} // namespace trajectory
} // namespace stormm
 
#endif