OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::TorsionTypeParser Class Reference

#include "types/TorsionTypeParser.hpp"

Public Member Functions

 TorsionTypeParser ()
 
void Trans180 ()
 
void Cis180 ()
 
TorsionTypeparseLine (const std::string &line)
 
TorsionTypeparseTypeAndPars (const std::string &type, std::vector< RealType > pars)
 

Private Types

enum  TorsionTypeEnum {
  ttGhostTorsion, ttCubic, ttQuartic, ttPolynomial,
  ttCharmm, ttOpls, ttTrappe, ttHarmonic,
  ttUnknown
}
 

Private Member Functions

TorsionTypeEnum getTorsionTypeEnum (const std::string &str)
 

Private Attributes

std::map< std::string, TorsionTypeEnumstringToEnumMap_
 
bool trans180_
 

Detailed Description

Definition at line 56 of file TorsionTypeParser.hpp.

Member Enumeration Documentation

◆ TorsionTypeEnum

Enumerator
ttGhostTorsion 
ttCubic 
ttQuartic 
ttPolynomial 
ttCharmm 
ttOpls 
ttTrappe 
ttHarmonic 
ttUnknown 

Definition at line 66 of file TorsionTypeParser.hpp.

Constructor & Destructor Documentation

◆ TorsionTypeParser()

OpenMD::TorsionTypeParser::TorsionTypeParser ( )

Member Function Documentation

◆ Cis180()

void OpenMD::TorsionTypeParser::Cis180 ( )
inline

◆ getTorsionTypeEnum()

TorsionTypeParser::TorsionTypeEnum OpenMD::TorsionTypeParser::getTorsionTypeEnum ( const std::string &  str)
private

Definition at line 273 of file TorsionTypeParser.cpp.

References stringToEnumMap_, and ttUnknown.

Referenced by parseLine().

◆ parseLine()

◆ parseTypeAndPars()

TorsionType * OpenMD::TorsionTypeParser::parseTypeAndPars ( const std::string &  type,
std::vector< RealType >  pars 
)

Definition at line 69 of file TorsionTypeParser.cpp.

References parseLine(), and OpenMD::to_string().

Referenced by Cis180(), and OpenMD::MoleculeCreator::createTorsion().

◆ Trans180()

void OpenMD::TorsionTypeParser::Trans180 ( )
inline

Definition at line 59 of file TorsionTypeParser.hpp.

References trans180_.

Referenced by OpenMD::TorsionTypesSectionParser::parseLine().

Member Data Documentation

◆ stringToEnumMap_

std::map<std::string, TorsionTypeEnum> OpenMD::TorsionTypeParser::stringToEnumMap_
private

Definition at line 80 of file TorsionTypeParser.hpp.

Referenced by getTorsionTypeEnum(), and TorsionTypeParser().

◆ trans180_

bool OpenMD::TorsionTypeParser::trans180_
private

Definition at line 81 of file TorsionTypeParser.hpp.

Referenced by Cis180(), parseLine(), and Trans180().


The documentation for this class was generated from the following files: