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

#include <TorsionStamp.hpp>

Inheritance diagram for OpenMD::TorsionStamp:
OpenMD::DataHolder

Public Member Functions

 TorsionStamp ()
 
virtual ~TorsionStamp ()
 
int getMemberAt (int index)
 
int getNMembers ()
 
std::vector< int > getMembers ()
 
void setMembers (const std::vector< int > &members)
 
void setMembers (IntTuple4 tuple)
 
void overrideType (std::string type, std::vector< RealType > pars)
 
virtual void validate ()
 
bool hasOverride ()
 
std::string getOverrideType ()
 
std::vector< RealType > getOverridePars ()
 
- Public Member Functions inherited from OpenMD::DataHolder
 DataHolder ()
 
virtual ~DataHolder ()
 
template<class T >
void assign (const std::string &keyword, T val)
 

Private Member Functions

 DeclareParameter (GhostVectorSource, int)
 

Private Attributes

std::vector< int > members_
 
bool hasOverride_
 
std::string orType_
 
std::vector< RealType > orPars_
 

Additional Inherited Members

- Protected Types inherited from OpenMD::DataHolder
typedef std::map< std::string, ParameterBase * > ParamMap
 
- Protected Attributes inherited from OpenMD::DataHolder
ParamMap parameters_
 
std::set< std::string > deprecatedKeywords_
 

Detailed Description

Definition at line 48 of file TorsionStamp.hpp.

Constructor & Destructor Documentation

◆ TorsionStamp()

OpenMD::TorsionStamp::TorsionStamp ( )

Definition at line 49 of file TorsionStamp.cpp.

References DefineOptionalParameter.

◆ ~TorsionStamp()

OpenMD::TorsionStamp::~TorsionStamp ( )
virtual

Definition at line 53 of file TorsionStamp.cpp.

Member Function Documentation

◆ DeclareParameter()

OpenMD::TorsionStamp::DeclareParameter ( GhostVectorSource  ,
int   
)
private

◆ getMemberAt()

int OpenMD::TorsionStamp::getMemberAt ( int  index)
inline

Definition at line 55 of file TorsionStamp.hpp.

References members_.

◆ getMembers()

std::vector<int> OpenMD::TorsionStamp::getMembers ( )
inline

◆ getNMembers()

int OpenMD::TorsionStamp::getNMembers ( )
inline

Definition at line 56 of file TorsionStamp.hpp.

References members_.

◆ getOverridePars()

std::vector<RealType> OpenMD::TorsionStamp::getOverridePars ( )
inline

Definition at line 85 of file TorsionStamp.hpp.

References orPars_.

Referenced by OpenMD::MoleculeCreator::createTorsion().

◆ getOverrideType()

std::string OpenMD::TorsionStamp::getOverrideType ( )
inline

Definition at line 81 of file TorsionStamp.hpp.

References orType_.

Referenced by OpenMD::MoleculeCreator::createTorsion().

◆ hasOverride()

bool OpenMD::TorsionStamp::hasOverride ( )
inline

Definition at line 80 of file TorsionStamp.hpp.

References hasOverride_.

Referenced by OpenMD::MoleculeCreator::createTorsion().

◆ overrideType()

void OpenMD::TorsionStamp::overrideType ( std::string  type,
std::vector< RealType >  pars 
)
inline

Definition at line 74 of file TorsionStamp.hpp.

References hasOverride_, orPars_, orType_, and validate().

Referenced by MDTreeParser::torsionstatement().

◆ setMembers() [1/2]

void OpenMD::TorsionStamp::setMembers ( const std::vector< int > &  members)
inline

◆ setMembers() [2/2]

◆ validate()

void OpenMD::TorsionStamp::validate ( )
virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 56 of file TorsionStamp.cpp.

References CheckParameter, OpenMD::isNonNegative(), and OpenMD::DataHolder::validate().

Referenced by overrideType().

Member Data Documentation

◆ hasOverride_

bool OpenMD::TorsionStamp::hasOverride_
private

Definition at line 91 of file TorsionStamp.hpp.

Referenced by hasOverride(), and overrideType().

◆ members_

std::vector<int> OpenMD::TorsionStamp::members_
private

Definition at line 90 of file TorsionStamp.hpp.

Referenced by getMemberAt(), getMembers(), getNMembers(), and setMembers().

◆ orPars_

std::vector<RealType> OpenMD::TorsionStamp::orPars_
private

Definition at line 93 of file TorsionStamp.hpp.

Referenced by getOverridePars(), and overrideType().

◆ orType_

std::string OpenMD::TorsionStamp::orType_
private

Definition at line 92 of file TorsionStamp.hpp.

Referenced by getOverrideType(), and overrideType().


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