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

#include <ForceFieldOptions.hpp>

Inheritance diagram for OpenMD::ForceFieldOptions:
OpenMD::DataHolder

Public Member Functions

 ForceFieldOptions ()
 
 ForceFieldOptions (const ForceFieldOptions &)
 
ForceFieldOptionsoperator= (const ForceFieldOptions &)
 
void validateOptions ()
 
bool setData (const std::string &keyword, const std::string &value)
 
- Public Member Functions inherited from OpenMD::DataHolder
 DataHolder ()
 
virtual ~DataHolder ()
 
template<class T >
void assign (const std::string &keyword, T val)
 
virtual void validate ()
 

Private Types

typedef std::map< std::string, ParameterBase * > ParamMap
 

Private Member Functions

 DeclareParameter (Name, std::string)
 
 DeclareParameter (vdWtype, std::string)
 
 DeclareParameter (DistanceMixingRule, std::string)
 
 DeclareParameter (DistanceType, std::string)
 
 DeclareParameter (EnergyMixingRule, std::string)
 
 DeclareParameter (EnergyUnitScaling, RealType)
 
 DeclareParameter (MetallicEnergyUnitScaling, RealType)
 
 DeclareParameter (DistanceUnitScaling, RealType)
 
 DeclareParameter (AngleUnitScaling, RealType)
 
 DeclareParameter (TorsionAngleConvention, std::string)
 
 DeclareParameter (vdw12scale, RealType)
 
 DeclareParameter (vdw13scale, RealType)
 
 DeclareParameter (vdw14scale, RealType)
 
 DeclareParameter (BondForceConstantScaling, RealType)
 
 DeclareParameter (BendForceConstantScaling, RealType)
 
 DeclareParameter (electrostatic12scale, RealType)
 
 DeclareParameter (electrostatic13scale, RealType)
 
 DeclareParameter (electrostatic14scale, RealType)
 
 DeclareParameter (GayBerneMu, RealType)
 
 DeclareParameter (GayBerneNu, RealType)
 
 DeclareParameter (EAMMixingMethod, std::string)
 

Private Attributes

ParamMap parameters_
 

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 53 of file ForceFieldOptions.hpp.

Member Typedef Documentation

◆ ParamMap

typedef std::map<std::string, ParameterBase*> OpenMD::ForceFieldOptions::ParamMap
private

Definition at line 122 of file ForceFieldOptions.hpp.

Constructor & Destructor Documentation

◆ ForceFieldOptions() [1/2]

OpenMD::ForceFieldOptions::ForceFieldOptions ( )

◆ ForceFieldOptions() [2/2]

OpenMD::ForceFieldOptions::ForceFieldOptions ( const ForceFieldOptions )

Member Function Documentation

◆ DeclareParameter() [1/21]

OpenMD::ForceFieldOptions::DeclareParameter ( Name  ,
std::string   
)
private

◆ DeclareParameter() [2/21]

OpenMD::ForceFieldOptions::DeclareParameter ( vdWtype  ,
std::string   
)
private

◆ DeclareParameter() [3/21]

OpenMD::ForceFieldOptions::DeclareParameter ( DistanceMixingRule  ,
std::string   
)
private

◆ DeclareParameter() [4/21]

OpenMD::ForceFieldOptions::DeclareParameter ( DistanceType  ,
std::string   
)
private

◆ DeclareParameter() [5/21]

OpenMD::ForceFieldOptions::DeclareParameter ( EnergyMixingRule  ,
std::string   
)
private

◆ DeclareParameter() [6/21]

OpenMD::ForceFieldOptions::DeclareParameter ( EnergyUnitScaling  ,
RealType   
)
private

◆ DeclareParameter() [7/21]

OpenMD::ForceFieldOptions::DeclareParameter ( MetallicEnergyUnitScaling  ,
RealType   
)
private

◆ DeclareParameter() [8/21]

OpenMD::ForceFieldOptions::DeclareParameter ( DistanceUnitScaling  ,
RealType   
)
private

◆ DeclareParameter() [9/21]

OpenMD::ForceFieldOptions::DeclareParameter ( AngleUnitScaling  ,
RealType   
)
private

◆ DeclareParameter() [10/21]

OpenMD::ForceFieldOptions::DeclareParameter ( TorsionAngleConvention  ,
std::string   
)
private

◆ DeclareParameter() [11/21]

OpenMD::ForceFieldOptions::DeclareParameter ( vdw12scale  ,
RealType   
)
private

◆ DeclareParameter() [12/21]

OpenMD::ForceFieldOptions::DeclareParameter ( vdw13scale  ,
RealType   
)
private

◆ DeclareParameter() [13/21]

OpenMD::ForceFieldOptions::DeclareParameter ( vdw14scale  ,
RealType   
)
private

◆ DeclareParameter() [14/21]

OpenMD::ForceFieldOptions::DeclareParameter ( BondForceConstantScaling  ,
RealType   
)
private

◆ DeclareParameter() [15/21]

OpenMD::ForceFieldOptions::DeclareParameter ( BendForceConstantScaling  ,
RealType   
)
private

◆ DeclareParameter() [16/21]

OpenMD::ForceFieldOptions::DeclareParameter ( electrostatic12scale  ,
RealType   
)
private

◆ DeclareParameter() [17/21]

OpenMD::ForceFieldOptions::DeclareParameter ( electrostatic13scale  ,
RealType   
)
private

◆ DeclareParameter() [18/21]

OpenMD::ForceFieldOptions::DeclareParameter ( electrostatic14scale  ,
RealType   
)
private

◆ DeclareParameter() [19/21]

OpenMD::ForceFieldOptions::DeclareParameter ( GayBerneMu  ,
RealType   
)
private

◆ DeclareParameter() [20/21]

OpenMD::ForceFieldOptions::DeclareParameter ( GayBerneNu  ,
RealType   
)
private

◆ DeclareParameter() [21/21]

OpenMD::ForceFieldOptions::DeclareParameter ( EAMMixingMethod  ,
std::string   
)
private

◆ operator=()

ForceFieldOptions& OpenMD::ForceFieldOptions::operator= ( const ForceFieldOptions )

◆ setData()

bool OpenMD::ForceFieldOptions::setData ( const std::string &  keyword,
const std::string &  value 
)
inline

◆ validateOptions()

void OpenMD::ForceFieldOptions::validateOptions ( )
inline

Member Data Documentation

◆ parameters_

ParamMap OpenMD::ForceFieldOptions::parameters_
private

Definition at line 123 of file ForceFieldOptions.hpp.

Referenced by setData().


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