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

#include <Restraint.hpp>

Inheritance diagram for OpenMD::Restraint:
OpenMD::MolecularRestraint OpenMD::ObjectRestraint

Public Types

enum  { rtDisplacement = 1, rtTwist = 2, rtSwingX = 4, rtSwingY = 8 }
 
typedef std::pair< RealType, RealType > RealPair
 

Public Member Functions

 Restraint ()
 
virtual ~Restraint ()
 
void calcForce ()
 
void setReferenceStructure ()
 
RealType getUnscaledPotential ()
 
RealType getPotential ()
 
void setRestraintName (std::string name)
 
std::string getRestraintName ()
 
int getRestraintType ()
 
void setRestraintType (int restType)
 
void setScaleFactor (RealType sf)
 
void setDisplacementForceConstant (RealType kDisp)
 
void setTwistForceConstant (RealType kTwist)
 
void setSwingXForceConstant (RealType kSwingX)
 
void setSwingYForceConstant (RealType kSwingY)
 
void setRestrainedTwistAngle (RealType twist0)
 
void setRestrainedSwingXAngle (RealType swingX0)
 
void setRestrainedSwingYAngle (RealType swingY0)
 
void setPrintRestraint (bool printRest)
 
RealType getDisplacementForceConstant ()
 
RealType getTwistForceConstant ()
 
RealType getSwingXForceConstant ()
 
RealType getSwingYForceConstant ()
 
RealType getRestrainedTwistAngle ()
 
RealType getRestrainedSwingXAngle ()
 
RealType getRestrainedSwingYAngle ()
 
std::map< int, RealPairgetRestraintInfo ()
 
bool getPrintRestraint ()
 

Protected Attributes

RealType scaleFactor_
 
RealType kDisp_
 
RealType kTwist_
 
RealType kSwingX_
 
RealType kSwingY_
 
RealType pot_
 
RealType twist0_
 
RealType swingX0_
 
RealType swingY0_
 
bool printRest_
 
int restType_
 
std::string restName_
 
std::map< int, RealPairrestInfo_
 

Detailed Description

Definition at line 60 of file Restraint.hpp.

Member Typedef Documentation

◆ RealPair

typedef std::pair<RealType, RealType> OpenMD::Restraint::RealPair

Definition at line 70 of file Restraint.hpp.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum
Enumerator
rtDisplacement 
rtTwist 
rtSwingX 
rtSwingY 

Definition at line 63 of file Restraint.hpp.

Constructor & Destructor Documentation

◆ Restraint()

OpenMD::Restraint::Restraint ( )
inline

Definition at line 72 of file Restraint.hpp.

◆ ~Restraint()

virtual OpenMD::Restraint::~Restraint ( )
inlinevirtual

Definition at line 76 of file Restraint.hpp.

Member Function Documentation

◆ calcForce()

void OpenMD::Restraint::calcForce ( )
inline

◆ getDisplacementForceConstant()

RealType OpenMD::Restraint::getDisplacementForceConstant ( )
inline

Definition at line 146 of file Restraint.hpp.

References kDisp_.

◆ getPotential()

RealType OpenMD::Restraint::getPotential ( )
inline

Definition at line 84 of file Restraint.hpp.

References pot_, and scaleFactor_.

◆ getPrintRestraint()

bool OpenMD::Restraint::getPrintRestraint ( )
inline

Definition at line 154 of file Restraint.hpp.

References printRest_.

Referenced by OpenMD::RestraintForceManager::doRestraints().

◆ getRestrainedSwingXAngle()

RealType OpenMD::Restraint::getRestrainedSwingXAngle ( )
inline

Definition at line 151 of file Restraint.hpp.

References swingX0_.

◆ getRestrainedSwingYAngle()

RealType OpenMD::Restraint::getRestrainedSwingYAngle ( )
inline

Definition at line 152 of file Restraint.hpp.

References swingY0_.

◆ getRestrainedTwistAngle()

RealType OpenMD::Restraint::getRestrainedTwistAngle ( )
inline

Definition at line 150 of file Restraint.hpp.

References twist0_.

◆ getRestraintInfo()

std::map<int, RealPair> OpenMD::Restraint::getRestraintInfo ( )
inline

Definition at line 153 of file Restraint.hpp.

References restInfo_.

Referenced by OpenMD::RestraintForceManager::doRestraints().

◆ getRestraintName()

std::string OpenMD::Restraint::getRestraintName ( )
inline

Definition at line 87 of file Restraint.hpp.

References restName_.

◆ getRestraintType()

int OpenMD::Restraint::getRestraintType ( )
inline

Returns the restraint type

Definition at line 90 of file Restraint.hpp.

References restType_.

◆ getSwingXForceConstant()

RealType OpenMD::Restraint::getSwingXForceConstant ( )
inline

Definition at line 148 of file Restraint.hpp.

References kSwingX_.

◆ getSwingYForceConstant()

RealType OpenMD::Restraint::getSwingYForceConstant ( )
inline

Definition at line 149 of file Restraint.hpp.

References kSwingY_.

◆ getTwistForceConstant()

RealType OpenMD::Restraint::getTwistForceConstant ( )
inline

Definition at line 147 of file Restraint.hpp.

References kTwist_.

◆ getUnscaledPotential()

RealType OpenMD::Restraint::getUnscaledPotential ( )
inline

Definition at line 83 of file Restraint.hpp.

References pot_.

Referenced by OpenMD::RestraintForceManager::doRestraints().

◆ setDisplacementForceConstant()

void OpenMD::Restraint::setDisplacementForceConstant ( RealType  kDisp)
inline

◆ setPrintRestraint()

void OpenMD::Restraint::setPrintRestraint ( bool  printRest)
inline

Definition at line 142 of file Restraint.hpp.

References printRest_.

Referenced by OpenMD::RestraintForceManager::RestraintForceManager().

◆ setReferenceStructure()

void OpenMD::Restraint::setReferenceStructure ( )
inline

Definition at line 81 of file Restraint.hpp.

◆ setRestrainedSwingXAngle()

void OpenMD::Restraint::setRestrainedSwingXAngle ( RealType  swingX0)
inline

◆ setRestrainedSwingYAngle()

void OpenMD::Restraint::setRestrainedSwingYAngle ( RealType  swingY0)
inline

◆ setRestrainedTwistAngle()

void OpenMD::Restraint::setRestrainedTwistAngle ( RealType  twist0)
inline

◆ setRestraintName()

void OpenMD::Restraint::setRestraintName ( std::string  name)
inline

Definition at line 86 of file Restraint.hpp.

References restName_.

Referenced by OpenMD::RestraintForceManager::RestraintForceManager().

◆ setRestraintType()

void OpenMD::Restraint::setRestraintType ( int  restType)
inline

Sets the restraint type

Definition at line 92 of file Restraint.hpp.

References restType_.

◆ setScaleFactor()

void OpenMD::Restraint::setScaleFactor ( RealType  sf)
inline

Definition at line 94 of file Restraint.hpp.

References scaleFactor_.

Referenced by OpenMD::RestraintForceManager::doRestraints().

◆ setSwingXForceConstant()

void OpenMD::Restraint::setSwingXForceConstant ( RealType  kSwingX)
inline

◆ setSwingYForceConstant()

void OpenMD::Restraint::setSwingYForceConstant ( RealType  kSwingY)
inline

◆ setTwistForceConstant()

void OpenMD::Restraint::setTwistForceConstant ( RealType  kTwist)
inline

Member Data Documentation

◆ kDisp_

RealType OpenMD::Restraint::kDisp_
protected

◆ kSwingX_

RealType OpenMD::Restraint::kSwingX_
protected

◆ kSwingY_

RealType OpenMD::Restraint::kSwingY_
protected

◆ kTwist_

RealType OpenMD::Restraint::kTwist_
protected

◆ pot_

RealType OpenMD::Restraint::pot_
protected

◆ printRest_

◆ restInfo_

◆ restName_

std::string OpenMD::Restraint::restName_
protected

Definition at line 170 of file Restraint.hpp.

Referenced by getRestraintName(), and setRestraintName().

◆ restType_

◆ scaleFactor_

RealType OpenMD::Restraint::scaleFactor_
protected

◆ swingX0_

RealType OpenMD::Restraint::swingX0_
protected

◆ swingY0_

RealType OpenMD::Restraint::swingY0_
protected

◆ twist0_

RealType OpenMD::Restraint::twist0_
protected

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