OpenMD 3.0
Molecular Dynamics in the Open
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Public Types | Public Member Functions | Protected Attributes | List of all members
OpenMD::Restraint Class Reference
+ Inheritance diagram for OpenMD::Restraint:

Public Types

enum  {
  rtDisplacement = 1 , rtAbsoluteZ = 2 , rtTwist = 4 , rtSwingX = 8 ,
  rtSwingY = 16
}
 
using RealPair = std::pair<RealType, RealType>
 

Public Member Functions

void calcForce ()
 
void setReferenceStructure ()
 
RealType getUnscaledPotential ()
 
RealType getPotential ()
 
void setRestraintName (std::string name)
 
std::string getRestraintName ()
 
int getRestraintType ()
 Returns the restraint type

 
void setRestraintType (int restType)
 Sets the restraint type

 
void setScaleFactor (RealType sf)
 
void setDisplacementForceConstant (RealType kDisp)
 
void setAbsoluteForceConstant (RealType kAbs)
 
void setTwistForceConstant (RealType kTwist)
 
void setSwingXForceConstant (RealType kSwingX)
 
void setSwingYForceConstant (RealType kSwingY)
 
void setAbsolutePositionZ (RealType z0)
 
void setRestrainedTwistAngle (RealType twist0)
 
void setRestrainedSwingXAngle (RealType swingX0)
 
void setRestrainedSwingYAngle (RealType swingY0)
 
void setPrintRestraint (bool printRest)
 
RealType getDisplacementForceConstant ()
 
RealType getAbsoluteForceConstant ()
 
RealType getAbsolutePositionZ ()
 
RealType getTwistForceConstant ()
 
RealType getSwingXForceConstant ()
 
RealType getSwingYForceConstant ()
 
RealType getRestrainedTwistAngle ()
 
RealType getRestrainedSwingXAngle ()
 
RealType getRestrainedSwingYAngle ()
 
std::map< int, RealPair > getRestraintInfo ()
 
bool getPrintRestraint ()
 

Protected Attributes

RealType scaleFactor_
 
RealType kDisp_
 
RealType kAbs_
 
RealType kTwist_
 
RealType kSwingX_
 
RealType kSwingY_
 
RealType pot_
 
RealType twist0_
 
RealType swingX0_
 
RealType swingY0_
 
RealType posZ0_
 
bool printRest_
 
int restType_
 
std::string restName_
 
std::map< int, RealPair > restInfo_
 

Detailed Description

Definition at line 64 of file Restraint.hpp.

Member Typedef Documentation

◆ RealPair

using OpenMD::Restraint::RealPair = std::pair<RealType, RealType>

Definition at line 74 of file Restraint.hpp.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Definition at line 66 of file Restraint.hpp.

Constructor & Destructor Documentation

◆ Restraint()

OpenMD::Restraint::Restraint ( )
inline

Definition at line 76 of file Restraint.hpp.

◆ ~Restraint()

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

Definition at line 80 of file Restraint.hpp.

Member Function Documentation

◆ calcForce()

void OpenMD::Restraint::calcForce ( )
inline

Definition at line 84 of file Restraint.hpp.

◆ getAbsoluteForceConstant()

RealType OpenMD::Restraint::getAbsoluteForceConstant ( )
inline

Definition at line 161 of file Restraint.hpp.

◆ getAbsolutePositionZ()

RealType OpenMD::Restraint::getAbsolutePositionZ ( )
inline

Definition at line 162 of file Restraint.hpp.

◆ getDisplacementForceConstant()

RealType OpenMD::Restraint::getDisplacementForceConstant ( )
inline

Definition at line 160 of file Restraint.hpp.

◆ getPotential()

RealType OpenMD::Restraint::getPotential ( )
inline

Definition at line 88 of file Restraint.hpp.

◆ getPrintRestraint()

bool OpenMD::Restraint::getPrintRestraint ( )
inline

Definition at line 170 of file Restraint.hpp.

◆ getRestrainedSwingXAngle()

RealType OpenMD::Restraint::getRestrainedSwingXAngle ( )
inline

Definition at line 167 of file Restraint.hpp.

◆ getRestrainedSwingYAngle()

RealType OpenMD::Restraint::getRestrainedSwingYAngle ( )
inline

Definition at line 168 of file Restraint.hpp.

◆ getRestrainedTwistAngle()

RealType OpenMD::Restraint::getRestrainedTwistAngle ( )
inline

Definition at line 166 of file Restraint.hpp.

◆ getRestraintInfo()

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

Definition at line 169 of file Restraint.hpp.

◆ getRestraintName()

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

Definition at line 91 of file Restraint.hpp.

◆ getRestraintType()

int OpenMD::Restraint::getRestraintType ( )
inline

Returns the restraint type

Definition at line 94 of file Restraint.hpp.

◆ getSwingXForceConstant()

RealType OpenMD::Restraint::getSwingXForceConstant ( )
inline

Definition at line 164 of file Restraint.hpp.

◆ getSwingYForceConstant()

RealType OpenMD::Restraint::getSwingYForceConstant ( )
inline

Definition at line 165 of file Restraint.hpp.

◆ getTwistForceConstant()

RealType OpenMD::Restraint::getTwistForceConstant ( )
inline

Definition at line 163 of file Restraint.hpp.

◆ getUnscaledPotential()

RealType OpenMD::Restraint::getUnscaledPotential ( )
inline

Definition at line 87 of file Restraint.hpp.

◆ setAbsoluteForceConstant()

void OpenMD::Restraint::setAbsoluteForceConstant ( RealType kAbs)
inline

Definition at line 106 of file Restraint.hpp.

◆ setAbsolutePositionZ()

void OpenMD::Restraint::setAbsolutePositionZ ( RealType z0)
inline

Definition at line 130 of file Restraint.hpp.

◆ setDisplacementForceConstant()

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

Definition at line 100 of file Restraint.hpp.

◆ setPrintRestraint()

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

Definition at line 158 of file Restraint.hpp.

◆ setReferenceStructure()

void OpenMD::Restraint::setReferenceStructure ( )
inline

Definition at line 85 of file Restraint.hpp.

◆ setRestrainedSwingXAngle()

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

Definition at line 146 of file Restraint.hpp.

◆ setRestrainedSwingYAngle()

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

Definition at line 152 of file Restraint.hpp.

◆ setRestrainedTwistAngle()

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

Definition at line 140 of file Restraint.hpp.

◆ setRestraintName()

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

Definition at line 90 of file Restraint.hpp.

◆ setRestraintType()

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

Sets the restraint type

Definition at line 96 of file Restraint.hpp.

◆ setScaleFactor()

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

Definition at line 98 of file Restraint.hpp.

◆ setSwingXForceConstant()

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

Definition at line 118 of file Restraint.hpp.

◆ setSwingYForceConstant()

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

Definition at line 124 of file Restraint.hpp.

◆ setTwistForceConstant()

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

Definition at line 112 of file Restraint.hpp.

Member Data Documentation

◆ kAbs_

RealType OpenMD::Restraint::kAbs_
protected

Definition at line 175 of file Restraint.hpp.

◆ kDisp_

RealType OpenMD::Restraint::kDisp_
protected

Definition at line 174 of file Restraint.hpp.

◆ kSwingX_

RealType OpenMD::Restraint::kSwingX_
protected

Definition at line 177 of file Restraint.hpp.

◆ kSwingY_

RealType OpenMD::Restraint::kSwingY_
protected

Definition at line 178 of file Restraint.hpp.

◆ kTwist_

RealType OpenMD::Restraint::kTwist_
protected

Definition at line 176 of file Restraint.hpp.

◆ posZ0_

RealType OpenMD::Restraint::posZ0_
protected

Definition at line 183 of file Restraint.hpp.

◆ pot_

RealType OpenMD::Restraint::pot_
protected

Definition at line 179 of file Restraint.hpp.

◆ printRest_

bool OpenMD::Restraint::printRest_
protected

Definition at line 184 of file Restraint.hpp.

◆ restInfo_

std::map<int, RealPair> OpenMD::Restraint::restInfo_
protected

Definition at line 188 of file Restraint.hpp.

◆ restName_

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

Definition at line 187 of file Restraint.hpp.

◆ restType_

int OpenMD::Restraint::restType_
protected

Definition at line 186 of file Restraint.hpp.

◆ scaleFactor_

RealType OpenMD::Restraint::scaleFactor_
protected

Definition at line 173 of file Restraint.hpp.

◆ swingX0_

RealType OpenMD::Restraint::swingX0_
protected

Definition at line 181 of file Restraint.hpp.

◆ swingY0_

RealType OpenMD::Restraint::swingY0_
protected

Definition at line 182 of file Restraint.hpp.

◆ twist0_

RealType OpenMD::Restraint::twist0_
protected

Definition at line 180 of file Restraint.hpp.

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