OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::Restraint Class Reference
Inheritance diagram for OpenMD::Restraint:

Public Types

enum  {
  rtDisplacement = 1 , rtDisplacementX = 2 , rtDisplacementY = 4 , rtDisplacementZ = 8 ,
  rtAbsoluteZ = 16 , rtTwist = 32 , rtSwingX = 64 , rtSwingY = 128
}
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 setDisplacementXForceConstant (RealType kDisp)
void setDisplacementYForceConstant (RealType kDisp)
void setDisplacementZForceConstant (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 getDisplacementXForceConstant ()
RealType getDisplacementYForceConstant ()
RealType getDisplacementZForceConstant ()
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 kDispX_
RealType kDispY_
RealType kDispZ_
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 67 of file Restraint.hpp.

Member Typedef Documentation

◆ RealPair

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

Definition at line 80 of file Restraint.hpp.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Definition at line 69 of file Restraint.hpp.

Constructor & Destructor Documentation

◆ Restraint()

OpenMD::Restraint::Restraint ( )
inline

Definition at line 82 of file Restraint.hpp.

◆ ~Restraint()

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

Definition at line 86 of file Restraint.hpp.

Member Function Documentation

◆ calcForce()

void OpenMD::Restraint::calcForce ( )
inline

Definition at line 90 of file Restraint.hpp.

◆ getAbsoluteForceConstant()

RealType OpenMD::Restraint::getAbsoluteForceConstant ( )
inline

Definition at line 186 of file Restraint.hpp.

◆ getAbsolutePositionZ()

RealType OpenMD::Restraint::getAbsolutePositionZ ( )
inline

Definition at line 187 of file Restraint.hpp.

◆ getDisplacementForceConstant()

RealType OpenMD::Restraint::getDisplacementForceConstant ( )
inline

Definition at line 182 of file Restraint.hpp.

◆ getDisplacementXForceConstant()

RealType OpenMD::Restraint::getDisplacementXForceConstant ( )
inline

Definition at line 183 of file Restraint.hpp.

◆ getDisplacementYForceConstant()

RealType OpenMD::Restraint::getDisplacementYForceConstant ( )
inline

Definition at line 184 of file Restraint.hpp.

◆ getDisplacementZForceConstant()

RealType OpenMD::Restraint::getDisplacementZForceConstant ( )
inline

Definition at line 185 of file Restraint.hpp.

◆ getPotential()

RealType OpenMD::Restraint::getPotential ( )
inline

Definition at line 94 of file Restraint.hpp.

◆ getPrintRestraint()

bool OpenMD::Restraint::getPrintRestraint ( )
inline

Definition at line 195 of file Restraint.hpp.

◆ getRestrainedSwingXAngle()

RealType OpenMD::Restraint::getRestrainedSwingXAngle ( )
inline

Definition at line 192 of file Restraint.hpp.

◆ getRestrainedSwingYAngle()

RealType OpenMD::Restraint::getRestrainedSwingYAngle ( )
inline

Definition at line 193 of file Restraint.hpp.

◆ getRestrainedTwistAngle()

RealType OpenMD::Restraint::getRestrainedTwistAngle ( )
inline

Definition at line 191 of file Restraint.hpp.

◆ getRestraintInfo()

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

Definition at line 194 of file Restraint.hpp.

◆ getRestraintName()

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

Definition at line 97 of file Restraint.hpp.

◆ getRestraintType()

int OpenMD::Restraint::getRestraintType ( )
inline

Returns the restraint type.

Definition at line 100 of file Restraint.hpp.

◆ getSwingXForceConstant()

RealType OpenMD::Restraint::getSwingXForceConstant ( )
inline

Definition at line 189 of file Restraint.hpp.

◆ getSwingYForceConstant()

RealType OpenMD::Restraint::getSwingYForceConstant ( )
inline

Definition at line 190 of file Restraint.hpp.

◆ getTwistForceConstant()

RealType OpenMD::Restraint::getTwistForceConstant ( )
inline

Definition at line 188 of file Restraint.hpp.

◆ getUnscaledPotential()

RealType OpenMD::Restraint::getUnscaledPotential ( )
inline

Definition at line 93 of file Restraint.hpp.

◆ setAbsoluteForceConstant()

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

Definition at line 128 of file Restraint.hpp.

◆ setAbsolutePositionZ()

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

Definition at line 152 of file Restraint.hpp.

◆ setDisplacementForceConstant()

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

Definition at line 106 of file Restraint.hpp.

◆ setDisplacementXForceConstant()

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

Definition at line 112 of file Restraint.hpp.

◆ setDisplacementYForceConstant()

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

Definition at line 117 of file Restraint.hpp.

◆ setDisplacementZForceConstant()

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

Definition at line 122 of file Restraint.hpp.

◆ setPrintRestraint()

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

Definition at line 180 of file Restraint.hpp.

◆ setReferenceStructure()

void OpenMD::Restraint::setReferenceStructure ( )
inline

Definition at line 91 of file Restraint.hpp.

◆ setRestrainedSwingXAngle()

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

Definition at line 168 of file Restraint.hpp.

◆ setRestrainedSwingYAngle()

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

Definition at line 174 of file Restraint.hpp.

◆ setRestrainedTwistAngle()

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

Definition at line 162 of file Restraint.hpp.

◆ setRestraintName()

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

Definition at line 96 of file Restraint.hpp.

◆ setRestraintType()

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

Sets the restraint type.

Definition at line 102 of file Restraint.hpp.

◆ setScaleFactor()

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

Definition at line 104 of file Restraint.hpp.

◆ setSwingXForceConstant()

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

Definition at line 140 of file Restraint.hpp.

◆ setSwingYForceConstant()

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

Definition at line 146 of file Restraint.hpp.

◆ setTwistForceConstant()

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

Definition at line 134 of file Restraint.hpp.

Member Data Documentation

◆ kAbs_

RealType OpenMD::Restraint::kAbs_
protected

Definition at line 203 of file Restraint.hpp.

◆ kDisp_

RealType OpenMD::Restraint::kDisp_
protected

Definition at line 199 of file Restraint.hpp.

◆ kDispX_

RealType OpenMD::Restraint::kDispX_
protected

Definition at line 200 of file Restraint.hpp.

◆ kDispY_

RealType OpenMD::Restraint::kDispY_
protected

Definition at line 201 of file Restraint.hpp.

◆ kDispZ_

RealType OpenMD::Restraint::kDispZ_
protected

Definition at line 202 of file Restraint.hpp.

◆ kSwingX_

RealType OpenMD::Restraint::kSwingX_
protected

Definition at line 205 of file Restraint.hpp.

◆ kSwingY_

RealType OpenMD::Restraint::kSwingY_
protected

Definition at line 206 of file Restraint.hpp.

◆ kTwist_

RealType OpenMD::Restraint::kTwist_
protected

Definition at line 204 of file Restraint.hpp.

◆ posZ0_

RealType OpenMD::Restraint::posZ0_
protected

Definition at line 211 of file Restraint.hpp.

◆ pot_

RealType OpenMD::Restraint::pot_
protected

Definition at line 207 of file Restraint.hpp.

◆ printRest_

bool OpenMD::Restraint::printRest_
protected

Definition at line 212 of file Restraint.hpp.

◆ restInfo_

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

Definition at line 216 of file Restraint.hpp.

◆ restName_

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

Definition at line 215 of file Restraint.hpp.

◆ restType_

int OpenMD::Restraint::restType_
protected

Definition at line 214 of file Restraint.hpp.

◆ scaleFactor_

RealType OpenMD::Restraint::scaleFactor_
protected

Definition at line 198 of file Restraint.hpp.

◆ swingX0_

RealType OpenMD::Restraint::swingX0_
protected

Definition at line 209 of file Restraint.hpp.

◆ swingY0_

RealType OpenMD::Restraint::swingY0_
protected

Definition at line 210 of file Restraint.hpp.

◆ twist0_

RealType OpenMD::Restraint::twist0_
protected

Definition at line 208 of file Restraint.hpp.

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