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

#include <ObjectRestraint.hpp>

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

Public Member Functions

 ObjectRestraint ()
 
void setReferenceStructure (Vector3d refPos)
 
void setReferenceStructure (Vector3d refPos, RotMat3x3d refA)
 
Vector3d getReferenceStructure ()
 
void calcForce (Vector3d struc)
 
void calcForce (Vector3d struc, RotMat3x3d A)
 
Vector3d getRestraintForce ()
 
Vector3d getRestraintTorque ()
 
- Public Member Functions inherited from OpenMD::Restraint
 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 ()
 

Private Attributes

Vector3d refPos_
 
RotMat3x3d refA_
 
Vector3d force_
 
Vector3d torque_
 

Additional Inherited Members

- Public Types inherited from OpenMD::Restraint
enum  { rtDisplacement = 1, rtTwist = 2, rtSwingX = 4, rtSwingY = 8 }
 
typedef std::pair< RealType, RealType > RealPair
 
- Protected Attributes inherited from OpenMD::Restraint
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

ObjectRestraint is the basic harmonic restraint for the degrees of freedom of a StuntDouble

In the ideal structure:

k_[twist,swing] are the two spring constants of the restraining potential

Definition at line 62 of file ObjectRestraint.hpp.

Constructor & Destructor Documentation

◆ ObjectRestraint()

OpenMD::ObjectRestraint::ObjectRestraint ( )
inline

Definition at line 66 of file ObjectRestraint.hpp.

Member Function Documentation

◆ calcForce() [1/2]

◆ calcForce() [2/2]

void OpenMD::ObjectRestraint::calcForce ( Vector3d  struc,
RotMat3x3d  A 
)

◆ getReferenceStructure()

Vector3d OpenMD::ObjectRestraint::getReferenceStructure ( )
inline

Definition at line 77 of file ObjectRestraint.hpp.

References OpenMD::Restraint::calcForce(), and refPos_.

◆ getRestraintForce()

Vector3d OpenMD::ObjectRestraint::getRestraintForce ( )
inline

Definition at line 85 of file ObjectRestraint.hpp.

References force_.

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

◆ getRestraintTorque()

Vector3d OpenMD::ObjectRestraint::getRestraintTorque ( )
inline

Definition at line 86 of file ObjectRestraint.hpp.

References torque_.

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

◆ setReferenceStructure() [1/2]

void OpenMD::ObjectRestraint::setReferenceStructure ( Vector3d  refPos)
inline

Definition at line 68 of file ObjectRestraint.hpp.

References refPos_.

Referenced by OpenMD::RestReader::parseDumpLine().

◆ setReferenceStructure() [2/2]

void OpenMD::ObjectRestraint::setReferenceStructure ( Vector3d  refPos,
RotMat3x3d  refA 
)
inline

Definition at line 72 of file ObjectRestraint.hpp.

References refA_, and refPos_.

Member Data Documentation

◆ force_

Vector3d OpenMD::ObjectRestraint::force_
private

Definition at line 92 of file ObjectRestraint.hpp.

Referenced by calcForce(), and getRestraintForce().

◆ refA_

RotMat3x3d OpenMD::ObjectRestraint::refA_
private

Definition at line 90 of file ObjectRestraint.hpp.

Referenced by calcForce(), and setReferenceStructure().

◆ refPos_

Vector3d OpenMD::ObjectRestraint::refPos_
private

Definition at line 89 of file ObjectRestraint.hpp.

Referenced by calcForce(), getReferenceStructure(), and setReferenceStructure().

◆ torque_

Vector3d OpenMD::ObjectRestraint::torque_
private

Definition at line 93 of file ObjectRestraint.hpp.

Referenced by calcForce(), and getRestraintTorque().


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