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

#include <SDKBend.hpp>

Inheritance diagram for OpenMD::SDKBend:
OpenMD::Bend OpenMD::ShortRangeInteraction

Public Member Functions

 SDKBend (Atom *atom1, Atom *atom2, Atom *atom3, SDKBendType *bt)
 
virtual ~SDKBend ()
 
virtual void calcForce (RealType &angle, bool doParticlePot)
 
- Public Member Functions inherited from OpenMD::Bend
 Bend (Atom *atom1, Atom *atom2, Atom *atom3, BendType *bt)
 
virtual ~Bend ()
 
RealType getValue (int snapshotNo)
 
RealType getPotential ()
 
AtomgetAtomA ()
 
AtomgetAtomB ()
 
AtomgetAtomC ()
 
BendTypegetBendType ()
 
virtual std::string getName ()
 
virtual void setName (const std::string &name)
 
void accept (BaseVisitor *v)
 
- Public Member Functions inherited from OpenMD::ShortRangeInteraction
virtual ~ShortRangeInteraction ()
 
int getGlobalIndex ()
 
void setGlobalIndex (int index)
 
int getLocalIndex ()
 
void setLocalIndex (int index)
 
void setSnapshotManager (SnapshotManager *sman)
 
virtual RealType getPrevValue ()
 
virtual RealType getValue ()
 
virtual std::vector< Atom * > getAtoms ()
 
void addProperty (GenericData *genData)
 
void removeProperty (const std::string &propName)
 
void clearProperties ()
 
std::vector< std::string > getPropertyNames ()
 
std::vector< GenericData * > getProperties ()
 
GenericDatagetPropertyByName (const std::string &propName)
 

Protected Member Functions

virtual SDKBendTypegetSDKBendType ()
 
- Protected Member Functions inherited from OpenMD::ShortRangeInteraction
 ShortRangeInteraction ()
 
 ShortRangeInteraction (const ShortRangeInteraction &sri)
 
ShortRangeInteractionoperator= (const ShortRangeInteraction &sri)
 

Private Attributes

Bondbond_
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::Bend
RealType potential_
 
BendTypebendType_
 
std::string name_
 
- Protected Attributes inherited from OpenMD::ShortRangeInteraction
SnapshotManagersnapshotMan_
 
std::vector< Atom * > atoms_
 
int globalIndex_
 
int localIndex_
 

Detailed Description

Definition at line 52 of file SDKBend.hpp.

Constructor & Destructor Documentation

◆ SDKBend()

OpenMD::SDKBend::SDKBend ( Atom atom1,
Atom atom2,
Atom atom3,
SDKBendType bt 
)

Definition at line 46 of file SDKBend.cpp.

References bond_, and OpenMD::SDKBendType::getShiftedMieBondType().

◆ ~SDKBend()

OpenMD::SDKBend::~SDKBend ( )
virtual

Definition at line 51 of file SDKBend.cpp.

References bond_.

Member Function Documentation

◆ calcForce()

void OpenMD::SDKBend::calcForce ( RealType &  angle,
bool  doParticlePot 
)
virtual
Todo:
still a lot left to improve

Reimplemented from OpenMD::Bend.

Definition at line 55 of file SDKBend.cpp.

References OpenMD::ShortRangeInteraction::atoms_, bond_, OpenMD::Bond::calcForce(), OpenMD::Bend::calcForce(), and OpenMD::Bond::getPotential().

◆ getSDKBendType()

virtual SDKBendType* OpenMD::SDKBend::getSDKBendType ( )
inlineprotectedvirtual

Definition at line 59 of file SDKBend.hpp.

References OpenMD::Bend::bendType_.

Member Data Documentation

◆ bond_

Bond* OpenMD::SDKBend::bond_
private

Definition at line 64 of file SDKBend.hpp.

Referenced by calcForce(), SDKBend(), and ~SDKBend().


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