OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::SDKBend Class Reference
+ Inheritance diagram for OpenMD::SDKBend:

Public Member Functions

 SDKBend (Atom *atom1, Atom *atom2, Atom *atom3, SDKBendType *bt)
 
virtual void calcForce (RealType &angle, bool doParticlePot)
 
- Public Member Functions inherited from OpenMD::Bend
 Bend (Atom *atom1, Atom *atom2, Atom *atom3, BendType *bt)
 
RealType getValue (int snapshotNo)
 Returns the value of this ShortRangeInteraction in specified snapshot.
 
RealType getPotential ()
 
AtomgetAtomA ()
 
AtomgetAtomB ()
 
AtomgetAtomC ()
 
BendTypegetBendType ()
 
virtual std::string getName ()
 Returns the name of this ShortRangeInteraction.
 
virtual void setName (const std::string &name)
 Sets the name of this bend for selections.
 
void accept (BaseVisitor *v)
 
virtual RealType getPrevValue ()
 Returns the previous value of this ShortRangeInteraction.
 
virtual RealType getValue ()
 Returns the current value of this ShortRangeInteraction.
 
virtual RealType getValue (int snapshotNo)=0
 Returns the value of this ShortRangeInteraction in specified snapshot.
 
- Public Member Functions inherited from OpenMD::ShortRangeInteraction
int getGlobalIndex ()
 Returns the global index of this ShortRangeInteraction.
 
void setGlobalIndex (int index)
 Sets the global index of this ShortRangeInteraction.
 
int getLocalIndex ()
 Returns the local index of this ShortRangeInteraction.
 
void setLocalIndex (int index)
 Sets the local index of this ShortRangeInteraction.
 
void setSnapshotManager (SnapshotManager *sman)
 Sets the Snapshot Manager of this ShortRangeInteraction.
 
virtual std::vector< Atom * > getAtoms ()
 
void addProperty (std::shared_ptr< GenericData > genData)
 Adds property into property map.
 
void removeProperty (const std::string &propName)
 Removes property from PropertyMap by name.
 
std::vector< std::string > getPropertyNames ()
 Returns all names of properties.
 
std::vector< std::shared_ptr< GenericData > > getProperties ()
 Returns all of the properties in PropertyMap.
 
std::shared_ptr< GenericDatagetPropertyByName (const std::string &propName)
 Returns property.
 

Protected Member Functions

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

Additional Inherited Members

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

Detailed Description

Definition at line 54 of file SDKBend.hpp.

Constructor & Destructor Documentation

◆ SDKBend()

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

Definition at line 48 of file SDKBend.cpp.

◆ ~SDKBend()

OpenMD::SDKBend::~SDKBend ( )
virtual

Definition at line 53 of file SDKBend.cpp.

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.

◆ getSDKBendType()

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

Definition at line 61 of file SDKBend.hpp.


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