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

Public Member Functions

void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (AtomTypeSet &simtypes)
 
void addType (AtomType *atomType)
 
virtual void calcForce (InteractionData &idat)
 This function does the sticky portion of the SSD potential [Chandra and Ichiye, Journal of Chemical Physics 111, 2701 (1999)].
 
virtual string getName ()
 
virtual int getHash ()
 
virtual RealType getSuggestedCutoffRadius (pair< AtomType *, AtomType * > atypes)
 
- Public Member Functions inherited from OpenMD::HydrogenBondingInteraction
virtual InteractionFamily getFamily ()
 

Detailed Description

Definition at line 71 of file Sticky.hpp.

Constructor & Destructor Documentation

◆ Sticky()

OpenMD::Sticky::Sticky ( )

Definition at line 58 of file Sticky.cpp.

Member Function Documentation

◆ addType()

void OpenMD::Sticky::addType ( AtomType * atomType)

Definition at line 84 of file Sticky.cpp.

◆ calcForce()

void OpenMD::Sticky::calcForce ( InteractionData & idat)
virtual

This function does the sticky portion of the SSD potential [Chandra and Ichiye, Journal of Chemical Physics 111, 2701 (1999)].

The Lennard-Jones and dipolar interaction must be handled separately. We assume that the rotation matrices have already been calculated and placed in the A1 & A2 entries in the idat structure.

Implements OpenMD::NonBondedInteraction.

Definition at line 156 of file Sticky.cpp.

References OpenMD::InteractionData::A1, OpenMD::InteractionData::A2, OpenMD::InteractionData::atid1, OpenMD::InteractionData::atid2, OpenMD::InteractionData::d, OpenMD::InteractionData::f1, OpenMD::HYDROGENBONDING_FAMILY, OpenMD::InteractionData::isSelected, OpenMD::InteractionData::pot, OpenMD::InteractionData::r2, OpenMD::InteractionData::rij, OpenMD::InteractionData::selePot, OpenMD::InteractionData::sw, OpenMD::InteractionData::t1, OpenMD::InteractionData::t2, OpenMD::InteractionData::vpair, OpenMD::Vector3< Real >::x(), OpenMD::Vector3< Real >::y(), and OpenMD::Vector3< Real >::z().

◆ getHash()

virtual int OpenMD::Sticky::getHash ( )
inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 82 of file Sticky.hpp.

◆ getName()

virtual string OpenMD::Sticky::getName ( )
inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 81 of file Sticky.hpp.

◆ getSuggestedCutoffRadius()

RealType OpenMD::Sticky::getSuggestedCutoffRadius ( pair< AtomType *, AtomType * > atypes)
virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 334 of file Sticky.cpp.

◆ setForceField()

void OpenMD::Sticky::setForceField ( ForceField * ff)
inline

Definition at line 74 of file Sticky.hpp.

◆ setSimulatedAtomTypes()

void OpenMD::Sticky::setSimulatedAtomTypes ( AtomTypeSet & simtypes)
inline

Definition at line 75 of file Sticky.hpp.


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