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

#include <MAWInteractionType.hpp>

Inheritance diagram for OpenMD::MAWInteractionType:
OpenMD::NonBondedInteractionType

Public Member Functions

 MAWInteractionType (RealType myD0, RealType myBeta0, RealType myR0, RealType myCa1, RealType myCb1)
 
RealType getD ()
 
RealType getBeta ()
 
RealType getR ()
 
RealType getCA1 ()
 
RealType getCB1 ()
 
- Public Member Functions inherited from OpenMD::NonBondedInteractionType
 NonBondedInteractionType ()
 
virtual ~NonBondedInteractionType ()
 
void setLennardJones ()
 
bool isLennardJones ()
 
void setMorse ()
 
bool isMorse ()
 
void setMAW ()
 
bool isMAW ()
 
void setEAMTable ()
 
bool isEAMTable ()
 
void setEAMZhou ()
 
bool isEAMZhou ()
 
bool isSC ()
 
void setSC ()
 
bool isMetal ()
 
void setRepulsivePower ()
 
bool isRepulsivePower ()
 
void setMie ()
 
bool isMie ()
 
void setBuckingham ()
 
bool isBuckingham ()
 
void setAtomTypes (std::pair< AtomType *, AtomType *> ats)
 
std::pair< AtomType *, AtomType * > getAtomTypes ()
 
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)
 

Private Attributes

RealType D_e
 
RealType beta
 
RealType r_e
 
RealType ca1
 
RealType cb1
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::NonBondedInteractionType
NonBondedInteractionTypeProperties nbitp
 
std::pair< AtomType *, AtomType * > atomTypes_
 

Detailed Description

MAWInteractionType (Metal-Angular-Water) is one of the basic Metal-to-NonMetal interaction types.

\[ V = D_e * \exp(-a(r-r_e)) * (\exp(-a(r-r_e)) - 2) * (1 + ca1*(1-\sqrt(3)*\cos(\theta))^2 + cb1*3*(\sin(\theta)*\cos(\phi))^2) \]

The spherical coordinates are defined in the body-fixed frame of a rigid-body water molecule (HO bonds are on the Y-Z plane) and the dipole vector of the water molecule points along the Z-axis. A metal atom's position is uniquely defined by a set of spherical polar coordinates $(r, \theta, \phi)$ in the body-fixed frame of each water molecule.

Definition at line 68 of file MAWInteractionType.hpp.

Constructor & Destructor Documentation

◆ MAWInteractionType()

OpenMD::MAWInteractionType::MAWInteractionType ( RealType  myD0,
RealType  myBeta0,
RealType  myR0,
RealType  myCa1,
RealType  myCb1 
)
inline

Definition at line 72 of file MAWInteractionType.hpp.

References beta, ca1, cb1, D_e, r_e, and OpenMD::NonBondedInteractionType::setMAW().

Member Function Documentation

◆ getBeta()

RealType OpenMD::MAWInteractionType::getBeta ( )
inline

Definition at line 85 of file MAWInteractionType.hpp.

References beta.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::MAW::initialize().

◆ getCA1()

RealType OpenMD::MAWInteractionType::getCA1 ( )
inline

Definition at line 93 of file MAWInteractionType.hpp.

References ca1.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::MAW::initialize().

◆ getCB1()

RealType OpenMD::MAWInteractionType::getCB1 ( )
inline

Definition at line 97 of file MAWInteractionType.hpp.

References cb1.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::MAW::initialize().

◆ getD()

RealType OpenMD::MAWInteractionType::getD ( )
inline

Definition at line 81 of file MAWInteractionType.hpp.

References D_e.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::MAW::initialize().

◆ getR()

RealType OpenMD::MAWInteractionType::getR ( )
inline

Definition at line 89 of file MAWInteractionType.hpp.

References r_e.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::MAW::initialize().

Member Data Documentation

◆ beta

RealType OpenMD::MAWInteractionType::beta
private

Definition at line 103 of file MAWInteractionType.hpp.

Referenced by getBeta(), and MAWInteractionType().

◆ ca1

RealType OpenMD::MAWInteractionType::ca1
private

Definition at line 105 of file MAWInteractionType.hpp.

Referenced by getCA1(), and MAWInteractionType().

◆ cb1

RealType OpenMD::MAWInteractionType::cb1
private

Definition at line 106 of file MAWInteractionType.hpp.

Referenced by getCB1(), and MAWInteractionType().

◆ D_e

RealType OpenMD::MAWInteractionType::D_e
private

Definition at line 102 of file MAWInteractionType.hpp.

Referenced by getD(), and MAWInteractionType().

◆ r_e

RealType OpenMD::MAWInteractionType::r_e
private

Definition at line 104 of file MAWInteractionType.hpp.

Referenced by getR(), and MAWInteractionType().


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