MAWInteractionType (Metal-Angular-Water) is one of the basic Metal-to-NonMetal interaction types. More...
#include <MAWInteractionType.hpp>
Inheritance diagram for OpenMD::MAWInteractionType:
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 | |
| void | setLennardJones () |
| bool | isLennardJones () |
| void | setMorse () |
| bool | isMorse () |
| void | setMAW () |
| bool | isMAW () |
| void | setEAMTable () |
| bool | isEAMTable () |
| void | setEAMZhou () |
| bool | isEAMZhou () |
| void | setEAMOxides () |
| bool | isEAMOxides () |
| bool | isSC () |
| void | setSC () |
| bool | isMetal () |
| void | setRepulsivePower () |
| bool | isRepulsivePower () |
| void | setMie () |
| bool | isMie () |
| void | setBuckingham () |
| bool | isBuckingham () |
| void | setInversePowerSeries () |
| bool | isInversePowerSeries () |
| void | setAtomTypes (std::pair< AtomType *, AtomType * > ats) |
| std::pair< AtomType *, AtomType * > | getAtomTypes () |
| 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< GenericData > | getPropertyByName (const std::string &propName) |
| Returns property. | |
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 70 of file MAWInteractionType.hpp.
Constructor & Destructor Documentation
◆ MAWInteractionType()
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inline |
Definition at line 72 of file MAWInteractionType.hpp.
Member Function Documentation
◆ getBeta()
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inline |
Definition at line 83 of file MAWInteractionType.hpp.
◆ getCA1()
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inline |
Definition at line 87 of file MAWInteractionType.hpp.
◆ getCB1()
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inline |
Definition at line 89 of file MAWInteractionType.hpp.
◆ getD()
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inline |
Definition at line 81 of file MAWInteractionType.hpp.
◆ getR()
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inline |
Definition at line 85 of file MAWInteractionType.hpp.
The documentation for this class was generated from the following file:
- types/MAWInteractionType.hpp
