OpenMPCD::PairPotentials::Morse< T > Class Template Reference

Morse Interaction \( \epsilon ( \exp (-2 \ alpha (r - \sigma) ) - 2 \exp (-\alpha(r-\sigma))) - \textrm{shift} \). More...

#include <Morse.hpp>

Inheritance diagram for OpenMPCD::PairPotentials::Morse< T >:

Collaboration diagram for OpenMPCD::PairPotentials::Morse< T >:

Public Member Functions
OPENMPCD_CUDA_HOST_AND_DEVICE	Morse (const T eps, const T alpha, const T sigma, const T shift)
	The constructor. More...
OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< T >	force (const Vector3D< T > &R) const
	Returns the force vector of the interaction for a given position vector. More...
OPENMPCD_CUDA_HOST_AND_DEVICE T	potential (const Vector3D< T > &R) const
	Returns the potential of the interaction for a given position vector. More...
virtual OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< FP >	force (const Vector3D< FP > &Rvec) const=0
	Returns the force vector of the interaction for a given position vector. More...
virtual OPENMPCD_CUDA_HOST_AND_DEVICE FP	potential (const Vector3D< FP > &Rvec) const=0
	Returns the potential of the interaction for a given position vector. More...
const OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< FP >	forceOnR1DueToR2 (const Vector3D< FP > &r1, const Vector3D< FP > &r2) const
	Returns the force exerted on the particle at r1 due to the particle at r2. More...

Detailed Description

template<typename T = FP>
class OpenMPCD::PairPotentials::Morse< T >

Morse Interaction \( \epsilon ( \exp (-2 \ alpha (r - \sigma) ) - 2 \exp (-\alpha(r-\sigma))) - \textrm{shift} \).

Template Parameters

T	The numeric base type.

Definition at line 18 of file Morse.hpp.

Constructor & Destructor Documentation

Morse()

template<typename T = FP>

OPENMPCD_CUDA_HOST_AND_DEVICE OpenMPCD::PairPotentials::Morse< T >::Morse ( const T  eps, const T  alpha, const T  sigma, const T  shift  )

inline

The constructor.

Parameters

[in]	eps	depth of the potential well
[in]	alpha	'width' of the potential well, smaller a, larger well
[in]	sigma	equilibrium bond distance
[in]	shift	The \( \textrm{shift} \) parameter.

Definition at line 29 of file Morse.hpp.

Member Function Documentation

force() [1/2]

virtual OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D<FP > OpenMPCD::PairPotentials::Base< FP >::force ( const Vector3D< T > &  Rvec ) const

pure virtualinherited

Returns the force vector of the interaction for a given position vector.

This function returns the directional derivative

\[ - \nabla_R V \left( \vec{R} \right) \]

where \( \vec{R} \) is the Rvec parameter, \( V \) is the potential as given by the potential function, and \( \nabla_R V \) is the gradient of \( V \) with respect to \( \vec{R} \).

Parameters

[in]

Rvec

The relative position vector.

force() [2/2]

template<typename T = FP>

OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D<T> OpenMPCD::PairPotentials::Morse< T >::force ( const Vector3D< T > &  R ) const

inline

Returns the force vector of the interaction for a given position vector.

This function returns the directional derivative

\[ - \nabla_R V \left( \vec{R} \right) \]

where \( \vec{R} \) is the R parameter, \( V \) is the potential as given by the potential function, and \( \nabla_R V \) is the gradient of \( V \) with respect to \( \vec{R} \).

Parameters

[in]

R

The relative position vector.

Definition at line 46 of file Morse.hpp.

forceOnR1DueToR2()

const OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D<FP > OpenMPCD::PairPotentials::Base< FP >::forceOnR1DueToR2 ( const Vector3D< T > &  r1, const Vector3D< T > &  r2  ) const

inlineinherited

Returns the force exerted on the particle at r1 due to the particle at r2.

Parameters

[in]	r1	The position of the first particle.
[in]	r2	The position of the second particle.

Definition at line 65 of file PairPotentials/Base.hpp.

potential() [1/2]

virtual OPENMPCD_CUDA_HOST_AND_DEVICE FP OpenMPCD::PairPotentials::Base< FP >::potential ( const Vector3D< T > &  Rvec ) const

pure virtualinherited

Returns the potential of the interaction for a given position vector.

Parameters

[in]

Rvec

The relative position vector.

potential() [2/2]

template<typename T = FP>

OPENMPCD_CUDA_HOST_AND_DEVICE T OpenMPCD::PairPotentials::Morse< T >::potential ( const Vector3D< T > &  R ) const

inline

Returns the potential of the interaction for a given position vector.

Parameters

[in]

R

The relative position vector.

Definition at line 57 of file Morse.hpp.

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

• Morse.hpp