OpenMPCD
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OpenMPCD::PairPotentials::GEMn< T > Class Template Referenceabstract

GEM-n Interaction \( \epsilon \exp ( - (\frac{r}{\sigma})^n ) \) An extension of the Gaussian Core Model, see Stillinger, F. More...

#include <GEMn.hpp>

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Public Member Functions

OPENMPCD_CUDA_HOST_AND_DEVICE GEMn (const T eps, const T sigma, const int n)
 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_DEVICEpotential (const Vector3D< T > &R) const
 Returns the potential of the interaction for a given position vector. More...
 
virtual OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< FPforce (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< FPforceOnR1DueToR2 (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::GEMn< T >

GEM-n Interaction \( \epsilon \exp ( - (\frac{r}{\sigma})^n ) \) An extension of the Gaussian Core Model, see Stillinger, F.

H. Phase Transition in the gaussian core system J.Chem.Phys. 65, 3968-3947 (1976) and Nikoubashman, A. Non-Equilibrium Computer Experiments of Soft Matter Systems TU Wien, PhD Thesis (2012)

Template Parameters
TThe numeric base type.

Definition at line 21 of file GEMn.hpp.

Constructor & Destructor Documentation

◆ GEMn()

template<typename T = FP>
OPENMPCD_CUDA_HOST_AND_DEVICE OpenMPCD::PairPotentials::GEMn< T >::GEMn ( const T  eps,
const T  sigma,
const int  n 
)
inline

The constructor.

Parameters
[in]epsDepth of the potential well.
[in]sigmaWidth of the gaussian core.
[in]nExponent of \( r \).

Definition at line 31 of file GEMn.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]RvecThe relative position vector.

◆ force() [2/2]

template<typename T = FP>
OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D<T> OpenMPCD::PairPotentials::GEMn< 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]RThe relative position vector.

Definition at line 48 of file GEMn.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]r1The position of the first particle.
[in]r2The 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]RvecThe relative position vector.

◆ potential() [2/2]

template<typename T = FP>
OPENMPCD_CUDA_HOST_AND_DEVICE T OpenMPCD::PairPotentials::GEMn< T >::potential ( const Vector3D< T > &  R) const
inline

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

Parameters
[in]RThe relative position vector.

Definition at line 60 of file GEMn.hpp.


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