Lennard-Jones Interaction. More...
#include <LennardJones.hpp>
Public Member Functions | |
| OPENMPCD_CUDA_HOST_AND_DEVICE | LennardJones (const T r_offset, const T r_cut, const T sigma, const T epsilon) |
| 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::LennardJones< T >
Lennard-Jones Interaction.
\[ 4 \varepsilon \cdot \left( \left( \frac{\sigma}{r - r_{\textrm{offset}}} \right)^{12} - \left( \frac{\sigma}{r - r_{\textrm{offset}}} \right)^6 \right) \]
If \( r \) exceeds a parameter \( r_{\textrm{cut}} \) (given to the constructor of the class), the resulting potential and force will be zero.
- Template Parameters
-
T The numeric base type.
Definition at line 26 of file LennardJones.hpp.
Constructor & Destructor Documentation
◆ LennardJones()
|
inline |
The constructor.
- Parameters
-
[in] r_offset Offset for distance [in] r_cut Cutoff param; If distance > r_cut, potential is zero [in] sigma At distance sigma, inter-particle potential is zero [in] epsilon Depth of the potential well
Definition at line 38 of file LennardJones.hpp.
Member Function Documentation
◆ force() [1/2]
|
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]
|
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 55 of file LennardJones.hpp.
◆ forceOnR1DueToR2()
|
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]
|
pure virtualinherited |
Returns the potential of the interaction for a given position vector.
- Parameters
-
[in] Rvec The relative position vector.
◆ potential() [2/2]
|
inline |
Returns the potential of the interaction for a given position vector.
- Parameters
-
[in] R The relative position vector.
Definition at line 75 of file LennardJones.hpp.
The documentation for this class was generated from the following file:
