An object to store the probe's specific non-bonded parameters and softcore function coefficients used in mesh construction or mechanics. More...

#include <mesh_forcefield.h>

Public Member Functions

	MeshFFKit ()
	The constructor takes arguments for all member variables. One additional constructor is provided to create a blank object, as this abstract may need to be mocked as a placeholder to submit to some functions.

	MeshFFKit (VdwCombiningRule lj_rule_in, double coulomb_in, double clash_ratio_in, double clash_distance_in, const T probe_lja_in, const T probe_ljb_in, const T probe_ljsig_in, const T softcore_lja_in, const T softcore_ljb_in, const T softcore_ljc_in, const T softcore_ljd_in, const T softcore_lje_in, const T softcore_ljf_in, const T softcore_qq_in)


	MeshFFKit (const MeshFFKit< T > &original)=default
	The default copy and move constructors will be valid for this object. Const members negate the use of default copy and move assignment operators.

	MeshFFKit (MeshFFKit< T > &&original)=default

Public Attributes
const VdwCombiningRule	ljrule
	Combining rule used to determine Lennard-Jones parameters.

const double	coulomb
	The Coulomb constant for electrostatic interactions.

const float	coulomb_f
	Single-precision variant of the Coulomb constant.

const double	clash_ratio

const float	clash_ratio_f
	Single-precision variant of clash_ratio.

const double	clash_distance

const float	clash_distance_f

const T *	probe_lja

const T *	probe_ljb

const T *	probe_ljsig

const T *	softcore_lja

const T *	softcore_ljb

const T *	softcore_ljc

const T *	softcore_ljd

const T *	softcore_lje

const T *	softcore_ljf

const T *	softcore_qq

Detailed Description

template<typename T>
struct stormm::structure::MeshFFKit< T >

An object to store the probe's specific non-bonded parameters and softcore function coefficients used in mesh construction or mechanics.

Constructor & Destructor Documentation

◆ MeshFFKit()

template<typename T>

stormm::structure::MeshFFKit< T >::MeshFFKit ( const MeshFFKit< T > & original )

default

The default copy and move constructors will be valid for this object. Const members negate the use of default copy and move assignment operators.

Parameters

original The object to copy or move

Member Data Documentation

◆ clash_distance

template<typename T>

const double stormm::structure::MeshFFKit< T >::clash_distance

The inter-paricle distance beneath which an electrostatic interaction is declared to be in conflict and the softcore polynomial-based potential takes over

◆ clash_distance_f

template<typename T>

const float stormm::structure::MeshFFKit< T >::clash_distance_f

Single-precision variant of the distance at which two particles' electrostatic interaction is deemed to conflict

◆ clash_ratio

template<typename T>

const double stormm::structure::MeshFFKit< T >::clash_ratio

Ratio of the inter-particle distance to the Lennard-Jones sigma parameter at which the softcore polynomial potential pairwise takes over

◆ probe_lja

template<typename T>

const T* stormm::structure::MeshFFKit< T >::probe_lja

Pairwise Lennard-Jones A coefficients between the mesh probe and each atom type in the underlying topology

◆ probe_ljb

template<typename T>

const T* stormm::structure::MeshFFKit< T >::probe_ljb

Pairwise Lennard-Jones B coefficients between the mesh probe and each atom type in the underlying topology

◆ probe_ljsig

template<typename T>

const T* stormm::structure::MeshFFKit< T >::probe_ljsig

Pairwise Lennard-Jones sigma radii between the mesh probe and each atom type in the underlying topology

◆ softcore_lja

template<typename T>

const T* stormm::structure::MeshFFKit< T >::softcore_lja

Array of polynomial coefficients for the highest-order term in the softcore function for the mesh probe interacting with each atom type in the underlying topology