stormm::structure::BackgroundMeshWriter< Tdata > Struct Template Reference

The templated, writeable abstract of a BackgroundMesh object. More...

#include <background_mesh.h>

Collaboration diagram for stormm::structure::BackgroundMeshWriter< Tdata >:

Public Member Functions
	BackgroundMeshWriter (const MeshParamKit &measurements, GridDetail kind_in, NonbondedPotential field_in, const MeshRulerKit &rulers, Tdata *coeffs_in, double coeff_scale_in, double probe_radius_in, double well_depth_in, double occ_cost_in, const MeshBasicsKit &mbss_in)
	The constructor takes arguments for all member variables.
	BackgroundMeshWriter (const BackgroundMeshWriter< Tdata > &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.
	BackgroundMeshWriter (BackgroundMeshWriter< Tdata > &&original)=default

Public Attributes
const MeshParamKit	dims
	Dimensions of the mesh. These are pre-established.
const GridDetail	kind
	The type of mesh, also pre-established.
const NonbondedPotential	field
	The field described by the mesh, also pre-established.
const MeshRulerKit	rlrs
	Coordinate series for tick marks along each mesh axis.
Tdata *	coeffs
const double	coeff_scale
const float	coeff_scale_f
	Single-precision variant of coeff_scale.
const double	probe_radius
const double	well_depth
const double	occ_cost
	Energetic penalty of an occlusion interaction.
const MeshBasicsKit	mbss

Detailed Description

template<typename Tdata>
struct stormm::structure::BackgroundMeshWriter< Tdata >

The templated, writeable abstract of a BackgroundMesh object.

Constructor & Destructor Documentation

BackgroundMeshWriter()

template<typename Tdata>

stormm::structure::BackgroundMeshWriter< Tdata >::BackgroundMeshWriter ( const BackgroundMeshWriter< Tdata > & 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

coeff_scale

template<typename Tdata>

const double stormm::structure::BackgroundMeshWriter< Tdata >::coeff_scale

Scaling factor to take mesh coefficients from internal units (kcal/mol, kcal/mol-A, kcal/mol-A2, and kcal/mol-A3, all based on the same factor) into a fixed-precision representation. this conversion is only performed when accumulating meshes. Meshes used in actual energy calculations will be assumed to be of real scalar types (float, double).

coeffs

template<typename Tdata>

Tdata* stormm::structure::BackgroundMeshWriter< Tdata >::coeffs

Coefficients for all mesh elements. In an OCCLUSION mesh, these are the bit-packed masks for each cubelet, 64 cubelets making one element. In a NONBONDED_FIELD or NONBONDED_ATOMIC mesh, the coefficients are tricubic splines for each element.

mbss

template<typename Tdata>

const MeshBasicsKit stormm::structure::BackgroundMeshWriter< Tdata >::mbss

Collection of pointers for essential elements about the molecular system underlying the mesh, including a neighbor list for each cell (if relevant) and a mask of frozen atoms

probe_radius

template<typename Tdata>

const double stormm::structure::BackgroundMeshWriter< Tdata >::probe_radius

The probe radius to use when mapping a Lennard-Jones mesh with geometric combining rules, or when mapping a clash potential to the mesh

well_depth

template<typename Tdata>

const double stormm::structure::BackgroundMeshWriter< Tdata >::well_depth

The Lennard-Jones well depth for a test particle used to map a Lennard-Jones potential of any mixing rules to the mesh.

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

• src/Structure/background_mesh.h