stormm::structure::MeshParamKit Struct Reference

The abstract of a MeshParameters object is read-only (modify the original to get a new abstract if the dimensions change), but templated to prune the information present. More...

#include <mesh_parameters.h>

Collaboration diagram for stormm::structure::MeshParamKit:

Public Member Functions
	MeshParamKit (int na_in, int nb_in, int nc_in, int95_t orig_x_in, int95_t orig_y_in, int95_t orig_z_in, double scale_in, double inv_scale_in, int scale_bits_in, const double *umat_in, const double *invu_in, const double *full_umat_in, const double *full_invu_in, const double *widths_in, const int95_t *fp_invu_in, double max_span_in, BoundaryCondition bounds_in, Interpolant stencil_kind_in, UnitCellType unit_cell_in)
	The constructor takes arguments for all member variables.
	MeshParamKit (const MeshParamKit &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.
	MeshParamKit (MeshParamKit &&original)=default

Public Attributes
const int	na
	Number of mesh elements along the "a" (~x) axis.
const int	nb
	Number of mesh elements along the "b" (~y) axis.
const int	nc
	Number of mesh elements along the "c" (~z) axis.
const int95_t	orig_x
	Cartesian X origin of the mesh in fixed-precision format.
const int95_t	orig_y
	Cartesian Y origin of the mesh in fixed-precision format.
const int95_t	orig_z
	Cartesian Z origin of the mesh in fixed-precision format.
const double	scale
const double	inv_scale
const float	scale_f
	Single-precision form of scale.
const float	inv_scale_f
	Single-precision form of inv_scale.
const int	scale_bits
	Bits after the decimal used in the fixed precision scaling.
const double	umat [9]
	Transformation matrix taking coordinates into element space.
const double	invu [9]
const double	full_umat [9]
const double	full_invu [9]
const double	widths [3]
const int95_t	fp_invu [9]
const double	max_span
const BoundaryCondition	bounds
	Boundary conditions for the mesh.
const Interpolant	stencil_kind
const UnitCellType	unit_cell

Detailed Description

The abstract of a MeshParameters object is read-only (modify the original to get a new abstract if the dimensions change), but templated to prune the information present.

Constructor & Destructor Documentation

MeshParamKit()

stormm::structure::MeshParamKit::MeshParamKit ( const MeshParamKit & 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

fp_invu

const int95_t stormm::structure::MeshParamKit::fp_invu[9]

Fixed-precision inverse transformation matrix for each element

full_invu

const double stormm::structure::MeshParamKit::full_invu[9]

Inverse transformation matrix for taking coordinates in the fractional space of the entire mesh back into Cartesian space

full_umat

const double stormm::structure::MeshParamKit::full_umat[9]

Transformation matrix to take coordinates into the unit cell space of the entire mesh

inv_scale

const double stormm::structure::MeshParamKit::inv_scale

Inverse scaling factor for taking fixed-precision coordinates into STORMM's internal units of Angstroms

invu

const double stormm::structure::MeshParamKit::invu[9]

Inverse transformation matrix for each element, or the vectors defining each side of the element.

max_span

const double stormm::structure::MeshParamKit::max_span

The maximum distance between any two corners of a grid element

scale

const double stormm::structure::MeshParamKit::scale

Scaling factor for taking coordinates with units of Angstroms into the fixed-precision format of the mesh

stencil_kind

const Interpolant stormm::structure::MeshParamKit::stencil_kind

The type of stencil to compute in order to set up for tricubic interpolation

unit_cell

const UnitCellType stormm::structure::MeshParamKit::unit_cell

The type of unit cell which best describes the mesh element. This will be OTHORHOMBIC or TRICLINIC, even if the mesh itself lacks periodic boundary conditions.

widths

const double stormm::structure::MeshParamKit::widths[3]

Widths of the mesh element between faces defining vectors roughly associated with the Cartesian X, Y, and Z axes (of these, the X and Y axes do not exactly line up, but the normals between faces defined by the element's "b" and "c" vectors and its "a" and "c" vectors are close).

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

• src/Structure/mesh_parameters.h
• src/Structure/mesh_parameters.cpp