Encode the critical dimensions of a regular, rectilinear mesh. The locations of mesh points as well as spacings are stored as fixed-precision integers to ensure consistency and high performance on architectures with deficient 64-bit floating point arithmetic. More...

#include <mesh_parameters.h>

Public Member Functions
template<typename T3>
T3	getMeshOriginAsTuple () const
	Get the Cartesian origin of the mesh as a tuple of floating-point numbers.

UnitCellType	getMeshCellType () const
	Get the type of mesh cell to understand whether the cell vectors are orthogonal to one another.

BoundaryCondition	getBoundaryConditions () const
	Get the type of boundary conditions under which the mesh operates.

Interpolant	getStencilKind () const
	Get the type of stencil to use in producing tricubic coefficients for each mesh element.

template<typename Tcoord>
std::vector< Tcoord >	getMeshTransform () const
	Get the entire element space matrix in any format. Real formats will have units of inverse Angstroms.

template<typename Tcoord>
std::vector< Tcoord >	getMeshInverseTransform () const
	Get the inverse element transformation matrix in real-number format, with units of inverse Angstroms.

std::vector< int95_t >	getMeshInverseTransformAsFP () const
	Get the inverse element transformation matrix in (authoritative) fixed-precision format.

int	getScalingBits () const
	Get the number of bits after the decimal in this mesh's fixed-precision coordinate representations.

double	getScalingFactor () const
	Get the scaling factor for this mesh's fixed-precision format.

double	getInverseScalingFactor () const
	Get the inverse scaling factor for this mesh's fixed-precision format.

double	getMaximumSpan () const
	Get the maximum distance between any two vertices of the mesh element.

std::string	printDimensions () const
	Produce a description of the mesh element's dimensions suitable for printing.

MeshParamKit	data () const
	Obtain the abstract for this object.

const MeshParameters *	getSelfPointer () const
	Get a pointer to the object itself.

void	setScalingBits (int scale_bits_in)
	Set the scaling bits. This will also update the scaling factors.

void	defineElement (const std::vector< double > &element_vectors)
	Define the basic element coordinates using three vectors in three-dimensional space.

void	setBoundaryCondition (BoundaryCondition boundary_in)
	Set the boundary conditions in which the mesh shall operate.

void	setStencilKind (Interpolant stencil_kind_in)
	Set the type of stencil to be used in determining the interpolants for each mesh element.


	MeshParameters (int na_in, int nb_in, int nc_in, double origin_x_in, double origin_y_in, double origin_z_in, const std::vector< double > &element_vectors, int scale_bits_in=default_mesh_scaling_bits, Interpolant stencil_kind_in=Interpolant::SMOOTHNESS)
	The constructor takes formal arguments for all member variables. Variants support triclinic and orthorhombic meshes.

	MeshParameters (int na_in, int nb_in, int nc_in, double origin_x_in, double origin_y_in, double origin_z_in, double element_x, double element_y, double element_z, int scale_bits_in=default_mesh_scaling_bits, Interpolant stencil_kind_in=Interpolant::SMOOTHNESS)

	MeshParameters (int na_in, int nb_in, int nc_in, double origin_x_in, double origin_y_in, double origin_z_in, double element_width, int scale_bits_in=default_mesh_scaling_bits, Interpolant stencil_kind_in=Interpolant::SMOOTHNESS)


	MeshParameters (const MeshParameters &original)=default
	With no const members or pointers, the default copy and move constructors as well as copy and move assignment operators are valid.

	MeshParameters (MeshParameters &&original)=default

MeshParameters &	operator= (const MeshParameters &other)=default

MeshParameters &	operator= (MeshParameters &&other)=default


int	getAxisElementCount (UnitCellAxis dim) const
	Get the number of points along one of the mesh axes.

int	getAxisElementCount (CartesianDimension dim) const


template<typename Tcoord>
std::vector< Tcoord >	getMeshOrigin () const
	Get the Cartesian origin of the mesh in floating-point numbers.

double	getMeshOrigin (CartesianDimension dim) const


std::vector< int95_t >	getMeshOriginAsFP () const
	Get the Cartesian origin of the mesh in fixed-precision numbers.

int95_t	getMeshOriginAsFP (CartesianDimension dim) const


template<typename Tcoord>
std::vector< Tcoord >	getMeshElementVector (UnitCellAxis dim) const
	Get the element vector along one of the unit cell axes in floating-point numbers.

template<typename Tcoord>
std::vector< Tcoord >	getMeshElementVector (CartesianDimension dim) const


template<typename T3>
T3	getMeshElementVectorAsTuple (UnitCellAxis dim) const
	Get the element vector along one of the unit cell axes as a tuple of floating-point numbers.

template<typename T3>
T3	getMeshElementVectorAsTuple (CartesianDimension dim) const


std::vector< int95_t >	getMeshElementVectorAsFP (UnitCellAxis dim) const
	Get the element vector along one of the unit cell axes in fixed precision.

std::vector< int95_t >	getMeshElementVectorAsFP (CartesianDimension dim) const


std::vector< int95_t >	getAxisCoordinates (UnitCellAxis mesh_axis, CartesianDimension cart_axis) const
	Get a vector of fixed-precision format coordinates of the line of grid points starting at the origin and proceeding along one of the mesh axes. One additional point is provided to put an upper bound on the final element in whatever dimension. There are nine possible outputs: Cartesian X, Y, or Z coordinates of the mesh's "a", "b", or "c" vectors.


void	setMeshDimension (int n_in, UnitCellAxis mesh_axis)
	Set the number of mesh elements along the "a", "b", or "c" axes.

void	setMeshDimension (const std::vector< int > &n_in)


void	setOrigin (double v, CartesianDimension cart_axis)
	Set the origin's Cartesian X, Y, or Z coordinates.

void	setOrigin (int95_t v, CartesianDimension cart_axis)

void	setOrigin (const std::vector< double > &v)

void	setOrigin (const std::vector< int95_t > &v)

Detailed Description

Encode the critical dimensions of a regular, rectilinear mesh. The locations of mesh points as well as spacings are stored as fixed-precision integers to ensure consistency and high performance on architectures with deficient 64-bit floating point arithmetic.

Member Function Documentation

◆ getAxisCoordinates()

std::vector< int95_t > stormm::structure::MeshParameters::getAxisCoordinates	(	UnitCellAxis	mesh_axis,
		CartesianDimension	cart_axis ) const

Get a vector of fixed-precision format coordinates of the line of grid points starting at the origin and proceeding along one of the mesh axes. One additional point is provided to put an upper bound on the final element in whatever dimension. There are nine possible outputs: Cartesian X, Y, or Z coordinates of the mesh's "a", "b", or "c" vectors.

Parameters

mesh_axis	The mesh axis of interest
cart_axis	The Cartesian axis of interest

◆ getAxisElementCount()

int stormm::structure::MeshParameters::getAxisElementCount ( UnitCellAxis dim ) const

Get the number of points along one of the mesh axes.

Overloaded:

Accept a unit cell axis ('a', 'b', or 'c')
Accept a Cartesian dimension ('x', 'y', or 'z'), with x ~ a, y ~ b, z ~ c. This variant is specific to orthorhombic unit cells, but will be accepted in general cases for convenience.

Parameters

dim	The dimension of interest

◆ getMeshElementVector()

template<typename Tcoord>

std::vector< Tcoord > stormm::structure::MeshParameters::getMeshElementVector ( UnitCellAxis dim ) const

Get the element vector along one of the unit cell axes in floating-point numbers.

Overloaded:

Accept a unit cell axis ('a', 'b', or 'c')
Accept a Cartesian dimension ('x', 'y', or 'z'), with x ~ a, y ~ b, z ~ c. This variant is specific to orthorhombic unit cells, but will be accepted in general cases for convenience.

Parameters

dim	The axis of interest

◆ getMeshElementVectorAsFP()

std::vector< int95_t > stormm::structure::MeshParameters::getMeshElementVectorAsFP ( UnitCellAxis dim ) const

Get the element vector along one of the unit cell axes in fixed precision.

Overloaded:

Accept a unit cell axis ('a', 'b', or 'c')
Accept a Cartesian dimension ('x', 'y', or 'z'), with x ~ a, y ~ b, z ~ c. This variant is specific to orthorhombic unit cells, but will be accepted in general cases for convenience.

Parameters

dim	The axis of interest

◆ getMeshElementVectorAsTuple()

template<typename T3>

T3 stormm::structure::MeshParameters::getMeshElementVectorAsTuple ( UnitCellAxis dim ) const

Get the element vector along one of the unit cell axes as a tuple of floating-point numbers.

Overloaded:

Accept a unit cell axis ('a', 'b', or 'c')
Accept a Cartesian dimension ('x', 'y', or 'z'), with x ~ a, y ~ b, z ~ c. This variant is specific to orthorhombic unit cells, but will be accepted in general cases for convenience.

Parameters

dim	The axis of interest

◆ getMeshOrigin()

template<typename Tcoord>

std::vector< Tcoord > stormm::structure::MeshParameters::getMeshOrigin ( ) const

Get the Cartesian origin of the mesh in floating-point numbers.

Overloaded:

Get a three-element vector of all three Cartesian coordinates
Get a particular Cartesian coordinate of the origin

Parameters

dim	The specific Cartesian axis of interest

◆ getMeshOriginAsFP()

std::vector< int95_t > stormm::structure::MeshParameters::getMeshOriginAsFP ( ) const

Get the Cartesian origin of the mesh in fixed-precision numbers.

Overloaded:

Get a three-element vector of all three Cartesian coordinates
Get a particular Cartesian coordinate of the origin

Parameters

dim	The specific Cartesian axis of interest

◆ setBoundaryCondition()

void stormm::structure::MeshParameters::setBoundaryCondition ( BoundaryCondition boundary_in )

Set the boundary conditions in which the mesh shall operate.

Parameters

boundary_in The choice of boundary condition

◆ setMeshDimension()

void stormm::structure::MeshParameters::setMeshDimension	(	int	n_in,
		UnitCellAxis	mesh_axis )

Set the number of mesh elements along the "a", "b", or "c" axes.

Overloaded::

Set one dimension or all three

Parameters

n_in	The dimension or dimensions to set
mesh_axis	The mesh axis to define

◆ setOrigin()

void stormm::structure::MeshParameters::setOrigin	(	double	v,
		CartesianDimension	cart_axis )

Set the origin's Cartesian X, Y, or Z coordinates.

Overloaded::

Provide a real-valued number in Angstroms
Provide a fixed-precision value
Set one coordinate or all three

Parameters

v	The origin coordinate
cart_axis	The axis to set the origin along

◆ setScalingBits()

void stormm::structure::MeshParameters::setScalingBits ( int scale_bits_in )

Set the scaling bits. This will also update the scaling factors.

Parameters

scale_bits_in The number of bis after the decimal

◆ setStencilKind()

void stormm::structure::MeshParameters::setStencilKind ( Interpolant stencil_kind_in )

Set the type of stencil to be used in determining the interpolants for each mesh element.

Parameters

stencil_kind_in The choice of stencil

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

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

Public Member Functions

Detailed Description

Member Function Documentation

◆ getAxisCoordinates()

◆ getAxisElementCount()

◆ getMeshElementVector()

◆ getMeshElementVectorAsFP()

◆ getMeshElementVectorAsTuple()

◆ getMeshOrigin()

◆ getMeshOriginAsFP()

◆ setBoundaryCondition()

◆ setMeshDimension()

◆ setOrigin()

◆ setScalingBits()

◆ setStencilKind()