Unguarded struct to hold refined quantities associated with CMAP objects. More...

#include <atomgraph_refinement.h>

Public Member Functions

	CmapAccessories ()
	The constructor simply allocates memory, if dimensions are available.

	CmapAccessories (const std::vector< int > &cmap_dimensions_in)

Public Attributes
std::vector< double >	phi_derivatives
	First derivatives along the CMAP's first axis.

std::vector< double >	psi_derivatives
	First derivatives along the CMAP's second axis.

std::vector< double >	phi_psi_derivatives
	Cross derivatives at all grid points.

std::vector< int >	patch_matrix_bounds

std::vector< double >	patch_matrix_form

Detailed Description

Unguarded struct to hold refined quantities associated with CMAP objects.

Constructor & Destructor Documentation

◆ CmapAccessories()

stormm::topology::CmapAccessories::CmapAccessories ( )

The constructor simply allocates memory, if dimensions are available.

Overloaded:

Create an empty object
Create an object with pre-allocated memory for each CMAP surface

Parameters

cmap_dimensions_in Dimensions of each CMAP surface

Member Data Documentation

◆ patch_matrix_bounds

std::vector<int> stormm::topology::CmapAccessories::patch_matrix_bounds

Bounds of each map's 16-element patch series in the patch_matrix_form array

◆ patch_matrix_form

std::vector<double> stormm::topology::CmapAccessories::patch_matrix_form

Interlaced, inflated array of CMAP surface values and derivatives The rank 4, square coefficients matrix [ a00, a01, ... a33 ] may be computed as a matrix multiplication to then obtain the value and derivatives of a bicubic spline interpolant at an arbitrary point. Between any four points of the grid, however, the coefficients are all the same and take up the same amount of space as the 16 values used to compute them. This array stores the a00 ... a33 coefficients for every grid segment in contiguous stretches of 16 numbers.

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

src/Topology/atomgraph_refinement.h
src/Topology/atomgraph_refinement.cpp