Module grid

Source

Structs§

Cell
Grid
GridInfo
Keyword
Link
MoleculeInfo
Point

Enums§

DelaunayResult

Functions§

check_grid_densities 🔒
delaunay
The principal purpose of this function is to perform a Delaunay triangulation for the set of points defined by the input argument ‘g’. This is achieved via routines in the 3rd-party package qhull.
dist_calc 🔒
Calculate the distance between grid points The distance between two points is calculated as the Euclidean distance between the two points.
pre_define
read_grid 🔒
This is designed to be a generic function to read the grid data from file. It is assumed that the data will be stored in several tables of different size, corresponding to the different dimensionalities of the elements of the ‘grid’ struct. See ‘writeGrid’ for a description.
read_grid_init 🔒
read_or_build_grid
reorder_grid 🔒
The algorithm works its way up the list of points with one index and down with another. The ‘up’ travel stops at the 1st sink point it finds, the ‘down’ at the 1st non-sink point. If at that point the ‘up’ index is lower in value than the ‘down’, the points are swapped. This is just a tiny bit tricky because we also need to make sure all the neigh pointers are swapped. That’s why we make an ordered list of indices and perform the swaps on that as well.
set_default_grid
write_vtk_unstructured_points 🔒
Write the grid points to a VTK file The VTK file is written in the unstructured points format.