Rename subgrid to localgrid #93
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tovrstra
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Aug 11, 2020
Fixes theochem#93. The function get_subgrid can return larger grids than the original one in case of periodic grids, typically when the cutoff sphere contains multiple unit cells. The resulting grid is therefore not necessarily a "sub"grid. This function does always make a local grid, centered around some piont, making "local"grid is more appropriate. In some cases, the term subgrid was used in another context, e.g. for an atomic grid in a molecular grid. These were not renamed. At the momemt, the following renamings were done: - `subgrid` -> `localgrid` - `subfn` -> `localfn` - `SubGrid` -> `SubGrid` and a few variants of these. One could argue that the first two would look better with an extra underscore after `local`.
tczorro
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Aug 12, 2020
Fixes #93. The function get_subgrid can return larger grids than the original one in case of periodic grids, typically when the cutoff sphere contains multiple unit cells. The resulting grid is therefore not necessarily a "sub"grid. This function does always make a local grid, centered around some piont, making "local"grid is more appropriate. In some cases, the term subgrid was used in another context, e.g. for an atomic grid in a molecular grid. These were not renamed. At the momemt, the following renamings were done: - `subgrid` -> `localgrid` - `subfn` -> `localfn` - `SubGrid` -> `SubGrid` and a few variants of these. One could argue that the first two would look better with an extra underscore after `local`.
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This is something I intended to carry out shortly after #87 but I got carried away by other things.
The name "subgrid" seems to imply that it will always return a subset of the current grid, which is correct for aperiodic grids. In the case of a periodic grid, the result may contain portions from neighboring images, which could lead to more grid points in the subgrid than the parent grid. The name "localgrid" would make more sense because the algorithm takes a center and a radius as arguments.
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