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Transformed Cubic Grid #15

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PaulWAyers opened this issue Jan 23, 2019 · 0 comments
Closed

Transformed Cubic Grid #15

PaulWAyers opened this issue Jan 23, 2019 · 0 comments
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@Ali-Tehrani
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@PaulWAyers
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This is the transformed cubic grid, spun off from Ali's watershed code. It should have the same methods (integration, differentiation, interpolation, etc.) as the Uniform Grid (Issue #7).
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Add coordinate promolecular transformation (theochem#15)
87626d2 
Added the transformation from real space to unit cube
using the Promolecular density function of a single
coordinate.
Added the inverse transformation from unit-cube to
real space using a root-solver of a single coordinate.
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Add promol cubic class and grid transform (theochem#15)
fbe5355 
* Promolecular Cubic Grid Transformation is added.
* Bracket initalization is added as private func.
* Padding multiple arrays with zeros is added st have array size.
* Full Grid transformation from unit-cube to real space.
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Add promolecular density evaluation (theochem#15)
8b1e12b 
Need this for integration
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Add integration method to promol transform (theochem#15)
815096e 
Also added the promolecular trick.
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Add docs to promolecular grid transform (theochem#15)
42efb07
Ali-Tehrani added a commit to Ali-Tehrani/grid that referenced this issue May 31, 2020
@Ali-Tehrani
Fix integration method for promol transform (theochem#15)
8e37b8c
@Ali-Tehrani Ali-Tehrani mentioned this issue Jun 12, 2020
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@FarnazH FarnazH added this to the release milestone May 14, 2021
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@FarnazH @Ali-Tehrani @PaulWAyers