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Discrete angle integration #427

Merged
merged 19 commits into from
Mar 24, 2023
Merged

Discrete angle integration #427

merged 19 commits into from
Mar 24, 2023

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mlund
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@mlund mlund commented Mar 23, 2023

This adds the possibility to pre-calculate the interaction energy of two rigid bodies over a discrete angular space. Eventually this will be used to quickly obtain many-body interaction energies.

mlund and others added 12 commits March 12, 2023 15:59
Class for iterating over the full angular space of
two rigid bodies. There is also a derived class with
an iterator-like state for stepping through angles.
Included Jupyter notebook for comparing
MC with discrete angle integration for a
dipolar system (CPPM)
@mlund mlund marked this pull request as ready for review March 24, 2023 10:01
@mlund mlund merged commit 39cac86 into master Mar 24, 2023
@mlund mlund deleted the angular-scan branch March 24, 2023 10:02
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