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KurtzmanLab / SSTMap

Solvation Structure and Thermodynamic Mapping
MIT License
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Added handling of non-orthorombic simulation boxes #78

Closed wutobias closed 6 years ago

wutobias commented 6 years ago

Hi folks!

Here is a patch that should handle non-orthorombic simulation boxes. The core routine is called "dist_mic_tric_squared" and calculates pairwise distances according to mic. I also made some changes to the arguments of the orthorombic routine "dist_mic_squared", in order to be consistent with the arguments of the non-orthorombic routine.

The code is evaluated with Tip4p-Ew water in a truncated octahedron simulation box (NVT) and gives the expected mean energy of a water molecule (in that water model). Please let me know, if you need more testing or if we should exchange test trajectories.

Best, Tobias

kamran-haider commented 6 years ago

Thanks so much Tobias. I will take a look to make sure there are no merge conflicts.

tkurtzman commented 6 years ago

That's fantastic Tobias. Thank You.

Best,

Tom

On Fri, Jan 19, 2018 at 11:43 AM, Kamran Haider notifications@github.com wrote:

Thanks so much Tobias. I will take a look to make sure there are no merge conflicts.

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