Add diffusion calculation from multiple time origins and toroidal-view scheme#1032

Merged

drroe merged 62 commits intoAmber-MD:masterfrom

drroe:toroidal.diffusion

Jun 8, 2023

Commits on May 24, 2023

Commits on May 26, 2023

Start calcdiffusion analysis
Daniel R. Roe
committed
Add 'time'
Daniel R. Roe
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Add data sets and data file
Daniel R. Roe
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Start the analysis routine
Daniel R. Roe
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Add constructor. Do auto max lag calc.
Daniel R. Roe
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Enable command.
Daniel R. Roe
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Do lag calculations and start the loops
Daniel R. Roe
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Do the diffusion calculation and accumulate averages
Daniel R. Roe
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Fix count allocation and normalization
Daniel R. Roe
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Add diffusion constant calc
Daniel R. Roe
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Add calcdiffusion test
Daniel R. Roe
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Add openmp
Daniel R. Roe
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Report on number of data points in average
Daniel R. Roe
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Hide some debug info, improve output
Daniel R. Roe
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Commits on May 31, 2023

Commits on Jun 1, 2023

Commits on Jun 5, 2023

Merge branch 'master' into toroidal.diffusion
Daniel R. Roe
committed