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Improve docs by giving multidimensional example for GROMACS #63

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davidlmobley opened this issue Oct 22, 2018 · 4 comments
Open

Improve docs by giving multidimensional example for GROMACS #63

davidlmobley opened this issue Oct 22, 2018 · 4 comments
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@davidlmobley
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For those less familiar with pandas it would probably be helpful to give an example of GROMACS analysis where two lambda values are changed simultaneously; right now the docs only give an example with a single lambda variable, which makes the syntax less complex. For two dimensions I ended up with something like mbar.delta_f_.loc[[(0.0, 0.0)], [(1.0, 1.0)]] but figuring out the right placement of brackets and parens was tricky to me (I'm still a pandas newb).

@orbeckst orbeckst added the docs label Oct 25, 2018
@orbeckst
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@dotsdl if you manage to give some thoughts to docs then this might be one of the examples to address.

@orbeckst
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@davidlmobley do we have an example for this case in alchemtest?

@davidlmobley
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Not in alchemtest yet that I'm aware of. I'm checking in the group for data and will revisit after that. If you don't hear back please harass me.

@harlor
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harlor commented Feb 20, 2019

Btw. If you don't want to use the lambda values as index explicitly you can also use mbar.delta_f_.values[0, -1].

@orbeckst orbeckst added the GROMACS MD engine label Oct 20, 2021
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