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Add basic gro file reader #26

Merged
merged 6 commits into from
Feb 17, 2019
Merged

Add basic gro file reader #26

merged 6 commits into from
Feb 17, 2019

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mattwthompson
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http://manual.gromacs.org/current/reference-manual/file-formats.html#gro

  • Read name of system
  • Read name and position of each atom
  • Read box information (with caveats forced by GROMACS itself)

Note that residue information and atom numbers are not stored anywhere (though I added dummy variables to read them in)

@mattwthompson mattwthompson added the enhancement New feature or request label Feb 10, 2019
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@mattwthompson
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I updated this just a little bit - in 622f19d I decided it's better to explicitly state the units, even though they'd be converted from float to u.nm without much trouble, if only to avoid a UserWarning. But it's probably best to do that anyway.

I would like #35 merged in before this; I think it would make checking the box simpler and make other comparisons that we may wish to do easier.

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@mattwthompson mattwthompson merged commit 5943d7b into master Feb 17, 2019
@mattwthompson mattwthompson deleted the read-gro branch February 28, 2020 21:54
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3 participants