GridDataFormats
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MDAnalysis
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
I think? LGPLv3 means that we can't keep this as a core dependency of MDAnalysis and also aim for LGPLv2.1.
Authors are currently hard coded in the docs build. We probably would want to auto-populate it in the same way we do for other MDA projects?
Using the test.dx.gz file: \# OpenDX density file written by gridDataFormats.Grid.export() \# File format: http://opendx.sdsc.edu/docs/html/pages/usrgu068.htm#HDREDF \# Data are embedded in the header and tied to the grid positions. \# Data...
Fixes #77 Using the test.dx.gz file: \# OpenDX density file written by gridDataFormats.Grid.export() \# File format: http://opendx.sdsc.edu/docs/html/pages/usrgu068.htm#HDREDF \# Data are embedded in the header and tied to the grid positions....
Following up on #100 and #108 it would be great if we can read triclinic MRC files, in addition to orthorhombic.
Following up on #100, I would like to write MRC files, as well as read them.
UHBD is an old format but it's still used by some software. It would be nice to also be able to read this format. An example implementation of how to...
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GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.