iodata.formats.gromacs module

GROMACS gro file format.

Files with the gro file extension contain a molecular structure in Gromos87 format. GROMACS gro files can be used as trajectory by simply concatenating files.

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

load_many(lit)[source]

Load a single frame from a GRO file.

Parameters

lit (LineIterator) – The line iterator to read the data from.

Returns

A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atffparams, cellvecs, extra, title.

Return type

data

Notes

load_one(lit)[source]

Load a single frame from a GRO file.

Parameters

lit (LineIterator) – The line iterator to read the data from.

Returns

A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atffparams, cellvecs, extra, title.

Return type

data

Notes