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 multiple frames from a GRO file.
- Parameters:
lit (
LineIterator) – The line iterator to read the data from.- Yields:
result (dict) – A dictionary with IOData attributes. The following attribtues are guaranteed to be loaded:
atcoords,atffparams,cellvecs,extra,title.- Return type:
Notes
- load_one(lit)[source]¶
Load a single frame from a GRO file.
- Parameters:
lit (
LineIterator) – The line iterator to read the data from.- Return type:
- Returns:
result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
atcoords,atffparams,cellvecs,extra,title.
Notes