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