castep_outputs.tools.md_geom_parser

Lazy MD/Geom parser object.

Classes

MDGeomParser(md_geom_file)

Lazy MD/Geom parser.

class castep_outputs.tools.md_geom_parser.MDGeomParser(md_geom_file)

Bases: object

Lazy MD/Geom parser.

Implements iterator and getitem approaches for lazily navigating .md/.geom files.

Parameters:

md_geom_file (Path or str) – File to parse.

__del__()

Close file before deletion.

Return type:

None

__getitem__(frame)

Get particular frame of md/geom.

Parameters:

frame (int or Iterable or slice) – Frame(s) to extract.

Returns:

Requested frames.

Return type:

list[MDGeomTimestepInfo] or MDGeomTimestepInfo

__iter__()

Get generator over all frames in system.

Jumps permitted through send.

Yields:

MDGeomTimestepInfo – Information about each frame.

Return type:

Generator[MDGeomTimestepInfo, int, None]

__len__()

Get number of frames in file.

Returns:

Number of frames.

Return type:

int

get_frame(frame)

Get particular frame of md/geom.

Parameters:

frame (int) – Frame to retrieve.

Returns:

Parsed frame.

Return type:

MDGeomTimestepInfo

Raises:

IndexError – Requested frame out of range.

property next_frame: int | None

Get index of next frame to be read, or None if at file end.

read_next()

Get the next frame.

Returns:

Information about the next frame.

Return type:

MDGeomTimestepInfo

Raises:

StopIteration – No next frame.