schrodinger.application.phase.packages.shape_binary_utils module¶

class schrodinger.application.phase.packages.shape_binary_utils.ShapeFileWriter(filename, metadata='', compress=False)¶

Bases: contextlib.AbstractContextManager

__init__(filename, metadata='', compress=False)¶

Parameters:	filename (str) – File name (expected to exist if metadata is empty). metadata (str) – Text to be stored as file-scope “metadata”. If empty, “append” opening mode is assumed. If not empty, existing file with the same name will be truncated. compress (bool) – Compress the file using zlib.

append(title, shapes)¶

Appends shapes to the associated binary file.

Parameters:	title (str) – Title of the shapes. shapes (list(shape.ShapeStructure)) – List of `shape.ShapeStructure` instances (may have different number of spheres).

class schrodinger.application.phase.packages.shape_binary_utils.ShapeFileReader(filename, block_size=10000)¶

Bases: contextlib.AbstractContextManager

__init__(filename, block_size=10000)¶

Parameters:	filename (str) – File name. block_size (int) – Number of (title, structures) entries to read in one scoop.

class schrodinger.application.phase.packages.shape_binary_utils.SingularShapeFileReader(filename)¶

__init__(filename)¶

Parameters:	filename (str) – File name. block_size (int) – Number of (title, structures) entries to read in one scoop.