Package schrodinger :: Package pipeline :: Module pipeio :: Class Grid

Class Grid

PipeIO --+
         |
        Grid

A class to hold a set of grid files (compressed or uncompressed).

Instance Methods

[hide private]

__init__(self, gridfile=None)

check(self)
Check that the grid file exists.

getPath(self)
Return the grid file name.

getData(self)

__str__(self)
Return a string representation of the object.

setData(self, gridfile)
Replace the grid file name.

addData(self, gridfile)
Set the grid file name, but only if it hadn't already been set.

getFiles(self)
Return a list of grid file names, expanded from the representative file name, after checking for their existence.

isFilled(self)
Check whether the object is used or empty.

Inherited from PipeIO: getCount

Method Details

[hide private]

init(self, gridfile=None)
(Constructor)

Parameters:

gridfile (str) - The name of the grid file (for example, <gridjobname>.grd or <gridjobname>.zip). The value can be changed later with setData.

check(self)

Check that the grid file exists.

Raises:

RuntimeError - Raised if the file is missing.

Overrides: PipeIO.check

getData(self)

Deprecated: Use getFiles instead.

setData(self, gridfile)

Replace the grid file name.

Parameters:

gridfile (str) - The replacement grid file name.

addData(self, gridfile)

Set the grid file name, but only if it hadn't already been set.

Raises:

RuntimeError - Raised if the grid file name is already set.

Deprecated: Set all ligand files in input or via setData.

getFiles(self)

Return a list of grid file names, expanded from the representative file name, after checking for their existence.

For compressed grids, the .zip file is the only item returned, but for uncompressed grids, all the standard grid component file names are returned.

Overrides: PipeIO.getFiles

isFilled(self)

Check whether the object is used or empty.

This method must be implemented in subclasses.

Overrides: PipeIO.isFilled: (inherited documentation)

Class Grid

__init__(self, gridfile=None) (Constructor)

check(self)

getData(self)

setData(self, gridfile)

addData(self, gridfile)

getFiles(self)

isFilled(self)

init(self, gridfile=None)
(Constructor)