Package schrodinger :: Package pipeline :: Module pipeio :: Class Structures
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Class Structures

PipeIO --+
         |
        Structures

A class to hold the names of structure files.

Instance Methods [hide private]
 
__init__(self, ligs=[], count=None)
Initialize the object with a list of ligand files.
 
check(self)
Make sure all files in the list exist.
 
getData(self)
 
__str__(self)
Return a string representation of the object.
 
setData(self, ligfiles, count=None)
Replace the list of ligand files with ligfiles.
 
addData(self, filename, count=None)
Adds a single ligand file name to the stored list of files.
 
getFiles(self)
Return the list of ligand file names after checking that all of them exist via the check method.
 
isFilled(self)
Check whether the object is used or empty.
 
getCount(self)
Return the number of items in this object.
 
count(self)
Return the number of structures in the set.
Method Details [hide private]

__init__(self, ligs=[], count=None)
(Constructor)

 

Initialize the object with a list of ligand files.

The list can be replaced later with setData.

Parameters:
  • ligs (list) - A list of ligand structure file names.

check(self)

 

Make sure all files in the list exist. Raise a RuntimeError if "." is in the list, and exit (sys.exit(1)) if any file can't be found.

Overrides: PipeIO.check

getData(self)

 

Deprecated: Use getFiles instead.

setData(self, ligfiles, count=None)

 

Replace the list of ligand files with ligfiles.

Parameters:
  • ligfiles (list)
Raises:
  • RuntimeError - Raised if "." is in the list.

addData(self, filename, count=None)

 

Adds a single ligand file name to the stored list of files.

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

getFiles(self)

 

Return the list of ligand file names after checking that all of them exist via the check method.

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)

getCount(self)

 

Return the number of items in this object.

This method may be overridden in subclasses.

Overrides: PipeIO.getCount
(inherited documentation)