Package schrodinger :: Package application :: Package matsci :: Module cgforcefield :: Class CGFFIOStructure

Class CGFFIOStructure

object --+
         |
        CGFFIOStructure

Manage building a coarse grain structure.

Instance Methods

__init__(self, st)
Create an instance.

createFFIOBlock(self)
Create a ffio block in the structure.

setName(self, name='general')
Set the name.

setCombiningRule(self, combining_rule='geometric')
Set the combining rule.

setDescription(self, description=None)
Set the description.

writeCMS(self, st, file_name)
Write *cms file.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

Create an instance.

Parameters:

st (structure.Structure) - the structure for which the coarse grain structure is needed

Overrides: object.__init__

Set the name.

Parameters:

Set the combining rule.

Parameters:

Set the description.

Parameters:

Write *cms file.

Parameters: