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

Class FFIOParam

object --+
         |
        FFIOParam

Known Subclasses:

The base class for FFIO parameters such as bonds, angles, VDW parameters, exclusions, etc.

Instance Methods

[hide private]

__init__(self, data)
Create an instance

extractData(self, data)
Extract the data from the database parameters

schrodinger.application.desmond.ffiostructure._FFIOSubBlock

getObject(self, fst)
Reimplement in subclasses to return the proper FFIO block object for the class

addParams(self, fobject)
Add the parameters taken from the database data to the FFIO block.

addNamedProperties(self, fobject, named_props)
Add the parameters passed to the addToFST method to the FFIO block.

addConstantProperties(self, fobject)
Add any properties that are constant for all instances of this class

schrodinger.application.desmond.ffiostructure._FFIOSubBlock

addToFFST(self, fst, *named_props)
Add a block with associated properties to the CGFFIO structure

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

Class Variables

[hide private]

PARAM_ORDER = []

NAMED_PROPERTIES = ['ai', 'aj', 'ak', 'al']

CONSTANT_PROPERTIES = {}

FUNCTION = ''

CSTART = 1

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, data)
(Constructor)

Create an instance

Parameters:

data (dict or None) - The two-level dictionary of forcefield data for this parameter. The top-level dictionary has one key - the function parameter for this object. The value is another dictionary. The keys in the inner dictionary are force field parameter names and the values are the values for those parameters. These values in most classes are converted to FFIO cx parameters using the PARAM_ORDER list.

Overrides: object.__init__

extractData(self, data)

Extract the data from the database parameters

Parameters:

data (dict) - The two-level dictionary of forcefield data for this parameter. The top-level dictionary has one key - the function parameter for this object. The value is another dictionary. The keys in the inner dictionary are force field parameter names and the values are the values for those parameters. These values in most classes are converted to FFIO cx parameters using the PARAM_ORDER list.

getObject(self, fst)

Reimplement in subclasses to return the proper FFIO block object for the class

Parameters:

fst (CGFFIOStructure) - The structure to get the block object from

Returns: schrodinger.application.desmond.ffiostructure._FFIOSubBlock

The block object for this parameter

addParams(self, fobject)

Add the parameters taken from the database data to the FFIO block. These parameters generally have generic cx (x=integer) names.

@type fobject:schrodinger.application.desmond.ffiostructure._FFIOSubBlock

Parameters:

fobject - The object to add the parameters to

addNamedProperties(self, fobject, named_props)

Add the parameters passed to the addToFST method to the FFIO block. These parameters generally have custom names.

@type fobject:schrodinger.application.desmond.ffiostructure._FFIOSubBlock

Parameters:

fobject - The object to add the parameters to
named_props (tuple) - Property values in the same order as the NAMED_PROPERTIES list

addConstantProperties(self, fobject)

Add any properties that are constant for all instances of this class

@type fobject:schrodinger.application.desmond.ffiostructure._FFIOSubBlock

Parameters:

fobject - The object to add the parameters to

addToFFST(self, fst, *named_props)

Add a block with associated properties to the CGFFIO structure

Parameters:

fst (CGFFIOStructure) - The ffio structure to add the block to

Returns: schrodinger.application.desmond.ffiostructure._FFIOSubBlock

The FFIO object with all parameters added to it.

Class FFIOParam

__init__(self, data) (Constructor)

extractData(self, data)

getObject(self, fst)

addParams(self, fobject)

addNamedProperties(self, fobject, named_props)

addConstantProperties(self, fobject)

addToFFST(self, fst, *named_props)

init(self, data)
(Constructor)