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

Class FFIODihedral

object --+    
         |    
 FFIOParam --+
             |
            FFIODihedral

The class that handles the FFIO dihedral block

Instance Methods

[hide private]

schrodinger.application.desmond.ffiostructure._FFIODihedral

getObject(self, fst)
Return the ffio dihedral block

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

Inherited from FFIOParam: __init__, addConstantProperties, addNamedProperties, addParams, addToFFST

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

Class Variables

[hide private]

PARAM_ORDER = ['v1/(kcal/mol)', 'v2/(kcal/mol)', 'v3/(kcal/mol...

CSTART = 0
hash(x)

Inherited from FFIOParam: CONSTANT_PROPERTIES, FUNCTION, NAMED_PROPERTIES

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

getObject(self, fst)

Return the ffio dihedral block

Parameters:

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

Returns: schrodinger.application.desmond.ffiostructure._FFIODihedral

The block object for this parameter

Overrides: FFIOParam.getObject

extractData(self, data)

Extract the data from the database parameters. Modified from the parent class to add additional parameters that fill out the required c0-c6 parameter block.

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.

Overrides: FFIOParam.extractData

Class Variable Details

[hide private]

PARAM_ORDER

Value:

['v1/(kcal/mol)', 'v2/(kcal/mol)', 'v3/(kcal/mol)', 'v4/(kcal/mol)']