Package schrodinger :: Package application :: Package matsci :: Module order_parameter_mod :: Class Descriptor

Class Descriptor

object --+
         |
        Descriptor

Manage a descriptor.

Instance Methods

[hide private]

__init__(self, name, group=None, asl=None, atype=None, smarts=None)
Create an instance.

schrodinger.application.desmond.packages.analysis._CompositeAnalyzer

getDescriptor(self, msys_obj, cms_obj)
Get the descriptor.

str

getFileName(self, basename)
Return a file name for this descriptor using the given base name.

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

Class Variables

[hide private]

DIPOLE = 'dipole'

MOMENT_OF_INERTIA = 'moment_of_inertia'

SMARTS_NONUNIQUE_BONDS = 'SMARTS_nonunique_bonds'

SMARTS_UNIQUE_PAIR = 'SMARTS_unique_pair'

SMARTS_UNIQUE_TRIPLE_NORMAL = 'SMARTS_unique_triple_normal'

TYPES_TO_CLASSES = {'SMARTS_nonunique_bonds': <class 'schrodin...

_SMARTS_MATCH_DICT = {'SMARTS_nonunique_bonds': 2, 'SMARTS_uni...

GROUP_KWARG = 'group'

ASL_KWARG = 'asl'

ATYPE_KWARG = 'atype'

SMARTS_KWARG = 'smarts'

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, name, group=None, asl=None, atype=None, smarts=None)
(Constructor)

Create an instance.

Parameters:

name (str) - the name of the descriptor
group (str or None) - the group of the descriptor or None if there isn't one
asl (str) - the ASL for the descriptor or None if there isn't one
atype (str) - the type of descriptor or None if there isn't one
smarts (str or None) - the SMARTS for the descriptor or None if there isn't one

Overrides: object.__init__

getDescriptor(self, msys_obj, cms_obj)

Get the descriptor.

Parameters:

msys_obj (Desmond msys .System) - the msys object (from msys.LoadMAE)
cms_obj (schrodinger.application.desmond.cms.Cms) - the cms object

Returns: schrodinger.application.desmond.packages.analysis._CompositeAnalyzer

descriptor subclasses of the given type

getFileName(self, basename)

Return a file name for this descriptor using the given base name.

Parameters:

basename (str) - base name to use in naming the file

Returns: str

the descriptor file name

Class Variable Details

[hide private]

TYPES_TO_CLASSES

Value:

{'SMARTS_nonunique_bonds': <class 'schrodinger.application.matsci.orde
r_parameter_mod.SmartsDirector'>,
 'SMARTS_unique_pair': <class 'schrodinger.application.matsci.order_pa
rameter_mod.UniqueSmartsDirector'>,
 'SMARTS_unique_triple_normal': <class 'schrodinger.application.matsci
.order_parameter_mod.UniqueSmartsDirector'>,
 'dipole': <class 'schrodinger.application.matsci.order_parameter_mod.
DipoleDirector'>,
...

_SMARTS_MATCH_DICT

Value:

{'SMARTS_nonunique_bonds': 2,
 'SMARTS_unique_pair': 2,
 'SMARTS_unique_triple_normal': 3}

Class Descriptor

__init__(self, name, group=None, asl=None, atype=None, smarts=None) (Constructor)

getDescriptor(self, msys_obj, cms_obj)

getFileName(self, basename)

TYPES_TO_CLASSES

_SMARTS_MATCH_DICT

init(self, name, group=None, asl=None, atype=None, smarts=None)
(Constructor)