schrodinger.application.matsci.nano.constants module

Constants for building nanostructures.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.nano.constants.Constants

Bases: object

Collect constants.

ELEMENT1 = 'C'

ELEMENT2 = 'C'

BONDLENGTH = 1.418

ATOMIC_SYMBOL = 'ATOMIC_SYMBOL'

NO_DOUBLE_BONDS = False

TERMFRAG = 'hydrogen'

TERMMAP = [('none', ['', '']), ('hydrogen', ['', '']), ('oxide', ['organic', 'Hydroxide']), ('hydroxyl', ['organic', 'Hydroxyl']), ('fluoro', ['diverse_fragments', 'fluoro']), ('chloro', ['diverse_fragments', 'chloro']), ('bromo', ['diverse_fragments', 'bromo']), ('carbonyl', ['organic', 'Carbonyl']), ('methyl', ['organic', 'Methyl']), ('carboxyl', ['organic', 'Acid(C->O)']), ('amine', ['organic', 'Amine']), ('planar amine', ['organic', 'Planar_Amine']), ('silyl', ['organic', 'Silyl']), ('thiol', ['organic', 'Thiol']), ('phosphyl', ['organic', 'Phosphyl'])]

TERMDICT = {'amine': ['organic', 'Amine'], 'bromo': ['diverse_fragments', 'bromo'], 'carbonyl': ['organic', 'Carbonyl'], 'carboxyl': ['organic', 'Acid(C->O)'], 'chloro': ['diverse_fragments', 'chloro'], 'fluoro': ['diverse_fragments', 'fluoro'], 'hydrogen': ['', ''], 'hydroxyl': ['organic', 'Hydroxyl'], 'methyl': ['organic', 'Methyl'], 'none': ['', ''], 'oxide': ['organic', 'Hydroxide'], 'phosphyl': ['organic', 'Phosphyl'], 'planar amine': ['organic', 'Planar_Amine'], 'silyl': ['organic', 'Silyl'], 'thiol': ['organic', 'Thiol']}

TERMFRAGS = ['none', 'hydrogen', 'oxide', 'hydroxyl', 'fluoro', 'chloro', 'bromo', 'carbonyl', 'methyl', 'carboxyl', 'amine', 'planar amine', 'silyl', 'thiol', 'phosphyl']

FRAGMENT_NAME = 'FRAGMENT_NAME'

MIN_TERM_FRAGS = False

DEFAULT_MAE_EXT = '.mae'

ZIGZAG = 'zigzag'

ARMCHAIR = 'armchair'

EDGETYPES = ['zigzag', 'armchair']

EDGETYPE1 = 'armchair'

EDGETYPE2 = 'zigzag'

NCELL1 = 10

NCELL2 = 10

BILAYERSEP = 3.35

NBILAYERS = 0

ABAB = 'ABAB'

ABCD = 'ABCD'

STACKTYPES = ['ABAB', 'ABCD']

BILAYERSHIFT = 0.5

SHEET_OUT_MAE_NAME = 'sheet.mae'

NINDEX = 6

MINDEX = 6

NCELLS = 1

UP_TO_NINDEX = False

UP_TO_MINDEX = False

NWALLS = 1

WALLSEP = 3.35

TUBE_OUT_MAE_NAME = 'tube.mae'

__class__

alias of builtins.type

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.matsci.nano.constants', '__doc__': '\n Collect constants.\n ', 'ELEMENT1': 'C', 'ELEMENT2': 'C', 'BONDLENGTH': 1.418, 'ATOMIC_SYMBOL': 'ATOMIC_SYMBOL', 'NO_DOUBLE_BONDS': False, 'TERMFRAG': 'hydrogen', 'TERMMAP': [('none', ['', '']), ('hydrogen', ['', '']), ('oxide', ['organic', 'Hydroxide']), ('hydroxyl', ['organic', 'Hydroxyl']), ('fluoro', ['diverse_fragments', 'fluoro']), ('chloro', ['diverse_fragments', 'chloro']), ('bromo', ['diverse_fragments', 'bromo']), ('carbonyl', ['organic', 'Carbonyl']), ('methyl', ['organic', 'Methyl']), ('carboxyl', ['organic', 'Acid(C->O)']), ('amine', ['organic', 'Amine']), ('planar amine', ['organic', 'Planar_Amine']), ('silyl', ['organic', 'Silyl']), ('thiol', ['organic', 'Thiol']), ('phosphyl', ['organic', 'Phosphyl'])], 'TERMDICT': OrderedDict([('none', ['', '']), ('hydrogen', ['', '']), ('oxide', ['organic', 'Hydroxide']), ('hydroxyl', ['organic', 'Hydroxyl']), ('fluoro', ['diverse_fragments', 'fluoro']), ('chloro', ['diverse_fragments', 'chloro']), ('bromo', ['diverse_fragments', 'bromo']), ('carbonyl', ['organic', 'Carbonyl']), ('methyl', ['organic', 'Methyl']), ('carboxyl', ['organic', 'Acid(C->O)']), ('amine', ['organic', 'Amine']), ('planar amine', ['organic', 'Planar_Amine']), ('silyl', ['organic', 'Silyl']), ('thiol', ['organic', 'Thiol']), ('phosphyl', ['organic', 'Phosphyl'])]), 'TERMFRAGS': ['none', 'hydrogen', 'oxide', 'hydroxyl', 'fluoro', 'chloro', 'bromo', 'carbonyl', 'methyl', 'carboxyl', 'amine', 'planar amine', 'silyl', 'thiol', 'phosphyl'], 'FRAGMENT_NAME': 'FRAGMENT_NAME', 'MIN_TERM_FRAGS': False, 'DEFAULT_MAE_EXT': '.mae', 'ZIGZAG': 'zigzag', 'ARMCHAIR': 'armchair', 'EDGETYPES': ['zigzag', 'armchair'], 'EDGETYPE1': 'armchair', 'EDGETYPE2': 'zigzag', 'NCELL1': 10, 'NCELL2': 10, 'BILAYERSEP': 3.35, 'NBILAYERS': 0, 'ABAB': 'ABAB', 'ABCD': 'ABCD', 'STACKTYPES': ['ABAB', 'ABCD'], 'BILAYERSHIFT': 0.5, 'SHEET_OUT_MAE_NAME': 'sheet.mae', 'NINDEX': 6, 'MINDEX': 6, 'NCELLS': 1, 'UP_TO_NINDEX': False, 'UP_TO_MINDEX': False, 'NWALLS': 1, 'WALLSEP': 3.35, 'TUBE_OUT_MAE_NAME': 'tube.mae', '__dict__': <attribute '__dict__' of 'Constants' objects>, '__weakref__': <attribute '__weakref__' of 'Constants' objects>})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.matsci.nano.constants'

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)