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.

ABAB = 'ABAB'

ABCD = 'ABCD'

ARMCHAIR = 'armchair'

ATOMIC_SYMBOL = 'ATOMIC_SYMBOL'

BILAYERSEP = 3.35

BILAYERSHIFT = 0.5

BONDLENGTH = 1.418

DEFAULT_MAE_EXT = '.mae'

EDGETYPE1 = 'armchair'

EDGETYPE2 = 'zigzag'

EDGETYPES = ['zigzag', 'armchair']

ELEMENT1 = 'C'

ELEMENT2 = 'C'

FRAGMENT_NAME = 'FRAGMENT_NAME'

MINDEX = 6

MIN_TERM_FRAGS = False

NBILAYERS = 0

NCELL1 = 10

NCELL2 = 10

NCELLS = 1

NINDEX = 6

NO_DOUBLE_BONDS = False

NWALLS = 1

SHEET_OUT_MAE_NAME = 'sheet.mae'

STACKTYPES = ['ABAB', 'ABCD']

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'])])

TERMFRAG = 'hydrogen'

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

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'])]

TUBE_OUT_MAE_NAME = 'tube.mae'

UP_TO_MINDEX = False

UP_TO_NINDEX = False

WALLSEP = 3.35

ZIGZAG = 'zigzag'