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

CG_ELEMENT1 = 'A'

CG_ELEMENT2 = 'B'

CG_AA_ELEMENT_SYMBOL = 'C'

TERMFRAG = 'hydrogen'

TERMNONE = 'none'

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 = 2

UP_TO_NINDEX = False

UP_TO_MINDEX = False

NWALLS = 1

WALLSEP = 3.35

TUBE_OUT_MAE_NAME = 'tube.mae'