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'