schrodinger.application.matsci.nano.constants.Constants

Class Constants

object --+ | Constants

Collect constants.

Class Variables

[hide private]

ELEMENT1 = 'C'

ELEMENT2 = 'C'

BONDLENGTH = 1.418

ATOMIC_SYMBOL = 'ATOMIC_SYMBOL'

NO_DOUBLE_BONDS = False
hash(x)

TERMFRAG = 'hydrogen'

TERMMAP = [('none', ['', '']), ('hydrogen', ['', '']), ('oxide...

TERMDICT = OrderedDict([('none', ['', '']), ('hydrogen', ['', ...

TERMFRAGS = ['none', 'hydrogen', 'oxide', 'hydroxyl', 'fluoro'...

FRAGMENT_NAME = 'FRAGMENT_NAME'

MIN_TERM_FRAGS = False
hash(x)

DEFAULT_MAE_EXT = '.mae'

ZIGZAG = 'zigzag'

ARMCHAIR = 'armchair'

EDGETYPES = ['zigzag', 'armchair']

EDGETYPE1 = 'armchair'

EDGETYPE2 = 'zigzag'

NCELL1 = 10

NCELL2 = 10

BILAYERSEP = 3.35

NBILAYERS = 0
hash(x)

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
hash(x)

UP_TO_MINDEX = False
hash(x)

NWALLS = 1

WALLSEP = 3.35

TUBE_OUT_MAE_NAME = 'tube.mae'

Class Variable Details

[hide private]

TERMMAP

Value:

[('none', ['', '']),
 ('hydrogen', ['', '']),
 ('oxide', ['organic', 'Hydroxide']),
 ('hydroxyl', ['organic', 'Hydroxyl']),
 ('fluoro', ['diverse_fragments', 'fluoro']),
 ('chloro', ['diverse_fragments', 'chloro']),
 ('bromo', ['diverse_fragments', 'bromo']),
 ('carbonyl', ['organic', 'Carbonyl']),
...

TERMDICT

Value:

OrderedDict([('none', ['', '']), ('hydrogen', ['', '']), ('oxide', ['o
rganic', 'Hydroxide']), ('hydroxyl', ['organic', 'Hydroxyl']), ('fluor
o', ['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']), ('plan
ar amine', ['organic', 'Planar_Amine']), ('silyl', ['organic', 'Silyl'
]), ('thiol', ['organic', 'Thiol']), ('phosphyl', ['organic', 'Phosphy
...

TERMFRAGS

Value:

['none',
 'hydrogen',
 'oxide',
 'hydroxyl',
 'fluoro',
 'chloro',
 'bromo',
 'carbonyl',
...