schrodinger.application.matsci.nano.constants module¶
Constants for building nanostructures.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.matsci.nano.constants.
Constants
¶ Bases:
object
Collect constants.
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ELEMENT1
= 'C'¶
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ELEMENT2
= 'C'¶
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BONDLENGTH
= 1.418¶
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ATOMIC_SYMBOL
= 'ATOMIC_SYMBOL'¶
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NO_DOUBLE_BONDS
= False¶
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TERMFRAG
= 'hydrogen'¶
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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'])]¶
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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']}¶
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TERMFRAGS
= ['none', 'hydrogen', 'oxide', 'hydroxyl', 'fluoro', 'chloro', 'bromo', 'carbonyl', 'methyl', 'carboxyl', 'amine', 'planar amine', 'silyl', 'thiol', 'phosphyl']¶
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FRAGMENT_NAME
= 'FRAGMENT_NAME'¶
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MIN_TERM_FRAGS
= False¶
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DEFAULT_MAE_EXT
= '.mae'¶
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ZIGZAG
= 'zigzag'¶
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ARMCHAIR
= 'armchair'¶
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EDGETYPES
= ['zigzag', 'armchair']¶
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EDGETYPE1
= 'armchair'¶
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EDGETYPE2
= 'zigzag'¶
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NCELL1
= 10¶
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NCELL2
= 10¶
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BILAYERSEP
= 3.35¶
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NBILAYERS
= 0¶
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ABAB
= 'ABAB'¶
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ABCD
= 'ABCD'¶
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STACKTYPES
= ['ABAB', 'ABCD']¶
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BILAYERSHIFT
= 0.5¶
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SHEET_OUT_MAE_NAME
= 'sheet.mae'¶
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NINDEX
= 6¶
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MINDEX
= 6¶
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NCELLS
= 1¶
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UP_TO_NINDEX
= False¶
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UP_TO_MINDEX
= False¶
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NWALLS
= 1¶
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WALLSEP
= 3.35¶
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TUBE_OUT_MAE_NAME
= 'tube.mae'¶
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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