Manages the argparse module to parse user command line arguments.
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__init__(self,
scriptname,
description)
Create a ParserWrapper object and process it. |
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loadIt(self)
Load ParserWrapper with options. |
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parseArgs(self,
args)
Parse the command line arguments. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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JOB_NAME = 'rxnpath'
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REACTANT = 'reactant'
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PRODUCT = 'product'
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TS = 'ts'
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REACTANT_LIKE = 'reactant_like'
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MIDWAY = 'midway'
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PRODUCT_LIKE = 'product_like'
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PRESUMED_TS = 'midway'
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PRESUMED_TS_CHOICES = [REACTANT_LIKE, MIDWAY, PRODUCT_LIKE]
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DENSEAROUND = False
hash(x)
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SAMPLE_DEFAULT = [10.0]
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SUPPORTEDINEXTS = ['.mae', '.mae.gz', '.maegz']
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FVAL_KEYS = [REACTANT, REACTANT_LIKE, MIDWAY, PRODUCT_LIKE, PR...
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FVAL_VALUES = [0.00, 0.25, 0.50, 0.75, 1.00]
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FVAL_DICT = OrderedDict(zip(FVAL_KEYS, FVAL_VALUES))
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NUMDENSEPOINTS = 10
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STEPDENSEPOINTS = 0.02
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BONDWEIGHT = 1000.0
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ANGLEWEIGHT = 1000.0
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DIHEDRALWEIGHT = 1000.0
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CARTESIANWEIGHT = 1000.0
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PENALTYWEIGHT = 1.0
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MIXPREVIOUS = 0.5
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MIXPREVIOUSMIN = 0.0
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MIXPREVIOUSMAX = 1.0
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CARTESIAN = 'cartesian'
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DISTANCE = 'distance'
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INTERNAL = 'internal'
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INTERPOLATIONCHOICES = [INTERNAL, DISTANCE, CARTESIAN]
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BEFORESUPERPOSITION = 'beforesuperposition'
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AFTERSUPERPOSITION = 'aftersuperposition'
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GUESSCHOICES = [BEFORESUPERPOSITION, AFTERSUPERPOSITION]
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CONNECTIVITYCHOICES = [REACTANT, TS, PRODUCT]
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NORXNCOMPLEX = False
hash(x)
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VDWSCALE = 1.0
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REORDER = False
hash(x)
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REVERSE_INTERPOLATION = False
hash(x)
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