Package schrodinger :: Package application :: Package matsci :: Module rxn_path :: Class ParserWrapper

[frames] | no frames]

Class ParserWrapper

object --+
         |
        ParserWrapper

Manages the argparse module to parse user command line arguments.

Instance Methods

__init__(self, scriptname, description)
Create a ParserWrapper object and process it.

loadIt(self)
Load ParserWrapper with options.

parseArgs(self, args)
Parse the command line arguments.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

JOB_NAME = 'rxnpath'

REACTANT = 'reactant'

PRODUCT = 'product'

TS = 'ts'

REACTANT_LIKE = 'reactant_like'

MIDWAY = 'midway'

PRODUCT_LIKE = 'product_like'

PRESUMED_TS = 'midway'

PRESUMED_TS_CHOICES = ['reactant_like', 'midway', 'product_like']

DENSEAROUND = False
hash(x)

SAMPLE_DEFAULT = [10.0]

SUPPORTEDINEXTS = ['.mae', '.mae.gz', '.maegz']

FVAL_KEYS = ['reactant', 'reactant_like', 'midway', 'product_l...

FVAL_VALUES = [0.0, 0.25, 0.5, 0.75, 1.0]

FVAL_DICT = OrderedDict([('reactant', 0.0), ('reactant_like', ...

NUMDENSEPOINTS = 10

STEPDENSEPOINTS = 0.02

BONDWEIGHT = 1000.0

ANGLEWEIGHT = 1000.0

DIHEDRALWEIGHT = 1000.0

CARTESIANWEIGHT = 1000.0

PENALTYWEIGHT = 1.0

MIXPREVIOUS = 0.5

MIXPREVIOUSMIN = 0.0

MIXPREVIOUSMAX = 1.0

CARTESIAN = 'cartesian'

DISTANCE = 'distance'

INTERNAL = 'internal'

INTERPOLATIONCHOICES = ['internal', 'distance', 'cartesian']

BEFORESUPERPOSITION = 'beforesuperposition'

AFTERSUPERPOSITION = 'aftersuperposition'

GUESSCHOICES = ['beforesuperposition', 'aftersuperposition']

CONNECTIVITYCHOICES = ['reactant', 'ts', 'product']

NORXNCOMPLEX = False
hash(x)

VDWSCALE = 1.0

REORDER = False
hash(x)

REVERSE_INTERPOLATION = False
hash(x)

Properties

Inherited from object: __class__

Method Details

init(self, scriptname, description)
(Constructor)

Create a ParserWrapper object and process it.

Parameters:

scriptname (str) - name of this script
description (str) - description of this script

Overrides: object.__init__

parseArgs(self, args)

Parse the command line arguments.

Parameters:

args (tuple) - command line arguments

Class Variable Details

FVAL_KEYS

Value:

['reactant', 'reactant_like', 'midway', 'product_like', 'product']

FVAL_DICT

Value:

OrderedDict([('reactant', 0.0), ('reactant_like', 0.25), ('midway', 0.
5), ('product_like', 0.75), ('product', 1.0)])