Class JaguarOptions
object --+
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JaguarOptions
A class for keeping track of specific calculation options.
Attributes
ip (list of int)
the values of all ip flags, indexed from 1
pseudospectral (bool)
whether the calculation used the pseudospectral method
solvation (bool)
whether the calculation used solvation
analytic_gradients (bool)
True if analytic gradients, False if calculated by finite
difference. Is only meaningful when gradients are actually being
calculated (i.e. when 'forces' of JaguarResults object is defined).
analytic_frequencies (bool)
True if analytic second derivatives are used, False if calculated by
finite difference. Is only meaningful when frequencies are being
calculated (i.e. when the JaguarResults normal_mode list attribute
is non-empty).
esp_fit (int)
If no electrostatic potential fit is being done, this will be set to
JaguarOutputs.ESP_NONE. If ESP atom centered fitting is being done,
it will be set to JaguarOutputs.ESP_ATOMS. If ESP fitting is being
done with atom centers and bond midpoints, esp_fit will be set to
JaguarOptions.ESP_ATOMS_AND_BOND_MIDPOINTS.
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__init__(self)
x.__init__(...) initializes x; see help(type(x)) for signature |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__subclasshook__
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ip_default = 1
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ESP_NONE = 0
hash(x)
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ESP_ATOMS = 1
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ESP_ATOMS_AND_BOND_MIDPOINTS = 2
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__init__(self)
(Constructor)
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x.__init__(...) initializes x; see help(type(x)) for signature
- Overrides:
object.__init__
- (inherited documentation)
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__str__(self)
(Informal representation operator)
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str(x)
- Overrides:
object.__str__
- (inherited documentation)
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