Package schrodinger :: Package application :: Package jaguar :: Module results :: Class ThermoProp

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Class ThermoProp

object --+
         |
        ThermoProp


A class to store the components of calculated thermodynamic properties.

Attributes

total (float)
    The total calculated thermodynamic property.

translational (float)
    The translational contribution to the calculated property.

rotational (float)
    The rotational contribution to the calculated property.

vibrational (float)
    The vibrational contribution to the calculated property.

electronic (float)
    The electronic contribution to the calculated property.

Instance Methods

__init__(self, total, trans=None, rot=None, vib=None, elec=None)
x.__init__(...) initializes x; see help(type(x)) for signature

__cmp__(self, other)

__str__(self)
str(x)

__sub__(self, other)

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

Class Variables

precision = 0.001

Properties

Inherited from object: __class__

Method Details

init(self, total, trans=None, rot=None, vib=None, elec=None)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

str(self)
(Informal representation operator)

str(x)

Overrides: object.__str__: (inherited documentation)