Package schrodinger :: Package application :: Package jaguar :: Module output :: Class NormalMode

Class NormalMode

object --+
         |
        NormalMode


A class for storing normal mode results.

Attributes

frequency (float, 1/cm)

symmetry (str)
    The symmetry type (Mulliken symbol) of the normal mode; None if
    symmetry is not present or used.

ir_intensity (float, km/mol)
    The IR intensity; set to None if not calculated.

reduced_mass (float, amu)

force_constant (float, mDyne/Angstrom)

dipole_strength (float, DSU)
    The dipole strength; set to None if not calculated.

rotational_strength (float, RSU)
    The rotational strength; set to None if not calculated.

displacement (float array)
    The atomic displacements, as an array with x, y, z columns for each
    atom row.

Instance Methods

[hide private]

__init__(self, frequency, t_atoms)
Arguments

__eq__(self, other)
Check normal mode properties for equality.

__ne__(self, other)

__str__(self)
str(x)

__sub__(self, other)
Return the difference between two NormalMode objects.

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

Class Variables

[hide private]

__doc__ = ...

frequency_precision = 0.1

ir_intensity_precision = 0.1

reduced_mass_precision = 0.1

force_constant_precision = 0.1

dipole_strength_precision = 0.1

rotational_strength_precision = 0.1

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, frequency, t_atoms)
(Constructor)


Arguments

frequency (float)
    The frequency of the normal mode.

t_atoms (int)
    The number of atoms in the molecule.

Overrides: object.__init__

str(self)
(Informal representation operator)

str(x)

Overrides: object.__str__: (inherited documentation)

sub(self, other)
(Subtraction operator)

Return the difference between two NormalMode objects. This is really only useful for printing the resulting NormalMode object to easily see the difference between them.

Class Variable Details

[hide private]

doc

Value:

"""
    A class for storing normal mode results.

    Attributes

    frequency (float, %s)

    symmetry (str)
...

Class NormalMode

__init__(self, frequency, t_atoms) (Constructor)

__str__(self) (Informal representation operator)

__sub__(self, other) (Subtraction operator)

__doc__

init(self, frequency, t_atoms)
(Constructor)

str(self)
(Informal representation operator)

sub(self, other)
(Subtraction operator)

doc