Package schrodinger :: Package application :: Package matsci :: Module montecarlo :: Class MonteCarloMolecule

Class MonteCarloMolecule

object --+
         |
        MonteCarloMolecule

Class for treatment of a moving molecule during a Monte Carlo iteration

Instance Methods

__init__(self, cell, molnum, box)
Create a MonteCarloMolecule object

randomlyRotate(self, max_degrees)
Randomly rotate the molecule by no more than the given number of degrees

randomlyTranslate(self, mu_sigma)
Randomly translate the molecule.

updateCoordinates(self)
Update the coordinates of this molecule within the entire cell

numpy.array

getCoordinates(self)
Get the xyz coordinate for this molecule

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

Properties

Inherited from object: __class__

Method Details

Create a MonteCarloMolecule object

Parameters:

Overrides: object.__init__

Randomly rotate the molecule by no more than the given number of degrees

Parameters:

Randomly translate the molecule. The distribution of translation distances is given by a lognormal distribution.

Parameters:

mu_sigma ((float, float)) - (mu, sigma). mu gives the mean value of the lognormal distribution the translation is taken from. sigma gives the standard deviation of the distribution

Get the xyz coordinate for this molecule