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

Class InternalCoords

object --+
         |
        InternalCoords

Manage the internal coordinates of a structure.

Instance Methods

[hide private]

__init__(self)
Create an InternalCoords instance.

getZmatrix(self, astructure)
Get the Z-matrix for the structure.

getDmatrix(self, astructure)
Get the distance matrix for the structure.

printInternals(self, headermsg, maxindexwidth, logger)
Formatted print of header followed by the internal coordinates.

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

Class Variables

[hide private]

ZMATNUMBER = 1

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self)
(Constructor)

Create an InternalCoords instance.

Overrides: object.__init__

getZmatrix(self, astructure)

Get the Z-matrix for the structure.

Parameters:

astructure (schrodinger.structure.Structure) - the structure

getDmatrix(self, astructure)

Get the distance matrix for the structure.

Parameters:

astructure (schrodinger.structure.Structure) - the structure

printInternals(self, headermsg, maxindexwidth, logger)

Formatted print of header followed by the internal coordinates.

Parameters:

headermsg (str) - header
maxindexwidth (int) - number of characters in the largest atom index
logger (logging.getLogger) - output logger

Class InternalCoords

__init__(self) (Constructor)

getZmatrix(self, astructure)

getDmatrix(self, astructure)

printInternals(self, headermsg, maxindexwidth, logger)

init(self)
(Constructor)