The atom module

getElement ()
Returns the element object for an atom.

getCoordinates ()
Returns a tupel with the x, y, and z coordinates and the name of an atom.

radius ([rad])
Sets or returns the Van der Waals radius for an atom. If rad is given it has to be a double. The Van der Waals radius is measured in Ångstrøms.

radiusScaleFactor ([scaleFactor])
Sets or returns the scale factor for the radius of an atom. If scaleFactor is given it has to be a double. The scale factor must be greater than or equal zero.

neutronScatteringFactor ([factor])
Sets or returns the neutron scattering factor for an atom. If factor is given it has to be a double. The neutron scattering factor must be greater than or equal zero.

name ([name])
Sets or returns the name of an atom. If name is given it has to be a string. The maximum length of the string is eight characters.

replace (elementSymbol)
Replaces the atom with an atom of element elementSymbol. elementSymbol has to be a string and a valid element symbol.

delete ()
Deletes this atom. Note: Atoms cannot be deleted using Python's del operator since Python works on VIEWMOL's data structures.



Jörg-Rüdiger Hill
Sun Dec 10 17:38:35 MET 2000