10.1 The atom module

getElement()
Returns the element object for an atom.
coordinates([x, y, z])
Sets or returns the Cartesian coordinates for an atom. If x, y, and z are given as doubles the Cartesian coordinates are set to x, y, and z. Otherwise a tupel with the x, y, and z coordinates and the name of an atom is returned.
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 Fri Oct 31 14:19:21 CET 2003