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.