Change here analysis data for a single atom or a list of atoms.
To modify an atom, click over its graphic image, or write its identification
(name and number) on the
Atom entry. To modify a list of atoms, press
the button
List (after creating the list of atoms with
Atom->Select).
Parameters for empty entries or
Local choices remain unchanged.
To change an atom name write the new name in the
Atom entry,
followed by the atom number (GAMGI needs the number to identify the atom).
To change the name for a list of atoms, press
List first
and then write the new common name in the
Name entry.
Temperature
Temperature information is needed to calculate Debye-Waller temperature
factors, which, together with structure factors, are needed to calculate
accurate X-ray and electron diffraction patterns.
Occupancy
Although by default all atoms have occupancy 1.0, many experimental
results can only be explained assuming that some positions are not always
occupied by the same type of atom. Therefore these atoms have an average
occupancy between 1.0 and 0.0. Apart from the structural information
in itself, carried in these occupancy factors, they are needed to
accurately calculate the diffraction structure factors and the
corresponding diffraction patterns in solids and liquids.