Atom Modify

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 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.


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.