PLUTON Manual

Production of packing diagrams

OMIT OUTSIDE (xmin xmax ymin ymax zmin zmax/atom-name r/0)

All atoms with their centres outside the box defined by the fractional coordinates xmin,...,zmax are omitted from the drawing, together with any bonds to them. This is useful as a 'window' on a packing diagram. The window may be reset by another OMIT OUTSIDE instruction, or cancelled alltogether by OMIT OUTSIDE 0. Note that molecules lying across the edge of the window will be drawn incomplete. An alternative option is the exclusion of all atoms with their centres outside a sphere with radius r around a specified atom.

        Examples:
        OMIT OUTSIDE C(1) 5
        OMIT OUTSIDE 0.5 1 0.5 1 -.25 .25

PACK (RANGE xmin xmax ymin ymax zmin zmax (atom-name))

This causes a search for all ARU's having their centres inside the box defined by the fractional coordinates given. By default PACK RANGE displays the contents of a unit cell. However, this will not show the complete packing arrangement of the crystal; it is necessary to supply a range that will ensure that a pair of translated molecules will be found in each axial direction. This is achieved by giving a range of cell translations. In most structures, the result of a range of two in each axis is usually too congested to be of any use, so that it is best to restrict the range to one on the axis closest to the view direction.

        Example:
        PACK RANGE -0.5 1.5 -.5 1.5 0 1

might be appropriate for a z-axis projection. The instruction PACK generates by default all ARU's with their centre within the unit cell. The ARU's that obey the conditions are added to the ARU list. The ARU list is reset to ARU UNIQUE at the beginning of the search. No other lists are affected. The ARU list may be displayed by the LIST ARU instruction.

PACK PLAN h k l d1 d2 RANGE xmin .. zmax (atom_name)

ARU's are put in the moles list that satisfy the condition of lying within the range xmin,...,zmax and in the neighborhood of the specified hkl-plane (d1 and d2 are in Angstrom).

        Example:
        PACK PLAN 1 1 1 -.5 .5 RANGE -1 2 -1 2 -1 2