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Cameron ManualChapter 17: Crystal Packing Commands
There are two methods of crystal packing available, PACK and ENCLOSURE. Both use ALL of the symmetry operators in the Spacegroup to generate all of the atoms that lie within a user-defined volume. The commands ADD and MOVE are available if single symmetry operators are required. The difference between the two commands lies in the method of volume definition. [Top] [Index] Manuals generated on Wednesday 8 November 2006 17.1: PACKThe PACK command allows the user to define a volume to be filled relative to the unit cell. One of two-sub commands is required to define this volume. CELL
PACK CELL will cause the program to generate all the atoms that lie within the unit cell. This is the default option if no range for packing is input. WINDOW
PACK WINDOW allows the user to define the volume in terms of the unit cell axes. It is followed by three pairs of numbers. PACK WINDOW xmin xmax ymin ymax zmin zmax
PACK WINDOW 0.0 1.0 0.0 1.0 0.0 0.5
One more sub-command may be entered after the WINDOW or CELL commands. If this command is omitted then the option chosen in the last PACK command will be used. If this is the first time PACK is used then CUT is the default option. Three sub-commands are available: CUT
CUT will generate all the atoms that lie within the defined
volume. ie.
the generation is "cut" at the boundary.
COMPLETE
COMPLETE is most useful for molecular crystallographers. It will
generate all the asymmetric units that have ANY ATOMS lying with
the
defined volume.
CENTROID
CENTROID is similar to COMPLETE except that it calculates the
centroid
of the asymmetric unit (as though all of the atoms have equal
weight) and
includes only those which have their centroid within the defined
volume.
This is particulary useful for molecular crystallographers as it
creates
a picture without the "odd atoms" at the edge of the unit cell.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.2: Dealing with connectivityThere are three other qualifying commands that apply to PACK: INTRA
INTER
KEEP
These deal with the treatment of connectivity calculations once the PACK has been carried out. INTRA
This qualifiers means that the connectivity will be calculated within each newly generated asymmetric unit only. Any changes to the bonding - eg with JOIN, REMOVE, CONNECT, COLOUR BONDS - will be undone. This is the fastest option. INTER
In this case connectivity is calculated once all of the atoms have been generated - therefore if any intra-unit bonds exist they will be found. KEEP
This is the default option. Connectivity is copied from the unit used to do the packing - this includes colour and style changes if any - into the bond info of the new atoms. This is done for each asymmetric unit as it is generated and is slower than INTRA as it requires more comparisons to be carried out. [Top] [Index] Manuals generated on Wednesday 8 November 2006 17.3: EXAMPLESTherefore, to create a picture containing all of the complete molecules within a cube of side equal to 2 unit cells we need :- PACK WINDOW 0.0 2.0 0.0 2.0 0.0 2.0 COMPLETE
PACK WINDOW -1.0 1.0 -1.0 1.0 -1.0 1.0 COMPLETE
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.4: ENCLOSUREThe enclosure command is more flexible than PACK as it enables the user to choose the "origin" for the atom generation. The first task is to specify this origin which is either a point in the unit cell or an atom. [Top] [Index] Manuals generated on Wednesday 8 November 2006 17.5: Choice of enclosure "origin"ATOM
If we wish to generate the atoms around Cu1 in order to examine the coordination environment for example we can use: ENCLOSURE ATOM CU1
POINT
Alternatively we can choose the centre of the unit cell: ENCLOSURE POINT 0.5 0.5 0.5
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.6: Type of volume to be usedThere are three different ways of defining the volume of enclosure: SPHERE
This will generate a sphere of enclosure about the origin. The syntax is: SPHERE r
ANORTHIC
This is used to generate an ANORTHIC box ie a box whose sides are parallel to the unit cell axes. As this box is directly related to the unit cell its dimensions are given in fractional coordinates. The syntax is: ANORTHIC -x +x -y +y -z +z
ANORTHIC 0.25 0.25 0.25 0.25 0.25 0.25
ORTHOGONAL
This is used to generate a box whose sides are perpendicular to each other. The z axis lies along the current view direction and the x and y axes lie across and vertically up the screen respectively. The dimensions of this box is defined in a similar way to the ANORTHIC box except that they are given in angstroms. For example, to generate a box that is 4.0 angstroms wide in x, 1 in y and 0.5 in z we would use: ORTHOGONAL 2.0 2.0 1.0 1.0 0.25 0.25
CUT
COMPLETE
CENTROID
As with PACK a further sub-command can be used if desired to
define the
type of boundary handling used. CUT, COMPLETE and CENTROID have
the same
meanings as described above for PACK.
INTRA
INTER
KEEP
These sub commands have an identical meaning to those described
for PACK
above.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.7: EXAMPLETo generate all the atoms that lie within a sphere of radius 5.0 angstroms about a CU1 atom we use: ENCLOSURE ATOM CU1 SPHERE 5.0 CUT
To generate all the asymmetric units that have any atoms within a box of side 0.5 units around the unit cell centre we use:- ENCLOSURE POINT 0.5 0.5 0.5 ANORTHIC 0.25 0.25 0.25 0.25 0.25 0.25 COMPLETE
And to generate all the atoms that lie inside a box centred on the point 0.25 0.25 0.25 and of sides x=1.0 y=2.0 and z=3.0 angstroms :- ENCLOSURE POINT 0.25 0.25 0.25 ORTHOGONAL 0.5 0.5 1.0 1.0 1.5 1.5 CUT
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.8: PACKING MORE COMPLICATED STRUCTURESThe PACK and ENCLOSURE commands always work on the initial data- unless a SETUNIT command has been issued. In some cases however, it is more useful for the user to be able to deal with certain sections of the structure separately. This is most likely to occur where there is more than one distinct unit in the asymmetric unit. This is dealt with by the command GROUP. GROUP
GROUP can be used directly after both PACK and ENCLOSURE. The syntax is:- PACK GROUP groupname CELL ... or PACK GROUP groupname WINDOW ... etc
If required, more than one groupname can be packed at once - they are
all treated separately. All groups can be packed in turn if PACK GROUP *
is used.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.9: UNPACKThis command causes all atoms generated via PACK or ENCLOSURE
to be
removed from the calculations, drawings etc. It has no
sub-commands.
It also works with ADD and MOVE generated data.
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© Copyright Chemical Crystallography Laboratory, Oxford, 2006.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
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