Volume 2 Chapter 5 Edit Menu BOX

Function

BOX allows the editing operations to be applied to the contents of a box drawn around part of the structure.

Remarks

The valid editing operations which can be applied to a box are:

CENTRE
ROTATE
DELETE
SCALE
REPLACE
SHIFT
TWIN

Examples

Select BOX

Please use the cursor to select the first point.
(Re-select your starting point to close the BOX
or select CANCEL to cancel it.)

Select position e, then f, then g, then h, then e
A box, drawn in green, now surrounds the carbonyl chloride group - see (ii).

The C, O, Cl atoms in the box are now active.
The REPLACE operation is used to replace an existing box with one of a different size and/or shape.
Select REPLACE

Please select a BOX vertex to be moved:
(Select another command to CANCEL this one)

Select vertex e

Please select a new position for this vertex:
(Select another command to CANCEL this one)

Select position i

This dialogue is repeated, as necessary, selecting
- vertex f and moving it to j
- vertex g and moving it to k
- vertex h and moving it to l
After this operation the fragment is (iii).

The edit operations SHIFT, ROTATE, CENTRE, SCALE, DELETE behave in an analogous fashion to the examples detailed under RESIDUE. These operations apply to all atoms and bonds contained wholly within the box and to the box itself.

Note that SHIFT is the default option for BOX, so when you select an atom in an active BOX you are prompted to locate its new position.

A description of the use of the SYMMETRY operation is detailed under WHOLE.

You should note that the TWIN operation produces a twin (copy) of the box contents but the twin is not itself enclosed in a box - see (iv) twinning to (v).

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Volume 2 Chapter 5 Edit Menu CANCEL .