Volume 2 Chapter 3 3D-Constrain Sub-menu SPHERE INCLUSION

Function

INCLUSION is used to specify an inclusion sphere in terms of its centre and its radius (in Å).

For a crystal fragment to be accepted as a hit at least one crystal atom must lie within this sphere.

The centre of the sphere can be either: a centroid already set up
or: a dummy point already set up

Example

Suppose we have already set up X1 as the centroid of 3,10,15,22

Select INCLUSION

Select or type items for INCLUSION. If necessary reselect
INCLUSION to end input.
Select CANCEL to cancel command.

Select X1

Input radius of INCLusion sphere around X1

Type 2.0 <RETURN>
In the summary area we now have:
```
X1  2.0
```
This line is displayed in yellow to indicate that it is an INCLUSION command.
If INSTRUCTIONS is toggled 'ON' then in the fragment the sphere of inclusion is displayed as a yellow circle.
In the dialogue area we now have the "home" prompt:
```
Search for ALL crystal fragments
OVERLAP of crystal fragments permitted
Select a menu command or TO-BUILD to return to the BUILD menu.
```
The resultant command in the instruction document is:
```
SPHI  X1  2.0
```

If an atom of the fragment, for example atom 15, is selected as the centre of the sphere then after typing the radius the following error message is reported:

Beep
*SPICHK*  Sphere centred on atom 15 would include all hits !
Please press <RETURN> to continue.  Thank you.

Related Command

SPHERE EXCLUSION

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Volume 2 Chapter 3 3D-Constrain Sub-menu SUMMARY .