Volume 2 Chapter 10 Search Menu SAVE CIF

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SAVE COORD

Function

SAVE COORD is used to specify that, for all kept hits with crystal coordinates, an interface COORDINATES file should be saved.

Remarks

Either orthogonal or fractional coordinates can be saved.

Coordinates can be written out for complete entries or for crystal fragments located in a geometric search.

If the HNORMALIZE command has been used then output coordinates will be adjusted accordingly.

The default coordinate type is ORTH. The default setting is ALL.

The format of the resulting .cor file is as described in the CSDS Manual Volume 4 (GSTAT & PLUTO), Chapter 8, Page 8-4. The format is the same as that written by GSTAT except that the second character of 2-character element symbols is not written as uppercase.

Basic QUEST Procedure

Any of the following commands may be used:

COOR ORTH ALL (same as typing COOR)
COOR FRAC ALL (same as typing COOR FRAC)
COOR ORTH FRAG
COOR FRAC FRAG
COOR NONE

Graphics QUEST3D Procedure

This facility may be toggled on and off via the COORD command in the SEARCH menu.

This command prompts for the choice of ORTHOGONAL/FRACTIONAL coordinates (default: orthogonal) and for the choice of writing ALL atoms or just FRAGMENT atoms (default: all).

Related Command

INFO

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Volume 2 Chapter 10 Search Menu SAVE FBIB.