COORDINATES

• INITIALIZE
• VALUES
• DEORTHOGONALIZE
• ORTHOGONALIZE
• RESTORE
• KICK
• Example:

> SET COORDINATES  SELECT ... END
                   INITIALIZE
                   VALUES 3*real
                   DEORTHOGONALIZE
                   ORTHOGONALIZE
                   RESTORE
                   KICK  real integer

Sets COORDINATES to the SELECTED atoms. There is no default selection. They can be set explicitly by X, Y and Z VALUES (3*real), INITIALIZED (set to 9999.0), DEORTHOGONALIZED (partial) or its reverse ORTHOGONALIZED.

INITIALIZE

Set COORDINATES of the SELECTED atoms to 9999.0.

VALUES

Set COORDINATES of the SELECTED atoms to the specified x,y and z values.

DEORTHOGONALIZE

Set COORDINATES of the SELECTED atoms to fractional coordinates. The current unit cell data are considered.

ORTHOGONALIZE

Set COORDINATES of the SELECTED atoms from fractional back to orthogonal coordinates. The current unit cell data are considered.

RESTORE

With RESTORE it is possible to restore the atomic coordinate values to their values before the last MINIMIZE, SECONDARY or OBJECT command application. The command should be applied immediately after a catastrophic event, since the saved coordinate data set storage can be modified and therefore disabled with any IMAGE command.

KICK

... KICK real integer

Each atom can be KICKED from its position into a random direction and distance. The real defines the maximum possible shift in x, y or z coordinate. Integer is the seed for applied by the random number generator.

Example:

MAIN> SET COORD SELECT ... END DEORTHOGONALIZE