Syntax

OPTImize OVERall

{ <xrefin-optimize-overall-statement> } END is an xrefin statement. Action takes place as soon as the END statement is issued.

<xrefin-optimize-overall-statement>:==

ANISotropic=<logical>

carries out anisotropic refinement if TRUE; if FALSE, isotropic refinement is carried out ( default: FALSE).

B=<real>

is a starting overall isotropic B-factor (only for ANISotropic = FALSE) (default: 0).

B11=<real>

B22=<real> B33=<real> B12=<real>
B13=<real> B23=<real> is a starting overall anisotropic B-factor (only for ANISotropic=TRUE) (default: 0).

DROP=<real>

is the initial expected drop in the target function (default: 10.0).

NSTEp=<integer>

is the number of least-squares cycles ( default: 5).

TOLErance=<real>

specifies the termination criterion: minimal gradient (default: 0).

RESTiction=ALL | OFFDiagonal | NONE

specifies if the anisotropic B-factor tensor will be restricted according to the space group symmetry. ALL means that all B parameters are strictly restricted according to the above table. OFFDiagonal means that only , and are restricted. NONE means no restrictions (default: ALL).