optimize overall <xray-optimize-overall-statement> end
<xray-optimize-overall-statement> :==
drop=<real>
Expected initial drop in energy. Default=40
tolerance=<real>
Minimum gradient that forces exit of optimization. Default=0.0001
isotropic=<logical>
If true then the isotropic thermal factor is refined.
If false, the trace is restricted to zero. Default=true
k=<real>
Initial overall scale. Default=1.0
b=<real>
Starting isotropic B-factor shift. Default=0
restriction=all|offd|none
Restrictions due to symmetry:
- all: all parameters (this is the default).
- offd: off-diagonal elements only.
- none: no restrictions.
The following must be defined:
- the reciprocal space object <reciprocal-space-object>.
- target and dtarget(<reciprocal-space-object>).
The following symbols will be declared:
- for isotropic B-factor refinement:
$kscale * exp(-$bscale s^2 )/4.0 * <reciprocal-space-object>
- for anisotropic B-factor refinement:
$kscale * exp(-( $b2_11*h*h*$astar*$astar
+$b2_22*k*k*$bstar*$bstar
+$b2_33*l*l*$cstar*$cstar
+2.0*$b2_12*h*k*$astar*$bstar
+2.0*$b2_13*h*l*$astar*$cstar
+2.0*$b2_23*k*l*$bstar*$cstar)/4.0)
* <reciprocal-space-object>