multiscale {<xray-multiscale-statement>} end
<xray-multiscale-statement> :==
k1=<real>
Scale factor for the reference set. Default=-1
b1=<real>
B-factor for the reference set. Default=0
k2=<real>
Scale factor for this set. Default=none
b2=<real>
B-factor for this set. Default=none
k<3..20>=<real>
Scale factor for this set. Default=none
b<3..20>=<real>
B-factor for this set. Default=none
Least-squares optimize parameters for the target
update=<logical>
Update parameters and multiply by overall scale factor. Default=true
isotropic=<logical>
If true then the isotropic thermal factor is refined.
If false then the trace is restricted to zero. Default=true
restriction=all|offd|none
Restrictions due to symmetry for anisotropic B-factor refinement:
- all: all parameters (default)
- offd: off-diagonal only
- none: no restrictions
The target to be minimized is:
Target = sum(hkl) ( k1 exp(-b1 s^2/4) operand(set1) +
k2 exp(-b2 s^2/4) operand(set2) +
...
k20 exp(-b20 s^2/4) operand(set20) )
The sum is performed over selected reflections.
Optimization is performed by the method of least-squares.
If ki or bi are positive they are treated as fixed.
The results of optimization are returned in symbols:
$k1, $k2, $k3 .... $k20
$b1, $b2, $b3 .... $b20 for isotropic B-factors
$b2_11, $b2_12 ... $b_33 for anisotropic B-factors
Least squares minimization options:
ncyc=<integer>
Number of least-squares minimization cycles. Default=30
diag=<integer>
Diagonal approximation for least-squares matrix. Default=0
eps=<real>
Epsilon for convergence test. Default: 0.001
ksmin=<real>
The minimum kscale restraint allowed. Default=0.0
bmin=<real>
The minimum bscale restraint allowed. Default=-500.0
bmax=<real>
The maximum bscale restraint allowed. Default=500.0
uniform=k|b
Uniform=k: refine one uniform scale factor.
Uniform=b: refine one uniform B-factor.
Default=none
kinitial=<real>
The initial scale factor for all non-fixed scale factors. Default=1.0
binitial=<real>
The initial B-factor for all non-fixed B-factors. Default=0.0
Options for overall scale factors
resk=<real>
The resolution boundary for two overall scale factors. Default=0.0A
ffk1=<real>
Fixed overall scale factor for low resolution range. Default=0.0A
ffk2=<real>
Fixed overall scale factor for high resolution range. Default=0.0A