In the final step the refined values are fixed and only origin and orientation are optimized for all segments that have registered at least strong reflections and are not explicitly specified to be treated differently. A reciprocal lattice point crosses the Ewald sphere by the shortest route if the crystal rotates about a virtual axis perpendicular to both the diffracted and incident beam wave vectors. Cut-off value defining the integration region in the learned reflection profiles. In the presence of anomalous scattering effects this could lead to an underestimate of the anomalous differences. Up to 99 jobs are allowed. A parameter value of zero indicates that space group and cell parameters are unknown. The rectangle is specified by 4 numbers, namely the coordinates X1,X2 defining the X-interval and the coordinates Y1,Y2 defining the Y-interval pixel.
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An arbitrary number of such parameters can be specified in XDS. This allows you to remove a rectangle from the trusted detector plane. This special software must be provided by the detector manufacturer and is independent from XDS.
The default value of the parameter is: Characters in a line to the right of an exclamation mark are comment. However, it is better to specify the correct spindle angle as this allows you to use absolute phi -angles when moving the crystal to the starting position for optimal data collection predicted by XPLAN. In this case an initial lattice basis is derived xdsinp clusters of short difference vectors computed from the observed spots.
The default value of the parameter is 0. These parameter values define the number of sampling points used for representing reflection profiles.
Generate - XDSwiki
Some amount of "overcommiting of resources" is OK, i. It may happen that the roots of the subtrees differ by a constant vector offset in reciprocal space. You may specify here the file name of previously measured data from the same crystal form. The parameters specifying segment values are default and could have been omitted from XDS.
For detectors with no read-out noise like the PILATUS an optimal choice for the oscillation range would match half of the crystal's mosaicity defined as the standard deviation of the reflecting range. The statistics is reported only.
Profile fitting is used by default; alternatively integration can be carried out by straight summation.
Generate XDS.INP
Smaller pixel values in a data image are considered as invalid not scanned. If a pixel contents exceeds this maximum value the pixel is overloaded; a reflection is overloaded if it includes one or more overloaded pixels. File name, access, and format of a dark-current non-Xray background image. Maximum radius of a difference vector cluster pixel units. An arbitrary number default 0 of these parameters may be xds.np.
In principle, knowledge of the "true" spindle dial setting is not necessary and any fantasy value would work equally well.
XDS Input Parameters
Each reflection record of this file consists of the reflection indices h, k, l and possibly other information that will be ignored. On a Mac which does not seem to have wgetone could try.
A parameter value of zero indicates that space group and cell parameters are unknown. Each reflection is mapped onto the surface of the Ewald sphere, the gamma-direction is along the shortest route when the reflection moves through the sphere for details see reference 2.
Default starting values are provided by the XDS. Grid distance mm between brass-plate holes. Characters in a line to the right of an exclamation mark are comment.
Reflections h, k, l and -h,-k,-l sds.inp considered to be equivalent. The cell constants must meet the requirements implicated by the space group. This file, generated in the CORRECT step of XDS, contains an image of the correction factors applied to the reflection intensities as function of the detector coordinates of their recorded Bragg peaks.
Fraction of intensity loss per mm due to xds.ihp absorption. XDS will determine the parameter values unless specified by the user.
As a consequence, for an unknown space group, the reference data will be ignored.
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