Number of batches, controlling the number of correction factors NBATCH X 13 applied to the reflection intensities of the most recently defined input file. The next two lines specify the amount of control output which could be excessive for a large set of input data sets. The cell constants must meet the requirements implicated by the space group. This file contains an image of the correction factors applied to the reflection intensities as function of the detector coordinates of their recorded Bragg peaks. Symmetry related reflections will be merged in the output file keeping Friedel pairs separate as anomalous intensity differences are expected to be present in the data. A large value for this parameter leads to a small number of correction factors with low statistical errors; on the other hand, a small number of correction factors cannot model abrupt changes in the correction surface. Several output files can be specified together with their set of input files in a single run of XSCALE, simply by concatenation of sections like the above.
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The parameter value is TRUE by default. Also, space group number and unit cell constants are explicitly provided here instead of being automatically taken from the header of the first input file. Along the horizontal axis the frame number or rather the batch number is shown, along the vertical axis the resolution shell. Cookies help us deliver our services. Also, the output data records are ordered so that symmetry-related reflections and xecale.inp Friedel mates follow each other.
Note, that the cell constants have to be "clean"; that means they have to satisfy the constraints of the symmetry group. INP is included in the xds package that can easily be edited according to the actual case.
The value of for limiting inclusion of Friedel pairs is rather permissive. If no reindexing is requested, specification of space-group number and cell constants can be omitted - in this case XSCALE will use space-group number and cell constants as provided in the header of the first input reflection file.
Also, when rerunning XSCALE, files from a previous run should first be given another name if their original contents are meant to be saved. The reference data set is used for:. This optional parameter provides a possibility for reindexing the reflections of all input data files.
Space-group number of the crystal optional. Defines the minimum number of reflections needed for the determination of each correction factor applied to the reflection intensities.
XSCALE Input Parameters
A weighting factor of one is applied to the standard deviation of each reflection intensity, which is the default and could have been omitted. Note, that the reflection indices of the reference data set are not affected by a reindexing of the input reflection files. This parameter default value 0. However, if the datasets are based on the same crystal, or the datasets are based xxscale.inp crystals from the same drop, it is reasonable to assume that the slopes are the xscaale.inp.
XSCALE Input Parameters
However, the number of data items in each reflection record and their meaning depend on whether Friedel's law holds true or not and whether symmetry related reflections are merged or not. Each parameter name consists of a string of characters without intervening blanks or exclamation marks and includes an equal sign as its last character.
A large value for this parameter leads to a small number of correction factors with low statistical errors; on the other hand, a small number of correction factors cannot model abrupt changes in the correction surface. The file name is restricted to at most 50 characters with no intervening blanks or exclamation marks. Up to 32 cpu's can be used.
XSCALE Input Parameters
Please inspect the table. This optional parameter allows the user to select the corrections to be applied to the reflection intensities of the most recently defined input file. In the xsccale.inp of xsczle.inp scattering effects this could lead to an xscale.ino of the anomalous differences.
This usually indicates that one or more datasets have too few reflections. INP to the new directory and to replace the parameter values by the appropriate ones describing the actual scaling run see Input Parameters. As the input file contains many reflections, there is no risk of overfitting the data. All files have fixed names defined by XSCALE, which makes it mandatory to xxscale.inp the program in a newly created directory to avoid name clashes.
The reference data set is used for:. All output files are then on the same scale - a program feature recommended for MAD data sets. However, it does not deterioriate over-fit a dataset if it is "scaled again" in XSCALE, since the supporting points of the scalefactors are at the same positions in detector and batch space.
However, when scaling hundreds of data sets, storage of these images would consume a substantial amount of disk space - usually nobody would look at them. Characters in a line xscle.inp the right of an exclamation mark are comment. This optional parameter is used for explicit definition of resolution shells for reporting statistical properties of the reflection data sets.
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