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XSCALE ISOCLUSTER: Difference between revisions
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!new, old ISET= 6 4 strength,dist,cluster= 0.678 0.223 1 | !new, old ISET= 6 4 strength,dist,cluster= 0.678 0.223 1 | ||
!INCLUDE_RESOLUTION_RANGE=00 00 | !INCLUDE_RESOLUTION_RANGE=00 00 | ||
INPUT_FILE=../x6 | INPUT_FILE=../x6/XDS_ASCII.HKL | ||
!new, old ISET= 7 5 strength,dist,cluster= 0.788 0.406 1 | !new, old ISET= 7 5 strength,dist,cluster= 0.788 0.406 1 | ||
!INCLUDE_RESOLUTION_RANGE=00 00 | !INCLUDE_RESOLUTION_RANGE=00 00 | ||
</pre> | </pre> | ||
Each INPUT_FILE line is followed by a comment line. In this, the first two numbers (''new'' and ''old'') refer to the numbering of datasets in the resulting XSCALE.#.INP, ''versus'' that in the original XSCALE.INP (which produced XSCALE_FILE). Then, ''dist'' refers to arccosine of the angle (e.g. a value of 1.57 would mean 90 degrees) to the center of the cluster (the lower the better/closer), ''strength'' refers to vector length which is inversely proportional to the random noise in a data set, and ''cluster'', if negative, identifies a dataset that is outside the core of the cluster. To select good datasets and reject bad ones, the user may comment out INPUT_FILE lines which refer to datasets that are far away in angle or outside the core of the cluster. | Each INPUT_FILE line is followed by a comment line. In this, the first two numbers (''new'' and ''old'') refer to the numbering of datasets in the resulting XSCALE.#.INP, ''versus'' that in the original XSCALE.INP (which produced XSCALE_FILE). Then, ''dist'' refers to arccosine of the angle (e.g. a value of 1.57 would mean 90 degrees) to the center of the cluster (the lower the better/closer), ''strength'' refers to vector length which is inversely proportional to the random noise in a data set, and ''cluster'', if negative, identifies a dataset that is outside the core of the cluster. To select good datasets and reject bad ones, the user may comment out INPUT_FILE lines which refer to datasets that are far away in angle or outside the core of the cluster. Furthermore, resolution ranges may be specified, possibly based on the output of [[XDSCC12]]. | ||
== Notes == | == Notes == | ||