XSCALE ISOCLUSTER: Difference between revisions

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XSCALE ISOCLUSTER (view source)

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 The console output gives informational and error messages. Each file XSCALE.x.INP enumerates the contributing INPUT_FILEs in the order of increasing angular distance. Example:
 <pre>
-UNIT_CELL_CONSTANTS=  91.490  91.490   68.790   90.000   90.000  120.000
+UNIT_CELL_CONSTANTS=   88.740   88.740  104.930   90.000   90.000  120.000
-SPACE_GROUP_NUMBER= 145
+SPACE_GROUP_NUMBER= 152
 OUTPUT_FILE=XSCALE.1.HKL
-FRIEDEL'S_LAW=FALSE
 SAVE_CORRECTION_IMAGES=FALSE
-WFAC1=1
+PRINT_CORRELATIONS=FALSE
-INPUT_FILE=../x4/XDS_ASCII.HKL
+WFAC1=1.25 ! XDS/XSCALE defaults are 1.0/1.5
-!new, old ISET=      1      3 strength,dist,cluster=     0.855     0.035      1
+INPUT_FILE=../xds_ss091d3chip/1501_1506/XDS_ASCII.HKL
+!new, old ISET=      1    134 length=CC*,angle,cluster=     0.120     0.4      1
 !INCLUDE_RESOLUTION_RANGE=00 00
-INPUT_FILE=../x3/XDS_ASCII.HKL
+WEIGHT=     1.000
-!new, old ISET=      2      2 strength,dist,cluster=     0.861     0.045      1
+INPUT_FILE=../xds_ss091c10chip/2281_2286/XDS_ASCII.HKL
+!new, old ISET=      2     96 length=CC*,angle,cluster=     0.922     1.9      1
 !INCLUDE_RESOLUTION_RANGE=00 00
-INPUT_FILE=../x9/XDS_ASCII.HKL
+WEIGHT=     1.001
-!new, old ISET=      3      7 strength,dist,cluster=     0.852     0.112      1
+INPUT_FILE=../xds_ss091b11chip/751_756/XDS_ASCII.HKL
+!new, old ISET=      3     46 length=CC*,angle,cluster=     0.556     2.1      1
 !INCLUDE_RESOLUTION_RANGE=00 00
-INPUT_FILE=../x7/XDS_ASCII.HKL
+WEIGHT=     1.001
-!new, old ISET=      4      6 strength,dist,cluster=     0.902     0.155      1
+INPUT_FILE=../xds_ss091a11chip/121_126/XDS_ASCII.HKL
-!INCLUDE_RESOLUTION_RANGE=00 00
+!new, old ISET=      4     14 length=CC*,angle,cluster=     0.602    22.8      1
-INPUT_FILE=../x1/XDS_ASCII.HKL
-!new, old ISET=      5      1 strength,dist,cluster=     0.749     0.173      1
-!INCLUDE_RESOLUTION_RANGE=00 00
-INPUT_FILE=../x5/XDS_ASCII.HKL
-!new, old ISET=      6      4 strength,dist,cluster=     0.678     0.223      1
-!INCLUDE_RESOLUTION_RANGE=00 00
-INPUT_FILE=../x6/XDS_ASCII.HKL
-!new, old ISET=      7      5 strength,dist,cluster=     0.788     0.406      1
 !INCLUDE_RESOLUTION_RANGE=00 00
+...
 </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. Furthermore, resolution ranges may be specified, possibly based on the output of [[XDSCC12]].
+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, ''length=CC*,angle,cluster'' refers to vector length which is inversely proportional to the random noise in a data set, to the angle (in degrees) to the center of the cluster (the lower the better/closer), and to ''cluster'', which 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 ==