2,684
edits
XSCALE ISOCLUSTER: Difference between revisions
Jump to navigation
Jump to search
no edit summary
(→Usage) |
No edit summary |
||
| Line 49: | Line 49: | ||
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: | 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> | <pre> | ||
UNIT_CELL_CONSTANTS= | UNIT_CELL_CONSTANTS= 88.740 88.740 104.930 90.000 90.000 120.000 | ||
SPACE_GROUP_NUMBER= | SPACE_GROUP_NUMBER= 152 | ||
OUTPUT_FILE=XSCALE.1.HKL | OUTPUT_FILE=XSCALE.1.HKL | ||
SAVE_CORRECTION_IMAGES=FALSE | SAVE_CORRECTION_IMAGES=FALSE | ||
WFAC1=1 | PRINT_CORRELATIONS=FALSE | ||
INPUT_FILE=../ | WFAC1=1.25 ! XDS/XSCALE defaults are 1.0/1.5 | ||
!new, old ISET= 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 | !INCLUDE_RESOLUTION_RANGE=00 00 | ||
INPUT_FILE=../ | WEIGHT= 1.000 | ||
!new, old ISET= 2 | 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 | !INCLUDE_RESOLUTION_RANGE=00 00 | ||
INPUT_FILE=../ | WEIGHT= 1.001 | ||
!new, old ISET= 3 | 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 | !INCLUDE_RESOLUTION_RANGE=00 00 | ||
WEIGHT= 1.001 | |||
INPUT_FILE=../xds_ss091a11chip/121_126/XDS_ASCII.HKL | |||
!new, old ISET= 4 14 length=CC*,angle,cluster= 0.602 22.8 1 | |||
INPUT_FILE=../ | |||
!new, old ISET= | |||
!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, '' | 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 == | == Notes == | ||