Exclude data range from XDS ASCII.HKL: Difference between revisions

Exclude data range from XDS ASCII.HKL (view source)

Revision as of 10:16, 5 July 2019

108 bytes added , 5 July 2019

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Kay

Bureaucrats

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 This is a jiffy (binaries for [ftp://turn5.biologie.uni-konstanz.de/pub/linux_bin/exclude_data_range_from_XDS_ASCII.HKL Linux] and [ftp://turn5.biologie.uni-konstanz.de/pub/mac_bin/exclude_data_range_from_XDS_ASCII.HKL Mac]) that removes reflections of a given frame range. The first and last frame of the range must be input. The program reads XDS_ASCII.HKL and writes XDS_ASCII.HKL.exclude_data_range . If several frame ranges should be removed, the program can be run repeatedly - but of course then the files must be renamed.
+Bad frames may e.g. be identified by [[xdscc12]].
 <pre>
-! purpose: remove data on bad frames (identified e.g. by xdscc12) from XDS_ASCII.HKL
+! purpose: remove data on bad frames from XDS_ASCII.HKL
 ! Kay Diederichs July 3, 2019
 PROGRAM main
        CHARACTER line*512
        INTEGER inunit,outunit,first,last,ier,ih,ik,il
-       REAL intensity,sigma,xd,yd,zd
+       REAL :: intensity,sigma,xd,yd,zd=0
        OPEN(NEWUNIT=inunit,FILE='XDS_ASCII.HKL',STATUS='old',ACTION='READ')
@@ Line 13: / Line 15: @@
        OPEN(NEWUNIT=outunit,FILE='XDS_ASCII.HKL.exclude_data_range',STATUS='unknown',ACTION='WRITE')
-! copy only lines that either cannot be read, or where ZD < first or ZD > last
+! copy only lines that either cannot be read, or where ZD < first-1 or ZD > last
+! (keep in mind that reflections of frame i have a ZD between i-1 and i)
        DO
-         READ(inunit,'(a)',end=99)line
+         READ(inunit,'(a)',end=99) line
          READ(line,*,iostat=ier) ih,ik,il,intensity,sigma,xd,yd,zd
-         IF (ier==0 .AND. zd>=first .AND. zd<=last) CYCLE
+         IF (ier==0 .AND. zd > first-1 .AND. zd < last) CYCLE
          WRITE(outunit,'(a)') TRIM(line)
        END DO