Exclude data range from XDS ASCII.HKL: Difference between revisions
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Created page with "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/ma..." |
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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. | 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> | <pre> | ||
! purpose: remove data on bad frames | ! purpose: remove data on bad frames from XDS_ASCII.HKL | ||
! Kay Diederichs July 3, 2019 | ! Kay Diederichs July 3, 2019 | ||
PROGRAM main | PROGRAM main | ||
CHARACTER line*512 | CHARACTER line*512 | ||
INTEGER inunit,outunit,first,last,ier,ih,ik,il | 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') | 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') | 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 | 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 | READ(line,*,iostat=ier) ih,ik,il,intensity,sigma,xd,yd,zd | ||
IF (ier==0 .AND. zd> | IF (ier==0 .AND. zd > first-1 .AND. zd < last) CYCLE | ||
WRITE(outunit,'(a)') TRIM(line) | WRITE(outunit,'(a)') TRIM(line) | ||
END DO | END DO | ||
Revision as of 09:16, 5 July 2019
This is a jiffy (binaries for Linux and 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.
! 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=0
OPEN(NEWUNIT=inunit,FILE='XDS_ASCII.HKL',STATUS='old',ACTION='READ')
PRINT*,'first and last frame of range that should be excluded?'
READ*,first,last
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-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(line,*,iostat=ier) ih,ik,il,intensity,sigma,xd,yd,zd
IF (ier==0 .AND. zd > first-1 .AND. zd < last) CYCLE
WRITE(outunit,'(a)') TRIM(line)
END DO
99 STOP
END PROGRAM main