!*****************************************************************************
! XDSCONV converts XDS-files to serve as input to a variety of
! structure solution and refinement program packages.
! It can produce files in the following format :
!    CCP4     amplitudes and their anomalous differences for the CCP4 package
!    CCP4_F   amplitudes {F,F(+),F(-)} for the CCP4 package
!    CCP4_I   intensities {IMEAN,I(+),I(-)} for use by CCP4's 'truncate'
!    CNS      structure factor amplitudes for the CNS (X-PLOR) package
!    SHELX    intensities for use by the SHELX package
!    XtalView structure factor amplitudes for use by XtalView
! For details see chapter 'XDSVONV:Output formats' of the XDS documentation.
!
! The converted XDS reflection files may inherit test-reflections previously
! used for calculation of the free R-factor by any of the packages.
! If required, XDSCONV also converts intensities to structure factors.
!
! XDSCONV.INP contains named parameters and their values for running XDSCONV.
! Characters in a line to the right of an exclamation mark are comment.
! NOTE: Each input line has 80 characters. Parameters and values placed
!       outside this range become invisible to XDSCONV.
!
!
! EXAMPLE of XDSCONV.INP for converting MAD data sets to CNS input format
! =======================================================================
!
!Assume that three data sets collected from a selenomethionyl protein
!crystal at different wavelengths are available from a previous run of
!the scaling program XSCALE (XSCALE output data sets fae-ip.ahkl,
!fae-pk.ahkl, and fae-rm.ahkl; see example in the xscale documentation).
!Each of the three intensity data sets is converted by a separate run
!of XDSCONV into a structure factor data set in a format acceptable to
!CNS. The input parameter values for XDSCONV.INP are shown below for
!the conversion fae-ip.ahkl --> fae-ip.cv . In a similar way the other two
!data sets, fae-pk.cv and fae-rm.cv, are obtained by running XDSCONV after
!the appropriate changes to XDSCONV.INP have been made. The converted files
!fae-ip.cv, fae-pk.cv, and fae-rm.cv may then be used directly for input to
!CNS (CNS input file "merge.inp").
!*****************************************************************************
!name and format (optional) of XDS-file
INPUT_FILE=fae-ip.ahkl !XDS_ASCII UNIQUE OLDHKL ANOMAL NORMAL

!File-name and output format suitable for target software-package
OUTPUT_FILE=fae-ip.cv  CNS !CCP4 CCP4_F CCP4_I SHELX XtalView

!This creates new test-reflections from a fraction of the input reflections
!GENERATE_FRACTION_OF_TEST_REFLECTIONS=0.05

!If you want to keep old test-reflections (all or only a fraction of them)
!INHERIT_TEST_REFLECTIONS_FROM_FILE=old.hkl SHELX
!INHERIT_FRACTION_OF_TEST_REFLECTIONS=1.0 !Default is to keep them all (1.0)

!Specify whether intensity data obey Wilson statistics or not. Optional.
!WILSON_STATISTICS=FALSE !TRUE   !Default is TRUE

!This omits reflections with I/sigma(I) below a specified cut-off
!NEGATIVE_INTENSITY_CUTOFF=-3

!SPACE_GROUP_NUMBER=19  !if omitted taken from header of input file
!UNIT_CELL_CONSTANTS=65.46 108.41 113.15   90.000  90.000  90.000
!FRIEDEL'S_LAW=FALSE !TRUE
!INCLUDE_RESOLUTION_RANGE=20 1.6
!MERGE=FALSE !TRUE