#!/bin/sh

set -e

# Convert MTZ file (including free R) to CNS format with anomalous data.
# F(+h +k +l) and F(-h -k -l) are reconstructed from FP and DP.
# CNS header lines are written automatically.

mtz2various hklin $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/toxd.hkl  <<+
LABIN  FP=FAU20 SIGFP=SIGFAU20 FREE=FreeR_flag DP=ANAU20 SIGDP=SIGANAU20
OUTPUT CNS
EXCL SIGP 0.01
END
+

# Convert MTZ file to user-defined format.
# MNFs in input file are output as -999.0 (default reflections are not output
# if they have a MNF entry).

mtz2various HKLIN $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/toxd.user  <<+
LABIN   FPH=FAU20 SIGFPH=SIGFAU20 FP=FTOXD3 SIGFP=SIGFTOXD3
OUTPUT USER '(3I4,4F10.1)'
MISS -999.0            # comment out -> reflections including MNFs not output
END
+

# Write out a reflection file of the squares of the isomorphous
# differences between a heavy atom dataset and a native one. The output
# can be used in SHELX to solve heavy atom locations by direct methods.

mtz2various HKLIN $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/toxd.shelx <<+
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 FPH=FAU20 SIGFPH=SIGFAU20
FSQUARED
SCALE .0001
OUTPUT SHELX
RESOLUTION 15.0 2.7
END
+

# Convert to user-defined format using dummy labels DUM1 etc

mtz2various HKLIN $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/junk.hkl <<EOF
OUTPUT USER '(3I4,6F10.2,I4)'
LABIN FP=FTOXD3  SIGFP=SIGFTOXD3 DUM1=ANAU20 DUM2=SIGANAU20 \
      DUM4=FAU20 DUM5=FMM11      IDUM1=FreeR_flag
END
EOF

# Convert to mmCIF format

mtz2various HKLIN $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/junk.cif <<EOF
OUTPUT CIF data_toxd
LABIN FP=FTOXD3  SIGFP=SIGFTOXD3 FREE=FreeR_flag
END
EOF
#