#!/bin/sh
#  Standard program for reading ASCII files to MTZ.
#  Number of columns is derived from LABOUT line.
#  Remember all input data must be separated by space unless you
#  specify a FORMAT (as below).
#
# You will need to run cad too - your data will need to be sorted and
# may not be in the conventional CCP4 asymmetric unit.
#

if test ! -f $CCP4_SCR/toxd.hkl; then
  echo '! run mtz2various.exam first' 1>&2
  exit 1
fi

# this was changed from Xplor format - hope its ok
# Convert CNS formatted file from mtz2various back to mtz.

f2mtz HKLIN $CCP4_SCR/toxd.hkl HKLOUT $CCP4_SCR/junk_hkl <<+
SKIP 5 # Miss out 5 lines of header
TITLE CNS to MTZ
NAME PROJECT TOXD CRYSTAL DERIV_AU DATASET DERIV_AU
CELL 73.58   38.73   23.19 # angles default to 90
LABOUT H   K  L   FAU20  PHIB  SIGFAU20 FreeRflag 
CTYPE  H   H  H   F      P     Q        X  # X is special free R type
# remove the leading "1x" in the format iff your fortran system obeys
# carriage-control (thus there isn't a leading space in the mtz2various 
# output).  (This may not be canonical X-PLOR format -- your mileage may
# vary with the input FORMAT and column specifications.)
FORMAT '(1X,5X,3F5.0,6X,F10.1,F10.1,7X,F10.2,6X,F6.0)'
# An example input line starts immediately after the #:
#  INDE     0    6    2 FOBS=    4661.0       0.0 SIGMA=     94.00 TEST=    11
SYMM 19
+

# Convert file from mtz2various with OUTPUT USER.

f2mtz HKLIN $CCP4_SCR/toxd.user HKLOUT $CCP4_SCR/junk_user <<+
TITLE USER to MTZ
NAME PROJECT TOXD CRYSTAL NATIVE DATASET NATIVE
CELL 73.58   38.73   23.19 # angles default to 90
LABOUT H  K  L  FAU20 SIGFAU20 FTOXD3 SIGFTOXD3
CTYPE  H  H  H  F     Q        F      Q
FORMAT '(3F4.0,4F10.1)'
SYMM 19
+

# We now need to correct the dataset information, since we have
# read in two datasets simultaneously - it would have been better
# to convert them separately!

cad HKLIN1 $CCP4_SCR/junk_user HKLOUT $CCP4_SCR/junk_user_1 <<EOF
LABIN FILE 1 E1=FTOXD3 E2=SIGFTOXD3 E3=FAU20 E4=SIGFAU20
XNAME FILE 1 E3=DERIV_AU E4=DERIV_AU
DNAME FILE 1 E3=DERIV_AU E4=DERIV_AU
END
EOF