#!/bin/sh -e
#
# Examples converting MTZ to mmCIF using MTZ2CIF
#
# 1. Single dataset
#
mtz2cif HKLIN $CEXAM/toxd/toxd.mtz HKLOUT $CCP4_SCR/toxd.cif <<EOF
DATABLOCK data_toxd
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 FREE=FreeR_flag
END
EOF
#
# 2. Multiple datasets
#
mtz2cif HKLIN $CEXAM/rnase/rnase25.mtz HKLOUT $CCP4_SCR/rnase.cif <<EOF
DATABLOCK data_rnase
LABIN FP=FNAT SIGFP=SIGFNAT FREE=FreeR_flag
LABIN FP=FHG2 SIGFP=SDFHG2
LABIN FP=FPTNCD25 SIGFP=SIGFPTNCD25
LABIN FP=FIOD25 SIGFP=SIGFIOD25
END
EOF