#!/bin/sh

# Examples of using CAD to change dataset info
# in rnase example data

# 1. Simple re-naming of crystals and datasets

cad hklin1 $CEXAM/rnase/rnase25.mtz \
    hklout $CCP4_SCR/rnase_25_drename.mtz <<eof-cad
TITLE Changing crystal and dataset names
LABIN FILE_NUMBER 1 ALL
DRENAME FILE_NUMBER 1 RNASE3 DERIV_HG RNASE-HG HG-DERIV
DRENAME FILE_NUMBER 1 RNASE4 DERIV_PT RNASE-PT PT-DERIV
DRENAME FILE_NUMBER 1 RNASE5 DERIV_I RNASE-I I-DERIV
END
eof-cad

# 2. Adding wavelengths to dataset headers

cad hklin1 $CEXAM/rnase/rnase18.mtz \
    hklout $CCP4_SCR/rnase_18_wavel.mtz <<eof-cad
TITLE Adding wavelengths
LABIN FILE_NUMBER 1 ALL
DWAVE FILE_NUMBER 1 RNASE NATIVE 1.488
DWAVE FILE_NUMBER 1 RNASE3GMP COMPLEX 1.542
DWAVE FILE_NUMBER 1 RNASE2GMP COMPLEX 1.542
END
eof-cad

# 3. Moving a column from one dataset to another.
#    This example adds FreeR_flag to the base dataset HKL_base - this
#    may or may not be appropriate

cad hklin1 $CEXAM/rnase/rnase25.mtz \
    hklout $CCP4_SCR/rnase_25_movecol.mtz <<eof-cad
TITLE Move FreeR_flag to HKL_base
LABIN FILE_NUMBER 1 -
    E1=FNAT E2=SIGFNAT E3=FHG2 E4=SDFHG2 -
    E5=FHG2DEL E6=SDFHG2DEL E7=FPTNCD25 -
    E8=SIGFPTNCD25 E9=DELFPTNCD25 -
    E10=SIGDELFPTNCD25 E11=FIOD25 E12=SIGFIOD25 -
    E13=DELFIOD25 E14=SIGDELFIOD25 E15=FreeR_flag
XNAME FILE_NUMBER 1 E15=HKL_base
DNAME FILE_NUMBER 1 E15=HKL_base
END
eof-cad
#