#!/bin/sh
# awa 970404 version 1.1
#
# Taken from the example in documentation in ccp4 v3.2
#

#
# Combining several files with two CAD jobs and MTZUTILS
#

# If you try to sort a lot of input columns in CAD, 
# it can get fatigued. MTZUTILS does no
# t have the SORT step,
# so this could save some time. 

#
# Part a) 
#
    cad     hklin1   ../mtz/swift/pa_new2.mtz 
            hklin2  ../mtz/swift/new_cispt.mtz.mtz  
            hklout  ../mtz/swift/deriv_nat_cad_12.mtz 
           <<eof-cad
    CELL  51.94 64.63 75.73 100.16 111.41 106.10
    RESOLUTION OVERALL 100000.0  1.0
    SYMMETRY 1
    TITLE Combining Pt2, Pt4, Os2 and Shhg2 (native F_V4)

    SCAL  FILE 1  10.0

    LABIN  FILE 1  E1=F     E2=SIGF   
    CTYP   FILE 1  E1=F     E2=Q
    LABOUT FILE 1  E1=F_V4  E2=SIGF_V4

    LABIN FILE 2  E1=FPT2 E2=SIGFPT2    E3=DELAPT2 E4=SGDLAPT2
    CTYP  FILE 2  E1=F     E2=Q           E3=D        E4=Q

    END
    eof-cad

#
# Part b)
#
    cad     
            hklin1  ../mtz/swift/pt4_1.mtz 
            hklin2  ../mtz/swift/anisoscall_hi.mtz 
            hklin3  ../mtz/swift/os2.mtz 
            hklout  ../mtz/swift/deriv_nat_cad_345.mtz 
           &lt;&lt;eof-cad
    CELL  51.94 64.63 75.73 100.16 111.41 106.10
    RESOLUTION OVERALL 100000.0  1.0
    SYMMETRY 1
    TITLE Combining Pt2, Pt4, Os2 and Shhg2 (native F_V4)

    SCAL  FILE 1  10.0

    LABIN FILE 1  E1=FPT4 E2=SIGFPT4    E3=DELAPT4 E4=SGDLAPT4
    CTYP  FILE 1  E1=F     E2=Q           E3=D        E4=Q

    LABIN FILE 2  E1=FSHGV2  E2=SGFSHGV2  E3=DELSHGV2 E4=SGDLSHGV2
    CTYP  FILE 2  E1=F       E2=Q         E3=D        E4=Q

    LABIN FILE 3  E1=FOS2   E2=SIGFOS2  E3=DELOS2 E4=SGDELOS2
    CTYP  FILE 3  E1=F      E2=Q        E3=D      E4=Q

    END
    eof-cad

#
# Part c)
#
    mtzutils     
            hklin1  ../mtz/swift/deriv_nat_cad_12.mtz 
            hklin2  ../mtz/swift/deriv_nat_cad_345.mtz 
            hklout  ../mtz/swift/deriv_nat_cad.mtz 
           &lt;&lt;eof-cad
    MERGE
    RUN
    eof-cad