MTZMADMOD (CCP4: Supported Program)

NAME

mtzMADmod - Generate F+/F- or F/D from other for anomalous data.

SYNOPSIS

mtzMADmod hklin foo_in.mtz hklout foo_out.mtz
[Keyworded input]

DESCRIPTION

When anomalous data is present, the program TRUNCATE outputs both the columns F+/F- (structure factor amplitudes for hkl and its Friedel mate -h-k-l) and the columns F/D (mean structure factor amplitude and anomalous difference), amongst others. However, in some cases, an MTZ file may only contain one, and it may be necessary to derive the other. That is the purpose of mtzMADmod.

If the input file contains F+/F- (as specified on the LABIN line; up to 20 column pairs can be given), then F/D are derived as:


    F = 0.5*( F(+) + F(-) )
    D = F(+) - F(-)

The corresponding standard deviations are:


    SIGF = 0.5*SIGD
    SIGD = sqrt( SIGF(+)**2 + SIGF(-)**2 )

Alternatively, if the input file contains F/D (as specified on the LABIN line; up to 20 column pairs can be given), then F+/F- are derived as:


    F(+) = F + 0.5*D
    F(-) = F - 0.5*D

The corresponding standard deviations are:


    SIGF(+) = sqrt( SIGF**2 + 0.25*SIGD**2 )
    SIGF(-) = SIGF(+)

KEYWORDED INPUT

The various data control lines are identified by keywords, those available being:

END, LABIN(compulsory), LABOUT, TITLE

LABIN <program label>=<file label>

(Compulsory.) A line giving the labels of the input columns from HKLIN to be converted. Only the columns specified will be converted. The allowed program labels are Fi SIGFi Di SIGDi (i=1,20) or Fi(+) SIGFi(+) Fi(-) SIGFi(-) (i=1,20).

Note that the column types of Fi SIGFi Di SIGDi Fi(+) SIGFi(+) Fi(-) SIGFi(-) should be 'F','Q','D','Q','G','L','G','L' respectively.

LABOUT <program label>=<file label>

A line giving the labels of the output columns for HKLOUT. The program labels are Fi SIGFi Di SIGDi Fi(+) SIGFi(+) Fi(-) SIGFi(-) (i=1,20).

TITLE <title>

Title to be used in output log file and in output hkl file.

END

Terminate input.

INPUT AND OUTPUT FILES

The input files are

Control data: Keyworded input.
HKLIN: The input reflection data file in standard MTZ format.

The output files are

HKLOUT: The output reflection data file in standard MTZ format.

EXAMPLES

Deriving F+/F- columns from F/D columns for 4 wavelength MAD dataset:


mtzMADmod \
hklin yb_l1234.mtz \
hklout yb_l1234_pm.mtz <<eof
LABI -
     F1=FYBL1 SIGF1=SFYBL1 D1=DYBL1 SIGD1=SDYBL1  -
     F2=FYBL2 SIGF2=SFYBL2 D2=DYBL2 SIGD2=SDYBL2  -
     F3=FYBL3 SIGF3=SFYBL3 D3=DYBL3 SIGD3=SDYBL3  -
     F4=FYBL4 SIGF4=SFYBL4 D4=DYBL4 SIGD4=SDYBL4 
LABO -
     F1(+)=F_YBL+1 SIGF1(+)=SIGF_YBL+1 F1(-)=F_YBL-1 SIGF1(-)=SIGF_YBL-1   -
     F2(+)=F_YBL+2 SIGF2(+)=SIGF_YBL+2 F2(-)=F_YBL-2 SIGF2(-)=SIGF_YBL-2   -
     F3(+)=F_YBL+3 SIGF3(+)=SIGF_YBL+3 F3(-)=F_YBL-3 SIGF3(-)=SIGF_YBL-3   -
     F4(+)=F_YBL+4 SIGF4(+)=SIGF_YBL+4 F4(-)=F_YBL-4 SIGF4(-)=SIGF_YBL-4  
END
eof

Simple unix example script found in $CEXAM/unix/runnable/

mtzMADmod.exam

AUTHOR

Eleanor Dodson, York University