Name

Synopsis

hklout tal_001:060.mtz

Description

Keyworded Input

The program reads input reflection data file(s) and creates a single output reflection data file in mtz format. The basic functions are selected using the file control option specification keywords. The available keywords and options are: ADDBATCH, AXIS, CELL, CENTER, DETECTOR, DISTANCE, FILE, GO, IMAGE, MONITOR, ORIENTATION, PIXELSIZE, RESOLUTION, REINDEX, SCALE, SYMMETRY, TEMPLATE, TITLE, TYPE, WAVELENGTH, UMATRIX

Lines starting with "!" will be ignored.

ADDB*atch <batch_number>

This specifies the ‘batch’ number to add to existing batch numbers in the input file before writing them in the mtz output file.
Default: ADDBATCH 0

AXIS <a1> <a2> <a3>

Defines crystal goniostat of a single axis system. Only useful when writing full orientation blocks into mtz headers.
Default: AXIS 0 0 0

CELL <a> <b> <c> [<alpha> <beta> <gamma>]

Unit cell parameters in Ang, deg. Angles default to 90 degrees.
Default: none

CENT*er <pixels_x> <pixels_y>

Beam center x,y in pixel units. Only useful when writing full orientation blocks into mtz headers.
Default: taken from input file header

DETE*ctor <xmin> <xmax> <ymin> <ymax>

Limits of detector coordinates XDET, YDET. These are needed for the detector scaling options in Scala.
Default: taken from image header

DIST*ance <mm>

Distance crystal to detector in mm. Only useful when writing full orientation blocks into mtz headers.
Default: taken from input file header

IMAG*e <first> <last> START <phi> OSC <dphi>

Range of images to be processed. Works in conjunction with keyword TEMPLATE. The starting phi value <phi> and the Delta-PHI per image <dphi> are used for the orientation blocks in the mtz headers.
Default: no default

FILE <name>

Name of input file. If <name> contains extension .Fsq, .mean, .unmerged, asu or .dF, the input file type does not need to be given. Otherwise, use keyword TYPE to specify the file type.
Default: no default

MONI*tor <N>

Every <N>-th reflection is monitored (printed out).
Default: no monitoring

ORIE*ntation <phi1> <phi2> <phi3>

Missetting angles. Only useful when writing full orientation blocks into mtz headers.
Default: ORIENTATION 0 0 0

PIXE*lsize <mm>

Pixelsize in mm. Only useful when writing full orientation blocks into mtz headers.
Default: taken from input file header

REIN*dex <transformation>

<transformation> specifies how to transform the original indices for the output. It is specified in the form k,h,-l; h,-k,-h/2-1/2; etc.
Default: no transformation

RESO*lution <resmin> [<resmax>]

Rejects reflections outside the given resolution range in Ang.
Default: RESOL 999 0.1

SCAL*e <scale>

The input intensities are multiplied by <scale>.
Default: SCALE 1.0

SYMM*etry <number> or <name>

Space group of crystal.
Default: none

TEMPL*ate <string>

Name prototype of input files (.i files generated by marProcess). Typically something like ’xtal_###.i’ where # is any digit.
Default: no default

TITL*e <string>

Title for MTZ file.
Default: none

TYPE <type>

Type of input file. Can be one of the following:
AUTO, I, PROC or 4001 for the output files generated by marProcess
SUMP, FSQ, POST or 5001 for the output file generated by marPost

ASU, UNMERGED or 6001 for the ’asu’ or ’unmerged’ output file generated by marScale
MEAN, SCAL or 7001 for the ’mean’ output file generated by marScale
DF or ANO for the ’dF’ output file generated by marScale
Default: no default

UMAT*rix <x11> <x12> <x13> <x21> <x22> <x23> <x31> <x32> <x33>

3x3 U-matrix. Only useful when writing full orientation blocks into mtz headers.
Default: UMAT 1 0 0 0 1 0 0 0 1

WAVE*length <Angstroem>

Wavelength in Angstroem. Only useful when writing full orientation blocks into mtz headers.
Default: taken from input file header

END or RUN or GO

To finish input.

Input Files

Output Files

..
• Columns H, K, L, M/ISYM, BATCH, MPART, S, I, SIGI, IPR, SIGIPR, FRACTIONCALC, XDET, YDET, ROT, WIDTH, LP and FRACTIONCALC

.
• Columns H, K, L, M/ISYM, BATCH, MPART, I, SIGI, PHI, X, Y, SCALE and B

.
• Columns H, K, L, IMEAN, SIGIMEAN, I(+), SIGI(+), I(-) and SIGI(-)

Examples

mar2mtz hklout A_001:030.mtz

image

symmetry

cell

end

mar2mtz hklout sumparts.mtz

image

symmetry

cell

end

See Also

Author

Copyright

Address

Table of Contents

• Name
• Synopsis
• Description
• Keyworded Input
• Input Files
• Output Files
• Examples
• See Also
• Author
• Copyright
• Address