DTREK2MTZ (CCP4: Supported Program)

NAME

dtrek2mtz - converts d*trek scalemerge output into MTZ format.

SYNOPSIS

dtrek2mtz HKLIN foo.dat HKLOUT foo.mtz
[Keyworded input]

DESCRIPTION

This program converts merged data from d*trek into an MTZ format. After the conversion use TRUNCATE to convert the Is into Fs. Finally, CAD (or sortmtz) should be run to sort the data and put it into the correct asymmetric unit for CCP4.

Assumption: if I+ and I- are on separate lines, then I- appears first. This assumption is checked and a count of the failure of the assumption is output AND I+/I- are swapped. BUT if this happens, you should be very wary of the result mtz file since d*TREK designates I+ and I- properly.

These are converted to the weighted means Imean and SigImean

  Imean = (I+/SIGI+  +  I-/SIGI-) / (1/SIGI+  +  1/SIGI-)
  SigImean = 1 / (1/SIGI+  +  1/SIGI-)

Data Harvesting

Data harvesting (and some other functionality) relies on the existence of appropriate project and dataset names, and these should be assigned in DTREK2MTZ using the PNAME and DNAME keywords. These will be written to the the output MTZ file, and be inherited by subsequent programs.

INPUT/OUTPUT FILES

HKLIN

is the input ASCII reflectionlist file from d*trek. The d*TREK reflection list file usually starts like this:

    nNumIntCols nNumFloatCols nNumStringCols
    column_names
    ...
    4   0   3 51178.9  2796.6

In the absence of anomalous data there should be 5 columns H, K, L, I and SIGI, and with anomalous data there should be 7 columns H, K, L, I+, SIGI+, I- and SIGI-.

HKLOUT

is the output MTZ file containing labels H, K, L, IMEAN, SIGIMEAN and if anomalous data is present I(+), SIGI(+), I(-), SIGI(-) as well.

KEYWORDED INPUT

Available keywords are:

ANOMALOUS, CELL, DNAME (DATA), END, MONITOR, PNAME (PROJECT), REJECT, RESOLUTION, SCALE, SYMMETRY, TITLE

The CELL parameters and SYMMETRY are compulsory keyword.

PNAME <projectname>

[default: 'unknown']
Project Name used for Data Harvesting. This keyword is not compulsory, but is advisable to obtain a sensible name.
A dataset, as listed in the MTZ header, is specified by a project-name/dataset-name pair. The project-name specifies a particular structure solution project, while the dataset-name specifies a particular dataset contributing to the structure solution. An entry in the PNAME keyword should therefore be accompanied by a corresponding entry in the DNAME keyword.

DNAME <datasetname>

[default: 'unknown<ddmmyy>']
Dataset Name used for Data Harvesting. This keyword is not compulsory, but is advisable to obtain a sensible name rather than 'unknown<ddmmyy>' (where <ddmmyy> is the date, with no spaces).
A dataset, as listed in the MTZ header, is specified by a project-name/dataset-name pair. The project-name specifies a particular structure solution project, while the dataset-name specifies a particular dataset contributing to the structure solution. An entry in the DNAME keyword should therefore be accompanied by a corresponding entry in the PNAME keyword.

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

The cell dimensions in Angstroms and degrees. As the d*trek reflection list file does not include the cell dimensions this keyword is compulsory. The angles default to 90 degrees.

ANOMALOUS YES | NO

Specify whether or not input file contains anomalous data. Defaults to YES.

MONITOR <nmon>

Monitors the <nmon>th reflection and writes it to the output stream. The default is every 1000th reflection.

REJECT <h k l>

If specified then the specific hkl will not be written to the MTZ file.

RESOLUTION <maxres> <minres>

If specified then the all reflections outside the range will be excluded from the MTZ file. The limits can be given in either order and in Angstrom or SineSquared(theta)/LamdaSquared units. The default is that all reflections are output.

SCALE <scale>

All intensities and their sigmas will be scaled by <scale>. The default is 1.0.

SYMMETRY <SG name|SG number>

This keyword is compulsory and can be given as the space group name or number.

TITLE <string>

This title will become the title/history in the MTZ file.

END

Terminates the keyword input. Must be last keyword.

AUTHOR

J. W. Pflugrath (Dec. 1999) Modified from SCALEPACK2MTZ