MTZDUMP (CCP4: Supported Program)

NAME

SYNOPSIS

mtzdump hklin foo.mtz
[Keyworded input]

DESCRIPTION

MTZDUMP is used to give a file dump of a standard `MTZ' reflection data file. The file header information is printed followed by a summary of the reflection data which gives, for each data column, the following information:

Column number

Sort order (asc=ascending, desc=descending, both=all values the

Minimum value present

Maximum value present

Number of missing values present (identified by MNF)

Percentage completeness i.e. (measured/(measured + missing)) x 100

Average value excluding missing values

Average absolute value excluding missing values

Low resolution limit of data present

High resolution limit of data present

Column type

Column label

The completeness column in the statistical header information calculates the percentage of measured reflections over the total number in the file (where a measured reflection is anything which is not a Missing Number Flag (MNF)). This is NOT necessarily the completeness of the data to the maximum resolution. In order for this to be the case you must use the uniqueify script to generate a complete set of indices to the maximum resolution.

The summary is followed by a compact but tabulated listing of the individual reflection data. The output format depends on the HKLIN type and also the options specified. If the data is real then the format depends on the size of the number. The largest value that can be written is 99999999. Missing data, represented internally in the MTZ file by a MNF, are listed as '?'. This makes the the output from MTZDUMP very difficult to read fortranically as an ASCII file. Use MTZ2VARIOUS to produce an ASCII file from MTZ.

`mtzdmp' (no `u') is a Unix script (in $CETC) that takes as argument a file name (with extension defaulting to .mtz) and optional other arguments and runs mtzdump. This is a useful abbreviation and allows, for instance, piping the output through `more'. Note that not all options available for mtzdump are available for mtzdmp. See below.

KEYWORDED INPUT

All keyworded input is optional.

Available keywords:

BATCH, END, GO, HEADER, LRESO, NREFLECTIONS, RESOLUTION, RUN, SKIP, STARTHKL, STATS, SYMMETRY

RESO <hires> [<lowres>]

followed by high and low resolution limits in Angstroms. This option restricts the list of reflections output to be within the given limits. If only one number input then this is treated as the high resolution limit. (Default: no resolution limit restrictions.)

HEADER

print header information for the MTZ file only. No reflections are read or listed, and no statistics produced.

NREF <nref>

followed by number of reflections to be listed. If negative, then no summary table is printed. If -1, then ALL reflections will be dumped. (Default 10.)

STARTHKL <H0> <K0> <L0>

followed by H0 K0 L0, the HKL indices of the first reflection to list. If H, K and L are all zero (the default), start at the first reflection in the file.

BATCH

print orientation block information for each batch. (Default: no batch orientation information printed.)

STATS NBIN <nbin> [ RESO <hires> [<lowres>] ]

gives the no. of resolution bins and overall resolution limits used in constructing the FILE STATISTICS tables. If <nbin> = 1, only overall summary table is given, but if <nbin> > 1, both overall and partial summary tables are given. (Default is one bin and all reflections.)

LRESO

this means that the listing will include 4sin**2/Lambda**2 for each reflection.

SYMMETRY

print the symmetry information contained in the header. (Default: no symmetry information printed.)

SKIP <nskip>

followed by the number of reflections to skip before listing reflections (default 0).

END | GO | RUN

Terminate input and start the dump (alternative to end of file).

mtzdmp

There is a shell script for running mtzdump as mtzdmp <filename> [options] (in $CETC). This script obviates the necessity of printing hklin on the command line as well as being able to input keyword information on the command line as in the examples below. Type "mtzdmp -h" for listing of options.

 
   mtzdmp File_Name -n Number  : number of hkl to dump (def 10) 
   mtzdmp File_Name -e         : print header information only
   mtzdmp File_Name -b         : dump BATCH headers
   mtzdmp File_Name -s         : dump SYMMETRY info
   mtzdmp File_Name -bs (-sb)  : dump both SYMM and BATCH
   mtzdmp File_Name -r Rmax (Rmin) : resolution limits
   mtzdmp File_Name -i         : Interactive
 

AUTHORS

Eleanor Dodson and Sandra McLaughlin

SEE ALSO

mtz2various, unique

EXAMPLES

Following examples in directory $CEXAM/unix/runnable :

• mtzdump.exam