MTZINFO
NAME
mtzinfo - Print MTZ header info.
SYNOPSIS
mtzinfo in.mtz | HKLIN in.mtz
[FLABEL <string>]
DESCRIPTION
The program MTZINFO prints out a brief MTZ header containing the
following information in the last 3 lines of output:
LABELS column_labels
TYPES column_types
XDATA cell_parameters low_resolution_limit
high_resolution_limit space_group_number wavelength
INPUT
All input is via the command line:
[HKLIN ]MTZ_filename (required)
The HKLIN keyword is optional provided the filename is the only
argument.
FLABEL <string> (optional)
FTYPE <char> (optional)
These specify the column label & type for Iobs/σ(Iobs) or
Fobs/σ(Fobs) which are used to get the cell parameters and
resolution limits, in case they are not one of the assumed defaults (see
NOTES below for details).
INPUT FILES
MTZ file.
OUTPUT FILES
None.
NOTES
By default, the resolution limits are determined from the
Iobs/σ(Iobs) or Fobs/σ(Fobs) data that is flagged as
measured in the file (i.e. not simply read from RESO keyword in
the file header). The program looks first for a column pair
labelled I/SIGI, I_xxx/SIGI_xxx, IMEAN/SIGIMEAN, IMEAN_xxx/SIGIMEAN_xxx,
F/SIGF, F_xxx/SIGF_xxx, FP/SIGFP, FP_xxx/SIGFP_xxx or FOSC/SIGFOSC,
where 'xxx' is any string provided it matches for the pair of
columns. If present, the F-type column pair is used to determine
the resolution limits, if absent then the IMEAN-type pair is used, and
if that is absent then the I-type pair is used. If all are found to
be absent then the first column pair labelled Fxxx/SIGFxxx, Exxx/SIGExxx
or Ixxx/SIGIxxx is used (again the arbitrary string 'xxx' must match
within a column pair). Finally if none of those are found, the
program looks for a column pair FCxxx/PHICxxx.
The dataset ID used to select the appropriate cell parameters for
output is also determined by the Iobs/σ(Iobs) or
Fobs/σ(Fobs) columns selected.
AUTHOR
EXAMPLE
mtzinfo input.mtz