$ gemmi mtz2cif -h Usage: gemmi mtz2cif [options] MTZ_FILE [MTZ_FILE] CIF_FILE Options: -h, --help Print usage and exit. -V, --version Print version and exit. -v, --verbose Verbose output. --spec=FILE Column and format specification. --print-spec Print default spec and exit. -b NAME, --block=NAME mmCIF block name: data_NAME (default: mtz). --id=ID value for _entry.id (default: xxxx). --skip-empty[=COLS] Skip reflections with no values. If COLS are given, eg. 'I(+),I(-)', only values in those columns are checked. --no-comments Do not write comments in the mmCIF file. --wavelength=LAMBDA Set wavelengths (default: from input file). --validate-merge For two MTZ files: validate the intensities match. --trim=N (for testing) output only reflections -N <= h,k,l <=N. One or two MTZ files are taken as the input. If two files are given, one must be merged and the other unmerged. If CIF_FILE is -, the output is printed to stdout. If spec is -, it is read from stdin. Lines in the spec file have format: [FLAG] COLUMN TYPE TAG [FORMAT] or $SPECIAL TAG for example: SIGF_native * SIGF_meas_au 12.5e FREE I pdbx_r_free_flag 3.0f $counter id FLAG (optional) is either ? or &: ? = ignored if no column in the MTZ file has this name. & = ignored if the previous line was ignored. Example: ? I J intensity_meas & SIGI Q intensity_sigma COLUMN is MTZ column label. Columns H K L are added if not specified. Alternative labels can be separated with | (e.g. FREE|FreeR_flag). TYPE is used for checking the columm type, unless it is '*'. TAG does not include category name, it is only the part after _refln. FORMAT (optional) is printf-like floating-point format: - one of e, f, g with optional flag, width and precision - flag is one of + - # _; '_' stands for ' ', for example '_.4f' - since all numbers in MTZ are stored as float, the integer columns use the same format as float. The format of _refln.status is ignored. $SPECIAL is $counter, $dataset, $image, $. or $?, as appropriate for _diffrn_refln.id, _diffrn_refln.diffrn_id, image number or null (./?)