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cif_p1 - expand atoms in CIF to the P1 space group, preserving molecules (i.e. outputting atoms that are

Description

       Expand atoms in CIF to the P1 space group, preserving molecules (i.e. outputting atoms that are bonded at
       bond distances from each other).

Name

       cif_p1  - expand atoms in CIF to the P1 space group, preserving molecules (i.e. outputting atoms that are
       bonded at bond distances from each other).

Options

       --always-continue
                         Continue processing and return successful return status
                         even if errors are diagnosed.

       -c-, --always-die
                         Stop and return error status if errors are diagnosed.

       -1, --one-datablock-output
                         Output all molecules and all alternative conformations
                         to a single output data block.

       -1-, --multiple-datablocks-output
                         Separate each molecule and each example of an alternative
                         conformation into a separate data block.

       -c, --covalent-sensitivity
                         Set a new covalent sensitivity value (default: 0.35).

       --simplify-formula
                         Simplify chemical formula and output not the whole
                         P1 cell but only a minimal stoichiometric set of
                         molecules. Should have the same result as
                         'cif_molecule --preserve-stoichiometry'.

       --dont-simplify-formula, --no-simplify-formula
                         Do not simplify formula, output the whole P1 cell (default).

       --exclude-zero-occupancies
                         Do not use atoms with 0 occupancies in calculations
                         (default).

       --dump-atoms
                         Dump atoms (including symmetry-equivalent) in CIF
                         format, for inspection with some graphics program.

       --dont-dump-atoms, --no-dump-atoms
                         Do not dump atoms (default).

       -i, --ignore-bumps
                         Detect and warn about close atom "bumps" but do not
                         stop processing.

       --dont-ignore-bumps, --no-ignore-bumps
                         Stop processing immediately if bumps are detected (default).

       --bump-distance-factor 0.75
                         A fraction of covalent bond radii sum used to determine
                         when atoms are too close and are considered a bump.

       --max-polymer-span 4
                         A span, in +/- unit cells, in which polymeric molecules
                         (repeating units) will be constructed.

       --max-polymer-atoms 100
                         A maximum allowed count of polymer example atoms: more
                         than this amount of symmetry (translational) equivalent
                         atoms, for each AU atom, will not be written to the output
                         file:

                         Using --max-polymer-span=0 --max-polymer-atoms=1
                         essentially switches off the polymer detection.

       --split-disorder-groups, --dont-merge-disorder-groups
                         Put examples of disorder group conformations into
                         separate data blocks (default).

       --merge-disorder-groups, --dont-split-disorder-groups
                         Put all disorder groups into one data block.

       --use-perl-parser
                         Use development CIF parser written in Perl.

       --use-c-parser
                         Use faster C/Yacc CIF parser (default).

       --debug
                         Print some human-readable debug output.

       --no-debug
                         Suppress any debug output (default).

       --format "%8.6f"
                         Use the specified format for output coordinate printout.

       --audit
                         Print audit information to the generated CIF file (default).

       --no-audit
                         Do not print audit information to the generated CIF file.

       --continue-on-errors
                         Do not terminate script if errors such as unrecognised
                         atoms are encountered; the output may be incorrect and
                         missing some atoms if this option is used!

       --die-on-errors, --dont-continue-on-errors,

       --no-continue-on-errors
                         Terminate script immediately if errors are raised (default).

       --continue-on-warnings
                         Do not terminate script if warnings are raised (default).

       --die-on-warnings
                         Terminate script immediately if warnings are raised.

       --continue-on-notes
                         Do not terminate script if notes are raised (default).

       --die-on-notes
                         Terminate script immediately if notes are raised.

       --verbose
                         Print warning messages in long format.

       --no-verbose
                         Print warning messages in concise format (default).

       --help, --usage
                         Output a short usage message (this message) and exit.

       --version
                         Output version information and exit.

Reporting Bugs

       Report cif_p1 bugs using e-mail: cod-bugs@ibt.ltCIF_P1(1)

Synopsis

       cif_p1 --options input1.cif input*.cif

See Also