Usage:
crystalcontacts model_number distance [ copies true|false ] [ replace true|false ]

The crystalcontacts command checks for clashes between copies of a structure when they are positioned according to symmetry information in the header of the PDB file. It is the command-line implementation of Crystal Contacts.

The structure must have been opened from a PDB file containing symmetry information; otherwise, there is no reason to use this command. The model_number (preceded by #) specifies the structure, and distance specifies what will be considered a close contact.

The results are shown schematically. Each copy of the original structure is shown as a ball, and close contacts between copies are shown as cylinders connecting the balls:

• green balls = the original structure and copies related by noncrystallographic symmetry
• blue balls = copies related by crystallographic symmetry, together with the green balls representing one unit cell
• yellow balls = copies from neighboring unit cells
• red cylinders = close contacts

The copies keyword (default false) indicates whether to load the full atomic coordinates of any contacting copies. The keyword replace (default true) indicates whether to replace any pre-existing schematic representation from crystalcontacts with the new one rather than generating an additional model. Synonyms for true: True, 1. Synonyms for false: False, 0.

See also: sym, distance, findclash, Unit Cell