Alter: Difference between revisions
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name, resn, resi, chain, alt, elem, q, b, segi, | name, resn, resi, chain, alt, elem, q, b, segi, | ||
type (ATOM,HETATM), partial_charge, formal_charge, | type (ATOM,HETATM), partial_charge, formal_charge, | ||
text_type, numeric_type, ID | text_type, numeric_type, ID, vdw | ||
All strings must be explicitly quoted. This operation typically takes several seconds per thousand atoms altered. | All strings must be explicitly quoted. This operation typically takes several seconds per thousand atoms altered. | ||
Revision as of 03:38, 16 January 2007
DESCRIPTION
alter changes one or more atomic properties over a selection using the python evaluator with a separate name space for each atom. The symbols defined in the name space are:
name, resn, resi, chain, alt, elem, q, b, segi, type (ATOM,HETATM), partial_charge, formal_charge, text_type, numeric_type, ID, vdw
All strings must be explicitly quoted. This operation typically takes several seconds per thousand atoms altered.
WARNING: You should always issue a sort command on an object after modifying any property which might affect canonical atom ordering (names, chains, etc.). Failure to do so will confound subsequent "create" and "byres" operations.
USAGE
alter (selection),expression
EXAMPLES
alter (chain A),chain='B' alter (all),resi=str(int(resi)+100) sort