Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

PyCifRW new version

  • Subject: PyCifRW new version
  • From: James Hester <jrh@xxxxxxxxxxxx>
  • Date: Mon, 25 Jul 2005 16:27:38 +0900
PyCifRW version 2.0 now available

In addition to reading, manipulating and writing CIFs, as included in
previous versions, version 2.0 offers lots of validation goodness, where
"validation" means checking that data names, values and structures agree
with dictionary specifications.

*validation of DDL1-style data files using DDL1 data dictionaries
*validation of DDL1-style data files using DDL2 data dictionaries with
*validation of DDL2-style data files using DDL2 data dictionaries
*validation of DDL1 data dictionaries against a DDL1 spec dictionary
*validation of DDL2 data dictionaries against a DDL2 spec dictionary
*merging of several DDL1 or DDL2 dictionaries according to the COMCIFs

A simple python program, 'validate_cif.py', is also bundled, which can
find and download dictionaries using the IUCr dictionary registry.

DDL1: _type_constructs in DDL1 spec dictionaries are not always
machine-readable, so type-checking of DDL1 data dictionaries sometimes
fails; no support for 'seq' type condition at all; I may have
misinterpreted some of the validation requirements in the spec.

DDL2: no checking of sub-categories or category groups for consistency.

Merging: no new loops are created when merging in 'overlay' mode, even
if the spec requires it.

Download location:

James Hester, ANBF                             KEK
e-mail: jrh@anbf2.kek.jp                       Oho 1-1
Phone: +81 298 64 7959                         Tsukuba, Ibaraki 305
  Fax: +81 298 64 7967                         Japan
cif-developers mailing list

Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.