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Resources

Software

Software for use by Workshop participants - complete bundle contains JsCifBrowser, a JavaScript-based web browser application for evaluating dREL methods; DDLm and core CIF dictionary implemented in DDLm; suite of dictionary checking and management tools (Fortran): DDLM_30apr13.zip (3.4 MB download)

Supporting materials

The following handouts will be distributed to participants in their Workshop folders.

01 - General information

pdf Campus map

02 - imgCIF/NeXus integration

pdf Draft NeXus-CBF concordance summary

03 - Semantic physical science

pdf Contents of J. Cheminf. special collection

pdf Editorial to J. Cheminf. special collection

pdf Details of 2012 Symposium/Workshop

04 - General principles for CIF definitions

pdf General considerations when defining a CIF data item (Int. Tab. G, ch 3.1)

08 - New attributes for definitions in DDLm

pdf The 2012 DDLm paper in JCIM

pdf Glossary of DDLm attributes

pdf DDLm reference dictionary

pdf DDLm dictionary (text file)

09 - Conversion of current core definitions to DDLm

pdf CIF core dictionary implemented in DDLm

pdf CIF core dictionary

pdf Meta CIF dictionary shell

pdf Meta CIF dictionary shell cif.dic

pdf CIF core dictionary shell cif_core.dic

pdf CIF core dictionary shell

pdf CIF core with MODEL categories expanded

pdf CIF core with MODEL categories expanded

12 - Namespace conventions

pdf Mixed-discipline data CIFs

pdf COMCIFS namespace and dictionary policy

pdf Formal proposal for privileged _audit.domain datanames

13 - Advantages of adopting CIF2

pdf CIF2: proposed changes from CIF 1.1

14 - Software for dictionary building and maintenance

pdf Xtools user documentation

15 - DDLm methods for evaluation, definition and validation

pdf dREL Language Specifications

pdf The 2012 dREL paper in JCIM

16 - JsCifBrowser: a DDLm tool for CIF2 applications

pdf JsCifBrowser primer

18 - Draft API specifications

pdf CIF Data Model

pdf Requirements List

 

Literature

The following articles provide important background information for participants.

STAR File extensions and DDLm 

Extensions to the STAR File Syntax. Nick Spadaccini and Sydney R. Hall (2012) J. Chem. Inf. Model. 52, 1901-1906 DOI: 10.1021/ci300074v

DDLm: A New Dictionary Definition Language. Nick Spadaccini and Sydney R. Hall (2012). J. Chem. Inf. Model. 52,  1907-1916 DOI: 10.1021/ci300075z

dREL: A Relational Expression Language for Dictionary Methods. Nick Spadaccini, Ian R. Castleden, Doug du Boulay and Sydney R. Hall (2012). J. Chem. Inf. Model. 52,  1917-1925 DOI: 10.1021/ci300076w

Dictionary content

General considerations when defining a CIF data item. B. McMahon (2006). International Tables for Crystallography  Vol. G, ch. 3.1, pp. 73-91 DOI: 10.1107/97809553602060000733