CIF applications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

CIFXML: a schema and toolkit for managing CIFs in XML

aUnilever Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK
*Correspondence e-mail: pm286@cam.ac.uk

(Received 17 February 2011; accepted 24 March 2011; online 14 May 2011)

CIFXML applies the XML strategies and technologies to create a general interface for processing CIF documents that conform to the CIF syntax and DDL1. Both a DTD and an XML schema for CIFs are presented. CIFs can be read, edited, validated syntactically, sorted, normalized, filtered, stored as an XML document object model, transformed and output. CIFXOM provides an easy way of converting CIFs to XML and vice versa using Java.

1. Introduction

Crystallographic information file (CIF; Hall et al., 1991[Hall, S. R., Allen, F. H. & Brown, I. D. (1991). Acta Cryst. A47, 655-685.]) is a structured document format that is in common use for the interchange of crystallographic information [the same acronym is used for the broader system of exchange protocols known as Crystallographic Information Framework (Hall & McMahon, 2005[Hall, S. R. & McMahon, B. (2005). Editors. International Tables for Crystallography, Volume G, Definition and Exchange of Crystallographic Data. Heidelberg: Springer.])]. It has a formal syntax, which describes `well formed' CIFs and which is now almost completely honoured in practice. Some semantics are formalized but current usage is variable. Ontology is provided by CIF dictionaries, which in principle allow machine validation of data instances, but relatively few tools exist for semantic integration.

Several excellent CIF parsers have been developed, but most of them store the parsed information (infoset) within the memory of the program and users will need to know the internals and language of each program to extract information. Programming libraries for working with CIF files have already been described for Fortran (Hall & Bernstein, 1996[Hall, S. R. & Bernstein, H. J. (1996). J. Appl. Cryst. 29, 598-603.]) and C, or variants (Westbrook et al., 1997[Westbrook, J. D., Hsieh, S.-H. & Fitzgerald, P. M. D. (1997). J. Appl. Cryst. 30, 79-83.]; Hester, 2006[Hester, J. R. (2006). J. Appl. Cryst. 39, 621-625.]), Python (Chang & Bourne, 1998[Chang, W. & Bourne, P. E. (1998). J. Appl. Cryst. 31, 505-509.]; Edgington, 1997[Edgington, P. R. (1997). HICCuP: High-Integrity CIF Checking Using Python. Cambridge Crystallographic Data Centre, UK.]), and Perl (Bluhm, 2000[Bluhm, W. (2000). STAR (CIF) Parser, http://pdb.sdsc.edu/STAR/index.html .]).

The CIF standard pre-dated XML (W3C, 1997[W3C (1997). XML Core Working Group Public Page, http://www.w3.org/XML/Core/ .]) by about a decade, and its components [datafiles, dictionaries and DDLs (dictionary definition languages)] are essentially isomorphous to the XML infrastructure [documents, schemas, XSD (XML Schema Definition)]. It is possible to represent much of the formal power of CIF DDLs in XSD. One of us (PM-R) has been through this exercise and established that when the CIF constructs are translated into XML equivalence it is possible to carry out a large amount of validation (Murray-Rust, 1998[Murray-Rust, P. (1998). Acta Cryst. D54, 1065-1070.]). However there are a number of constructs in CIF that cannot be trivially converted to XML and doing this explicitly is considerably more laborious than hard-coding pragmatic implicit semantics where they are essential (http://www.iucr.org/__data/iucr/cif/software/ciftbx/ ).

The XML community has developed many strategies and tools for semantics and ontological operations on structured documents, and we have transferred these to support CIFs by developing the XML dialect CIFXML. XML provides schema-based validation of data instances and a variety of strategies for transforming documents [Simple API (application programming interface) for XML (SAX; http://www.saxproject.org/ ), Document Object Model (DOM; W3C, 2005[W3C (2005). Document Object Model (DOM), http://www.w3.org/DOM/ .]), Extensible Stylesheet Language Transformations (XSLT; W3C, 1999[W3C (1999). XSL Transformations (XSLT), http://www.w3.org/TR/xslt .]) and XSD (W3C, 2000[W3C (2000). XML Schema, http://www.w3.org/XML/Schema .])]. XML has the great benefit that it allows the infoset to be serialized independently of the program that created it. There are a very large number of tools for validating XML so that it is possible to check the structure and content of the serialized XML without knowing the domain specifics. Indeed many web browsers now contain good XML parsers which allow searching and filtering through JavaScript and related languages. Many other XML tools exist for searching, indexing and other manipulation, and the type of information is easily transformed into RDF (Resource Description Framework) and other web-friendly languages. This makes it possible to search for name–value constructs (CIFItem) in RDF-ized CIFXML.

XML serialization also allows `round-tripping', which is an important tool for checking consistency and completeness of parsing and representation. Some information (mainly whitespace and other formatting) will be lost during the round trips but it is possible to carry out the process CIF to CIFXML to CIF to CIFXML with a high degree of stability.

There are two main strategies for processing structured documents:

(a) SAX. After lexical processing a document is broken into chunks, which fire events in a linear order. In XML this normally corresponds to start and end tags and contained text.

(b) DOM. The document is converted into a tree structure (often representable by a DTD or XML schema). The tree is held in memory and can be navigated and transformed in many ways.

SAX and DOM are complementary. SAX has the advantage of being rapid and not limited by memory. DOM preserves the context of every piece of information. In practice many XML parsers provide both strategies and use SAX to build a DOM. The use of SAX, DOM and callbacks may be unfamiliar so a brief description is given later (§[link]7.2).

2. CIFXML

In 1995 one of us (PM-R) visited the Protein Data Bank (PDB; Berman et al., 2000[Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N. & Bourne, P. E. (2000). Nucleic Acids Res. 28, 235-242.]) in Brookhaven and worked with Professor H. J. Bernstein and colleagues on representing the emerging mmCIF (Fitzgerald et al., 1996[Fitzgerald, P. M. D., Berman, H. M., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Westbrook, J. (1996). Acta Cryst. A52(Suppl), MSWK.CF.06.]) specification in a bespoke structured markup language. Later one of the authors (PM-R) envisaged a complete suite of XML tools (Murray-Rust, 1998[Murray-Rust, P. (1998). Acta Cryst. D54, 1065-1070.]) that mapped onto the emerging DDLs and dictionaries, and much of this was discussed with Professors S. R. Hall and N. Spadaccini. A prototype of DDL1 and DDL2 was created in an early precursor of CIFXML, as well as a dictionary validator for the complete infrastructure of emerging DDLs and dictionaries. However, the DDL specification was still evolving at this time and even small changes gave rise to large downstream implications in the software. The conclusion of these explorations was that building the complete infrastructure for XML representation and validation through DDLs and dictionaries was a very considerable labour and was also likely to throw up a number of semantic concerns which would have needed to have been addressed by the CIF community. At that stage, therefore, it seemed practical to hard-code the semantics into DDL1-compatible dictionaries. Since the CIF core dictionary has become relatively stable, it can be used without `on-the-fly' validation against DDL1 (Hester, 2006[Hester, J. R. (2006). J. Appl. Cryst. 39, 621-625.]).

To support CIF through standard XML methods and tools, we have now created CIFXML, an XML dialect with a corresponding XML DTD and schema . Alongside this, we have developed CIFXOM, a Java library for converting CIFs to valid CIFXML and vice versa. CIFXOM is based on the XML parsing strategies, and this article describes the fundamental engine for transforming CIFs into XML. The DDL-validated transformation of CIFXML documents into Chemical Markup Language (CML) will be described elsewhere (Murray-Rust et al., 2011[Murray-Rust, P., Adams, S. E., Day, N. E., Downing, J., England, N. W. & Townsend, J. A. (2011). In preparation.]).

CIFXML currently supports the CIF syntax and DDL1-based (Hall & Cook, 1995[Hall, S. R. & Cook, A. P. F. (1995). J. Chem. Inf. Comput. Sci. 35, 819-825.]) dictionaries [but not STAR (Cook, 1991[Cook, A. P. F. (1991). Implementing SMD in STAR: Dictionary Definition Language. ORAC Ltd, Leeds, UK.]) or DDL2 (Westbrook et al., 2005[Westbrook, J. D., Berman, H. & Hall, S. R. (2005). International Tables for Crystallography, Volume G, Definition and Exchange of Crystallographic Data, ch. 2.6, edited by S. R. Hall & B. McMahon. Heidelberg: Springer.]), i.e. save frames]. It interprets any CIF as a structured document (CIF), which may contain the following:

(a) datablocks: these must have unique identifiers and may contain items, loops and comments.

(b) items: all item names must be unique within a datablock.

(c) loops: all loops within a datablock must belong to different categories (or have specific reference items), and all names in the loop should be unique.

(d) comments: comments can occur anywhere within a CIF where whitespace can occur. It is unclear whether comments are technically part of the content of a CIF or simply annotations for human readers only. We deprecate their use for holding information, but since they are often used for metadata we retain them in the CIFXML model.

(e) Whitespace: CIF elements can be separated by inline and interline whitespace, but this is not included in the CIFXML data model.

The CIF syntax allows for a number of syntactic variants such as delimiters on values or tokens used for whitespace. These are not held in the CIFXML data model so the precise lexical variant will not be recovered in round trips.

There is no formal concept of order in CIF. The data blocks, the elements within each data block and the components of a loop can be reordered without affecting the abstract data model of a CIF. According to the specification the ordering of `rows' in a loop is not significant. However, XML supports the order of document elements and CIFXML preserves precisely all order in the input document. This allows CIFs to be `round-tripped' (i.e. read into the DOM and re-output without loss). In addition, the order of the components can be canonicalized so that it is possible to compare documents with differing ordering but identical semantic content.

The CIF standard requires that data instances are valid against one or more dictionaries. In practice few tools validate CIFs against any dictionary [and we shall report elsewhere a CIFXML-based dictionary and document validation tool (Murray-Rust et al., 2011[Murray-Rust, P., Adams, S. E., Day, N. E., Downing, J., England, N. W. & Townsend, J. A. (2011). In preparation.])]. Certain semantics can only be applied if a dictionary is available (e.g. the requirement that elements in a loop must belong to the same category). These semantics are omitted from the core CIFXML model.

2.1. CIF conformance

To establish the correctness of CIFXML with respect to the schema/DTD (described below, in §[link]4, and included in full in Appendix A[link]) and to act as a CIF validator we have written a Java toolkit, CIFXOM. CIFXOM has been created to implement the CIF standard as described in the specification. We notice, however, that a small but significant fraction of CIFs do not adhere to the specification precisely. The most common deviations (which probably arise from using normal text editors rather than CIF-aware ones) are

(a) incorrect use of delimiters (e.g. assuming that end-of-line closes quotes),

(b) duplication of items,

(c) duplicate datablock names,

(d) improper insertion of `comments' (sometimes apparently added by technical editors) that do not start with `#',

(e) illegal characters (especially non-printing characters).

CIFXOM provides some optional heuristics to attempt recovery from these, but cannot, of course, guarantee that the result is what was intended. We note that the proportion of these errors is declining, presumably as a result of the greater use of checkCIF (mandated by some publishers), conformance in software and the greater familiarity with CIF in the editing processes. Until relatively recently, few if any CIF-aware editing tools existed and manual editing was required for the majority of the CIF creation process. The Cambridge Crystallographic Data Centre (CCDC) provides a free (for individual research and teaching use) tool (enCIFer; CCDC, 2004[CCDC (2004). enCIFer, http://www.ccdc.cam.ac.uk/free_services/encifer/ .]) which allows even inexperienced users to generate syntactically correct CIFs. Another aid for pre-publication validation and formatting of CIFs is publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]), available from the International Union of Crystallography web site (http://www.iucr.org/resources/cif/software/ ).

3. CIFXOM functionality

CIFXOM supports the following operations:

(a) Complete syntactic validation of CIF documents.

(b) Dictionary-free semantic validation against the CIF standard.

(c) Conversion of escaped characters to their Unicode equivalents.

(d) Reporting of errors and warnings with original line numbers. Further processing continues after warnings and we attempt optional recovery from some errors.

(e) Optional parsing of numbers with standard uncertainty fields [e.g. 123.45(6)].

(f) Choice of DOM or SAX strategies and choice of parsers.

(g) Creation of a CIFXML object from CIF or XML.

(h) Normalization of document structure.

(i) Canonicalization of document structure.

(j) Optional sorting of part or whole document.

(k) Identification of differences between data models for two CIFs (i.e. independent of syntax and ordering).

(l) Output as XML, HTML or CIF for round-tripping.

4. Representation of CIF documents in XML

The DTD to which the XML serialization of CIFs must conform is included in full in Appendix A, as is its XML schema representation. The elements are listed and described in Table 1[link].

Table 1
Elements in the XML schema and DTD

Element Sub-elements Attribute names
cell comment, datablock su
cif
comment
datablock comment, item, loop id
id
item name, su, numericValue, dataType
loop row names
row cell

Using this DTD/schema, we show in Table 2[link] how a fragment of a typical CIF is translated.

Table 2
A comparison of CIF and CIFXML representation

CIF structure Equivalent CIFXML structure
  <cif>
data_I <datablock id = "I">
_audit_creation_method SHELXL97 <item name = "_audit_creation_method">SHELXL97</item>
_chemical_formula_sum `C93 H84 Cl3 Co Fe N8 O2' <item name = "_chemical_formula_sum">C93 H84 Cl3 Co Fe N8 O2</item>
_chemical_formula_weight 1566.81 <item name = "_chemical_formula_weight">1566.81</item>
_symmetry_cell_setting `Triclinic' <item name = "_symmetry_cell_setting">Triclinic</item>
_symmetry_space_group_name_H-M `P -1' <item name = "_symmetry_space_group_name_h-m">P -1</item>
   
loop_ <loop names = "_symmetry_equiv_pos_as_xyz">
_symmetry_equiv_pos_as_xyz
`x, y, z' <row>
<cell>x, y, z</cell>
</row>
`-x, -y, -z' <row>
<cell>-x, -y, -z</cell>
</row>
  </loop>
   
_cell_length_a 13.8463(3) <item name = "_cell_length_a">13.8463(3)</item>
_cell_length_b 16.8164(5) <item name = "_cell_length_b">16.8164(5)</item>
_cell_length_c 17.9072(6) <item name = "_cell_length_c">17.9072(6)</item>
_cell_angle_alpha 93.7800(10) <item name = "_cell_angle_alpha">93.7800(10)</item>
_cell_angle_beta 111.1430(10) <item name = "_cell_angle_beta">111.1430(10)</item>
_cell_angle_gamma 97.4630(10) <item name = "_cell_angle_gamma">97.4630(10)</item>
_cell_volume 3827.19(19) <item name = "_cell_volume">3827.19(19)</item>
_cell_formula_units_Z 2 <item name = "_cell_formula_units_z">2</item>
_cell_measurement_temperature 110(2) <item name = "_cell_measurement_temperature">110(2)</item>
  </datablock>
  </cif>

An alternative syntax for the numeric fields, which avoids the problems of parsing suffixed brackets, is exemplified by the following:

[Scheme 1]

5. CIFXOM architecture

CIFXOM is a single package based closely on the SAX model. We have used the simple and elegant XOM (http://www.xom.nu/ ) model rather than the overly engineered and difficult W3C DOM model. CIFXOM contains the following main classes, most of whose functionality is obvious from the name or the position in the class hierarchy. The CIF parsing uses a SAX-like model where events cause callbacks to the content or error handlers.

(a) AbstractBlock.java

(b) AbstractTextElement.java

(c) AbstractValueElement.java

(d) CIFComment.java

(e) CIFContentHandler.java

(f) CIFDataBlock.java

(g) CIFElement.java

(h) CIFErrorHandler.java

(i) CIFException.java

(j) CIFItem.java

(k) CIFLoop.java

(l) CIFParser.java

(m) CIFRow.java

(n) CIFSaveFrame.java

(o) CIFTableCell.java

(p) DOMBuilderContentHandler.java

(q) DefaultContentHandler.java

(r) DefaultErrorHandler.java

The inheritance hierarchy of the main CIFXOM concrete classes is shown in Fig. 1[link]. All CIFXOM elements are descendants of the XOM Element class.

[Figure 1]
Figure 1
The CIFXOM inheritance hierarchy (CIFSaveFrame is reserved for expansion).

The base class is CIFElement, which defines a basic API for processes common to all subclasses.

(i) String  toCIFString ()

This returns the CIFElement as a CIF-formatted string.

(ii) void   writeXML   (Writer w)  throws   IOException

This will output the CIFElement and all of its children in an XML format.

(iii) void   writeHTML   (Writer w)  throws   IOException

This will output the CIFElement and all of its children in an HTML format with lists converted into HTML tables.

(iv) void   writeCIF   (Writer w)  throws   IOException

This will output the CIFElement and all of its children in CIF format, thus showing that CIFXOM is a lossless library. It uses the toCIFString() method described above.

(v) void   normalize ()

This will attempt to remove any lexical variants.

(vi) void   canonicalize ()

Within a CIF file the order of the datablocks, items and loops (including the row/column ordering) are all arbitrary. This will reorganize the order of the various CIFElements within a CIFDocument into a lexical order. The default behaviour of canonicalize () is to apply the following heuristics during its reordering:

(1) CIFItems occur lexically before CIFLoops,

(2) CIFItems are sorted alphabetically by name,

(3) the columns of each CIFloop are sorted alphabetically by namelist, then the rows are sorted upon their lexical ordering,

(4) the CIFLoops are sorted alphabetically using the name of their first column.

(vii) void  processSu (boolean  b)

This determines whether numeric variables with standard uncertainties in brackets should be parsed and analysed.

As a further illustration, an example of the canonicalization algorithm for a small set of CIF data is given in Fig. 2[link].

[Figure 2]
Figure 2
Example of applying the canonicalization algorithm.

6. Installing CIFXOM

CIFXOM requires Java 1.5 or higher (http://www.javasoft.com ) and is available under Artistic License 2.0 (http://www.opensource.org/licenses/artistic-license-2.0 ) from the CML project at Sourceforge (http://sourceforge.net/projects/cml/ ). The latest distribution can be downloaded as a jar file (http://sourceforge.net/projects/cml/ ), or the source code can be downloaded from the Subversion/CVS repositories (http://sourceforge.net/projects/cml/develop ) using an appropriate client. To build the source code, Maven 2.0 (http://maven.apache.org/ ) is recommended. Simple examples, expected output and unit tests can be found in both the distribution and the code repository.

7. Using CIFXOM

CIFXOM is a toolkit and can be used for many purposes. A few standard tasks have been programmed and these will also be valuable for understanding how to use the toolkit. All classes are fully documented and are thus supported by Javadoc (http://www.oracle.com/technetwork/java/javase/documentation/index-jsp-135444.html ), which is recommended as a useful ancillary tool.

As all CIFXOM elements are subclassed from the XOM Element class, CIFXOM uses many XML functions from the XOM library. Therefore, application builders may find it useful to refer to the documentation and tutorials about XOM (http://www.xom.nu/ ).

7.1. Examples of the API

Each of the CIF classes has an API to facilitate the programmatic adding, removing, setting and getting of its particular data fields. For example, some of the methods of CIFItem are shown in Table 3[link].

Table 3
Some example methods of the CIFItem class API

Declaration Description
public void setItemName(String name) throws CIFException; Set the name for a data item:
Normally used when building CIFXML
Data names should never be reset
Implementers may check the value of a name or whether it violates any CIF syntax or dictionary restrictions
Parameters: name (should be compliant with CIF syntax)
Throws: CIFException syntax violation or ontology/dictionary violation
   
public void setItemValue(String value) throws CIFException; Set the value for a data item:
Normally used when building CIFXML
Implementers may check the value to see whether it violates any CIF syntax or dictionary restrictions
Parameters: value (should be compliant with CIF syntax); no quotes are permitted unless part of the value
Throws: CIFException syntax violation or ontology/dictionary violation
   
public String getItemName(); Get the name for a data item:
Returns: the name (should never be null)
   
public String getItemValue(); Get the value for a data item:
Returns: the value
   
public Double getSU(); Get the standard uncertainty for a data item:
CIF parsers should ensure that if s.u. is non-blank then the data value should not contain a bracketed s.u.
Returns: the standard uncertainty (null if not present)

7.2. Parsing and callbacks

CIFXOM has a default parsing system which can be subclassed should a different parsing mechanism be needed. This allows the implementer or user to choose between parsers (including at runtime), perhaps on the basis of speed or conformance. In practice most programmers will use the default.

The SAX strategy is that a parser provides callbacks when lexical/document events are fired. This means that the user delegates the parsing process to a parser and only regains control after a complete parse (unless exceptions are thrown). The user provides callbacks to trap the events so that any that are not required can be ignored.

The following code is an excerpt from the readToken method of the CIFParser class, which shows a callback to the CIFContentHandler (contentHandler in the code) to add a CIFItem (item) to the current instance of a CIFDataBlock (this). If there is an error during this method call, there is a callback to the CIFErrorHandler (errorHandler) to provide the error message.

[Scheme 6]

7.3. Example use of the CIFParser class

Code to read a CIF into CIFXML, canonicalize it and then write out the CIFXML is included in full in Appendix B[link].

7.4. A simple CIF editor

A simple use case involves reading a CIF into CIFXML and manipulating it through DOM-like calls, thus providing some of the features of a simple editing system. After creating the CIF, the process iterates over the datablocks and, for instance, manipulates the _cell_measurement_temp item. In the example provided, it will either add a new item or change the value of the current one. The code is included in full in Appendix C[link].

8. Deployment

CIFXOM has already been implemented in the following:

(a) The CrystalEye (http://wwmm.ch.cam.ac.uk/crystaleye/ ) web site, a crystallographic repository containing over 120 000 CIF files, all of which have been processed by CIFXOM (parsing, manipulation of the CIF data structure and input for conversion into CML). This has exposed CIFXML to CIFs from a wide range of laboratories with varying degrees of conformance to the exact standard.

(b) The SPECTRa (Downing et al., 2008[Downing, J., Murray-Rust, P., Tonge, A. P., Morgan, P., Rzepa, H. S., Cotterill, F., Day, N. & Harvey, M. J. (2008). J. Chem. Inf. Model. 48, 1571-1581.]) and SPECTRa-T (Downing et al., 2010[Downing, J., Harvey, M. J., Morgan, P. B., Murray-Rust, P., Rzepa, H. S., Stewart, D. C., Tonge, A. P. & Townsend, J. A. (2010). J. Chem. Inf. Model. 50, 251-261.]) projects, in which CIFXOM was similarly implemented as a component of repository software implemented at the University of Cambridge, Imperial College London and the University of Southampton.

APPENDIX A

DTD and XSD schema

The DTD to which the XML serialization of CIFs must conform is as follows:

[Scheme 2]

This DTD can also be expressed as an XML schema, as in the following:

[Scheme 3]

APPENDIX B

Example use of the CIFParser class

The following code will read a CIF into CIFXML, canonicalize it and then write out the CIFXML:

[Scheme 4]

APPENDIX C

A simple CIF editor

The following code manipulates the _cell_measurement_temp item, either adding a new item or changing the value of the current one.

[Scheme 7]
[Scheme 5]

Supporting information


Acknowledgements

We thank the DTI/EPSRC for support under the UK eScience program. NED thanks the EPSRC for a studentship. The invaluable assistance of Dr Charlotte Bolton in the preparation of this manuscript is acknowledged.

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