org.jmol.util
Class CifDataReader

java.lang.Object
  extended by org.jmol.util.CifDataReader

public class CifDataReader
extends Object


Field Summary
(package private)  Hashtable allData
           
private  BufferedReader br
           
 int cch
           
(package private)  Hashtable data
           
 int fieldCount
           
 StringBuffer fileHeader
           
 int ich
           
 int ichPeeked
           
private  boolean isHeader
           
private  String line
           
 String[] loopData
           
private  JmolLineReader reader
          A special tokenizer class for dealing with quoted strings in CIF files.
 String str
           
 String strPeeked
           
 boolean wasUnQuoted
           
 
Constructor Summary
CifDataReader(BufferedReader br)
           
CifDataReader(JmolLineReader reader)
           
 
Method Summary
 String fullTrim(String str)
          specially for names that might be multiline
private  Hashtable getAllCifData()
          reads all Cif Data for a reader defined in the constructor
private  void getCifLoopData()
           
 boolean getData()
          general reader for loop data fills loopData with fieldCount fields
 String getFileHeader()
           
 String getNextDataToken()
          first checks to see if the next token is an unquoted control code, and if so, returns null
 String getNextToken()
           
 String getTokenPeeked()
           
private  boolean hasMoreTokens()
           
private  String nextToken()
          assume that hasMoreTokens() has been called and that ich is pointing at a non-white character.
 String peekToken()
          just look at the next token.
static Hashtable readCifData(BufferedReader br)
           
 String readLine()
           
private  void setString(String str)
          sets a string to be parsed from the beginning
private  String setStringNextLine()
          sets the string for parsing to be from the next line when the token buffer is empty, and if ';' is at the beginning of that line, extends the string to include that full multiline string.
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

reader

private JmolLineReader reader
A special tokenizer class for dealing with quoted strings in CIF files.

regarding the treatment of single quotes vs. primes in cif file, PMR wrote:

* There is a formal grammar for CIF (see http://www.iucr.org/iucr-top/cif/index.html) which confirms this. The textual explanation is

14. Matching single or double quote characters (' or ") may be used to bound a string representing a non-simple data value provided the string does not extend over more than one line.

15. Because data values are invariably separated from other tokens in the file by white space, such a quote-delimited character string may contain instances of the character used to delimit the string provided they are not followed by white space. For example, the data item _example 'a dog's life' is legal; the data value is a dog's life.

[PMR - the terminating character(s) are quote+whitespace. That would mean that: _example 'Jones' life' would be an error

The CIF format was developed in that late 1980's under the aegis of the International Union of Crystallography (I am a consultant to the COMCIFs committee). It was ratified by the Union and there have been several workshops. mmCIF is an extension of CIF which includes a relational structure. The formal publications are:

Hall, S. R. (1991). "The STAR File: A New Format for Electronic Data Transfer and Archiving", J. Chem. Inform. Comp. Sci., 31, 326-333. Hall, S. R., Allen, F. H. and Brown, I. D. (1991). "The Crystallographic Information File (CIF): A New Standard Archive File for Crystallography", Acta Cryst., A47, 655-685. Hall, S.R. & Spadaccini, N. (1994). "The STAR File: Detailed Specifications," J. Chem. Info. Comp. Sci., 34, 505-508.


br

private BufferedReader br

line

private String line

str

public String str

ich

public int ich

cch

public int cch

wasUnQuoted

public boolean wasUnQuoted

strPeeked

public String strPeeked

ichPeeked

public int ichPeeked

fieldCount

public int fieldCount

loopData

public String[] loopData

fileHeader

public StringBuffer fileHeader

isHeader

private boolean isHeader

data

Hashtable data

allData

Hashtable allData
Constructor Detail

CifDataReader

public CifDataReader(JmolLineReader reader)

CifDataReader

public CifDataReader(BufferedReader br)
Method Detail

getFileHeader

public String getFileHeader()

readCifData

public static Hashtable readCifData(BufferedReader br)

getAllCifData

private Hashtable getAllCifData()
reads all Cif Data for a reader defined in the constructor

Returns:
Hashtable of models List of Hashtable data

readLine

public String readLine()

getData

public boolean getData()
                throws Exception
general reader for loop data fills loopData with fieldCount fields

Returns:
false if EOF
Throws:
Exception

getNextToken

public String getNextToken()
                    throws Exception
Returns:
the next token of any kind, or null
Throws:
Exception

setString

private void setString(String str)
sets a string to be parsed from the beginning

Parameters:
str -

setStringNextLine

private String setStringNextLine()
                          throws Exception
sets the string for parsing to be from the next line when the token buffer is empty, and if ';' is at the beginning of that line, extends the string to include that full multiline string. Uses \1 to indicate that this is a special quotation.

Returns:
the next line or null if EOF
Throws:
Exception

hasMoreTokens

private boolean hasMoreTokens()
Returns:
TRUE if there are more tokens in the line buffer

nextToken

private String nextToken()
assume that hasMoreTokens() has been called and that ich is pointing at a non-white character. Also sets boolean wasUnQuoted, because we need to know if we should be checking for a control keyword. 'loop_' is different from just loop_ without the quotes.

Returns:
null if no more tokens, "\0" if '.' or '?', or next token

getNextDataToken

public String getNextDataToken()
                        throws Exception
first checks to see if the next token is an unquoted control code, and if so, returns null

Returns:
next data token or null
Throws:
Exception

peekToken

public String peekToken()
                 throws Exception
just look at the next token. Saves it for retrieval using getTokenPeeked()

Returns:
next token or null if EOF
Throws:
Exception

getTokenPeeked

public String getTokenPeeked()
Returns:
the token last acquired; may be null

fullTrim

public String fullTrim(String str)
specially for names that might be multiline

Parameters:
str -
Returns:
str without any leading/trailing white space, and no '\n'

getCifLoopData

private void getCifLoopData()
                     throws Exception
Throws:
Exception