java.lang.Object

org.jmol.jsv.JDXMOLParser

All Implemented Interfaces:: JmolJDXMOLParser

public class JDXMOLParser extends Object implements JmolJDXMOLParser

Parses JDX-MOL records ##$MODELS and ##$PEAKS/##$SIGNALS. Used in both Jmol and JSpecView. Also gets info from ACD Labs files JCAMP-DX=5.00 $$ ACD/SpecManager v 12.01

Constructor Summary

Constructors

Constructor

Description

JDXMOLParser()
Method Summary

Modifier and Type

Method

Description

String

getAttribute(String line, String tag)

String

getRecord(String key)

Lst<String[]>

readACDAssignments(int nPoints, boolean isPeakAssignment)

String

readACDMolFile()

MOL file embedded in JDX file

boolean

readModels()

int

readPeaks(boolean isSignals, int peakCount)

JmolJDXMOLParser

set(JmolJDXMOLReader loader, String filePath, Map<String,Object> htParams)

int

setACDAssignments(String model, String mytype, int peakCount, Lst<String[]> acdlist, String molFile)

void

setLine(String s)

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details
- JDXMOLParser
  
  public JDXMOLParser()
Method Details
- set
  
  public JmolJDXMOLParser set(JmolJDXMOLReader loader, String filePath, Map<String,Object> htParams)
  
  Specified by:
  
  set in interface JmolJDXMOLParser
- getAttribute
  
  public String getAttribute(String line, String tag)
  
  Specified by:
  
  getAttribute in interface JmolJDXMOLParser
- getRecord
  
  public String getRecord(String key) throws Exception
  
  Specified by:
  
  getRecord in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- readModels
  
  public boolean readModels() throws Exception
  
  Specified by:
  
  readModels in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- readACDMolFile
  
  public String readACDMolFile() throws Exception
  
  MOL file embedded in JDX file
  
  Specified by:
  
  readACDMolFile in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- readACDAssignments
  
  public Lst<String[]> readACDAssignments(int nPoints, boolean isPeakAssignment) throws Exception
  
  Specified by:
  
  readACDAssignments in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- setACDAssignments
  
  public int setACDAssignments(String model, String mytype, int peakCount, Lst<String[]> acdlist, String molFile) throws Exception
  
  Specified by:
  
  setACDAssignments in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- readPeaks
  
  public int readPeaks(boolean isSignals, int peakCount) throws Exception
  
  Specified by:
  
  readPeaks in interface JmolJDXMOLParser
  
  Throws:
  
  Exception
- setLine
  
  public void setLine(String s)
  
  Specified by:
  
  setLine in interface JmolJDXMOLParser

Class JDXMOLParser

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Constructor Details

JDXMOLParser

Method Details

set

getAttribute

getRecord

readModels

readACDMolFile

readACDAssignments

setACDAssignments

readPeaks

setLine