Package org.jmol.jsv
Class JDXMOLParser
java.lang.Object
org.jmol.jsv.JDXMOLParser
- All Implemented Interfaces:
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
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiongetAttribute
(String line, String tag) readACDAssignments
(int nPoints, boolean isPeakAssignment) MOL file embedded in JDX fileboolean
int
readPeaks
(boolean isSignals, int peakCount) int
setACDAssignments
(String model, String mytype, int peakCount, Lst<String[]> acdlist, String molFile) void
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Constructor Details
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JDXMOLParser
public JDXMOLParser()
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Method Details
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set
- Specified by:
set
in interfaceJmolJDXMOLParser
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getAttribute
- Specified by:
getAttribute
in interfaceJmolJDXMOLParser
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getRecord
- Specified by:
getRecord
in interfaceJmolJDXMOLParser
- Throws:
Exception
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readModels
- Specified by:
readModels
in interfaceJmolJDXMOLParser
- Throws:
Exception
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readACDMolFile
MOL file embedded in JDX file- Specified by:
readACDMolFile
in interfaceJmolJDXMOLParser
- Throws:
Exception
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readACDAssignments
- Specified by:
readACDAssignments
in interfaceJmolJDXMOLParser
- Throws:
Exception
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setACDAssignments
public int setACDAssignments(String model, String mytype, int peakCount, Lst<String[]> acdlist, String molFile) throws Exception - Specified by:
setACDAssignments
in interfaceJmolJDXMOLParser
- Throws:
Exception
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readPeaks
- Specified by:
readPeaks
in interfaceJmolJDXMOLParser
- Throws:
Exception
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setLine
- Specified by:
setLine
in interfaceJmolJDXMOLParser
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