public interface JmolJDXMOLParser
Modifier and Type | Method and Description |
---|---|
java.lang.String |
getAttribute(java.lang.String line,
java.lang.String tag) |
java.lang.String |
getRecord(java.lang.String key) |
javajs.util.Lst<java.lang.String[]> |
readACDAssignments(int nPoints,
boolean isPeakAssignment) |
java.lang.String |
readACDMolFile() |
boolean |
readModels() |
int |
readPeaks(boolean isSignals,
int peakCount) |
JmolJDXMOLParser |
set(JmolJDXMOLReader loader,
java.lang.String filePath,
java.util.Map<java.lang.String,java.lang.Object> htParams) |
int |
setACDAssignments(java.lang.String model,
java.lang.String mytype,
int peakCount,
javajs.util.Lst<java.lang.String[]> acdlist,
java.lang.String molFile) |
void |
setLine(java.lang.String s) |
JmolJDXMOLParser set(JmolJDXMOLReader loader, java.lang.String filePath, java.util.Map<java.lang.String,java.lang.Object> htParams)
java.lang.String getRecord(java.lang.String key) throws java.lang.Exception
java.lang.Exception
java.lang.String getAttribute(java.lang.String line, java.lang.String tag)
boolean readModels() throws java.lang.Exception
java.lang.Exception
int readPeaks(boolean isSignals, int peakCount) throws java.lang.Exception
java.lang.Exception
void setLine(java.lang.String s)
java.lang.String readACDMolFile() throws java.lang.Exception
java.lang.Exception
javajs.util.Lst<java.lang.String[]> readACDAssignments(int nPoints, boolean isPeakAssignment) throws java.lang.Exception
java.lang.Exception
int setACDAssignments(java.lang.String model, java.lang.String mytype, int peakCount, javajs.util.Lst<java.lang.String[]> acdlist, java.lang.String molFile) throws java.lang.Exception
java.lang.Exception