Package org.jmol.adapter.writers
Class QCJSONWriter
java.lang.Object
org.jmol.util.JSONWriter
org.jmol.adapter.writers.QCJSONWriter
- All Implemented Interfaces:
JmolWriter
A very experimental class for writing QCJSON files. This standard is in the
process of being developed, so any of this could change at any time.
All we have here is Bob Hanson's experiment with getting Jmol to save and
restore structures, vibrations, and molecular orbitals.
Data set Bob is using is at
https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol-datafiles/qcjson
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Nested Class Summary
Nested Classes -
Field Summary
Fields inherited from class org.jmol.util.JSONWriter
indent, oc
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
protected Object
getAndCheckValue
(Map<String, Object> map, String key) getProperty
(int modelIndex, String key) void
void
toString()
void
writeAtoms
(int modelIndex) void
writeBonds
(int modelIndex) void
writeJob
(int iJob) void
void
void
void
void
int
writeModel
(int modelIndex) void
writeModelMetadata
(int modelIndex) void
void
void
void
writeTopology
(int modelIndex) int
writeVibrations
(int modelIndex) Methods inherited from class org.jmol.util.JSONWriter
append, arrayAdd, arrayClose, arrayOpen, closeStream, mapAddKey, mapAddKeyValue, mapAddKeyValueRaw, mapAddMapAllExcept, mapClose, mapOpen, setModifyKeys, setStream, setWhiteSpace, setWriteNullAsString, writeArray, writeBoolean, writeList, writeMap, writeNull, writeNumber, writeString, writeString
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Constructor Details
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QCJSONWriter
public QCJSONWriter()
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Method Details
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set
- Specified by:
set
in interfaceJmolWriter
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write
- Specified by:
write
in interfaceJmolWriter
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toString
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writeJSON
public void writeJSON() -
writeSchemaMetadata
public void writeSchemaMetadata() -
openSchema
public void openSchema() -
writeMagic
public void writeMagic() -
closeSchema
public void closeSchema() -
writeJobs
public void writeJobs() -
writeJob
public void writeJob(int iJob) -
writeJobMetadata
public void writeJobMetadata() -
writeModels
public void writeModels() -
writeModel
public int writeModel(int modelIndex) -
writeTopology
public void writeTopology(int modelIndex) -
getProperty
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writeModelMetadata
public void writeModelMetadata(int modelIndex) -
writeAtoms
public void writeAtoms(int modelIndex) -
writeBonds
public void writeBonds(int modelIndex) -
writeVibrations
public int writeVibrations(int modelIndex) -
getAndCheckValue
- Overrides:
getAndCheckValue
in classJSONWriter
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writeMOBases
public void writeMOBases() -
writeObject
- Overrides:
writeObject
in classJSONWriter
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