public class QCJSONWriter extends JSONWriter
Modifier and Type | Class and Description |
---|---|
class |
QCJSONWriter.SparseArray |
Modifier and Type | Field and Description |
---|---|
private int |
basisID |
private int[][] |
dfCoefMaps |
private boolean |
filterMOs |
private java.util.Map<java.lang.String,java.lang.String> |
htBasisMap |
private static java.util.Map<java.lang.String,java.lang.String> |
integrationKeyMap |
private java.util.Map<java.lang.String,java.lang.Object> |
moBases |
private javajs.util.Lst<int[]> |
shells |
private Viewer |
vwr |
indent, oc
Constructor and Description |
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QCJSONWriter() |
Modifier and Type | Method and Description |
---|---|
private java.lang.String |
addBasis(java.util.Map<java.lang.String,java.lang.Object> moData)
Add a basis to the associative array moBases keyed on its hashcode
|
void |
closeSchema() |
private java.lang.Object |
fixCoefficients(double[] coeffs)
Jmol allows for a set of arrays that map coefficient indicies with
nonstandard order to Gaussian/Molden order.
|
private static java.util.Map<java.lang.String,java.lang.String> |
fixIntegration()
When an MO is calculated in Jmol, Jmol will check the integration so that
it can be checked to be close to 1.0000.
|
private java.lang.String |
formatNumber(float x) |
protected java.lang.Object |
getAndCheckValue(java.util.Map<java.lang.String,java.lang.Object> map,
java.lang.String key) |
private java.lang.Object |
getAuxiliaryData(int modelIndex,
java.lang.String key) |
java.lang.Object |
getProperty(int modelIndex,
java.lang.String key) |
private boolean |
haveMOData(int modelIndex) |
private boolean |
isVibration(int modelIndex) |
void |
openSchema() |
void |
set(Viewer viewer,
java.io.OutputStream os) |
private void |
setDFCoord(java.util.Map<java.lang.String,java.lang.Object> moData) |
java.lang.String |
toString() |
void |
writeAtoms(int modelIndex) |
void |
writeBonds(int modelIndex) |
void |
writeJob(int iJob) |
void |
writeJobMetadata() |
void |
writeJobs() |
void |
writeJSON() |
void |
writeMagic() |
private void |
writeMapKeyValueUnits(java.lang.String key,
java.lang.Object value,
java.lang.String units) |
void |
writeMOBases() |
private void |
writeMOData(int modelIndex) |
int |
writeModel(int modelIndex) |
void |
writeModelMetadata(int modelIndex) |
void |
writeModels() |
void |
writeObject(java.lang.Object o) |
private void |
writePrefix_Units(java.lang.String prefix,
java.lang.String units) |
void |
writeSchemaMetadata() |
void |
writeTopology(int modelIndex) |
int |
writeVibrations(int modelIndex) |
append, arrayAdd, arrayClose, arrayOpen, closeStream, mapAddKey, mapAddKeyValue, mapAddKeyValueRaw, mapAddMapAllExcept, mapClose, mapOpen, setModifyKeys, setStream, setWriteNullAsString, writeArray, writeBoolean, writeList, writeMap, writeNull, writeNumber, writeString, writeString
private java.util.Map<java.lang.String,java.lang.Object> moBases
private java.util.Map<java.lang.String,java.lang.String> htBasisMap
private boolean filterMOs
private Viewer vwr
private int basisID
private javajs.util.Lst<int[]> shells
private int[][] dfCoefMaps
private static java.util.Map<java.lang.String,java.lang.String> integrationKeyMap
public void set(Viewer viewer, java.io.OutputStream os)
public java.lang.String toString()
toString
in class java.lang.Object
public void writeJSON()
public void writeSchemaMetadata()
public void openSchema()
public void writeMagic()
public void closeSchema()
public void writeJobs()
public void writeJob(int iJob)
public void writeJobMetadata()
public void writeModels()
public int writeModel(int modelIndex)
public void writeTopology(int modelIndex)
public java.lang.Object getProperty(int modelIndex, java.lang.String key)
private boolean isVibration(int modelIndex)
public void writeModelMetadata(int modelIndex)
public void writeAtoms(int modelIndex)
private java.lang.String formatNumber(float x)
private void writePrefix_Units(java.lang.String prefix, java.lang.String units)
public void writeBonds(int modelIndex)
public int writeVibrations(int modelIndex)
private void writeMapKeyValueUnits(java.lang.String key, java.lang.Object value, java.lang.String units)
private boolean haveMOData(int modelIndex)
private java.lang.Object getAuxiliaryData(int modelIndex, java.lang.String key)
private void writeMOData(int modelIndex)
private static java.util.Map<java.lang.String,java.lang.String> fixIntegration()
protected java.lang.Object getAndCheckValue(java.util.Map<java.lang.String,java.lang.Object> map, java.lang.String key)
getAndCheckValue
in class JSONWriter
private java.lang.Object fixCoefficients(double[] coeffs)
coeffs
- private void setDFCoord(java.util.Map<java.lang.String,java.lang.Object> moData)
private java.lang.String addBasis(java.util.Map<java.lang.String,java.lang.Object> moData)
moData
- public void writeMOBases()
public void writeObject(java.lang.Object o)
writeObject
in class JSONWriter