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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Writer for molecular graph data in XYZ format to an output stream. More...
Inheritance diagram for CDPL.Chem.XYZMolecularGraphWriter:Public Member Functions | |
| None | __init__ (Base.OStream os) |
Constructs a XYZMolecularGraphWriter instance that will write data of molecular graphs to the output stream os. More... | |
| Public Member Functions inherited from CDPL.Chem.MolecularGraphWriterBase | |
| None | __init__ () |
Contructs the MolecularGraphWriterBase instance. | |
| MolecularGraphWriterBase | write (MolecularGraph molgraph) |
| Writes the MolecularGraph object molgraph. More... | |
| None | close () |
| Writes format dependent data (if required) to mark the end of output. More... | |
| bool | __bool__ () |
| Returns a boolean indicating the error state of the writer. More... | |
| bool | __nonzero__ () |
| Returns a boolean indicating the error state of the writer. More... | |
| Public Member Functions inherited from CDPL.Base.DataIOBase | |
| int | registerIOCallback (VoidDataIOBaseFunctor func) |
| Registers an I/O callback target function. More... | |
| None | unregisterIOCallback (int id) |
| Unregisters the I/O callback function specified by id. More... | |
| None | invokeIOCallbacks (float progress) |
Invokes all registered I/O callback functions with the argument self. More... | |
| None | clearIOCallbacks () |
| Clears all registered I/O callback functions. | |
| Public Member Functions inherited from CDPL.Base.ControlParameterContainer | |
| None | setParameter (LookupKey key, Any val) |
| Sets the value of the control-parameter specified by key to val. More... | |
| bool | removeParameter (LookupKey key) |
| Removes the entry for the control-parameter specified by key. More... | |
| Any | getParameter (LookupKey key, bool throw_=False, bool local=False) |
| Returns the value of the control-parameter specified by key. More... | |
| Any | getParameterOrDefault (LookupKey key, Any def_val, bool local=False) |
| Returns the value of the control-parameter specified by key , or the default value def_val if an entry does not exist. More... | |
| bool | isParameterSet (LookupKey key, bool local=False) |
| Tells whether or not a value has been assigned to the control-parameter specified by key. More... | |
| None | clearParameters () |
| Erases all container entries. More... | |
| None | addParameters (ControlParameterContainer cntnr) |
Adds the control-parameter value entries of the ControlParameterContainer instance cntnr. More... | |
| None | copyParameters (ControlParameterContainer cntnr) |
| Replaces the current control-parameter entries by a copy of the entries in cntnr. More... | |
| int | getNumParameters () |
| Returns the number of container entries. More... | |
| int | registerParameterChangedCallback (VoidLookupKeyAnyFunctor func) |
| Registers a callback target function that gets invoked when the value of a control-parameter has changed. More... | |
| None | unregisterParameterChangedCallback (int id) |
| Unregisters the callback specified by id. More... | |
| int | registerParameterRemovedCallback (VoidLookupKeyFunctor func) |
| Registers a callback target function that gets invoked when a control-parameter entry has been removed. More... | |
| None | unregisterParameterRemovedCallback (int id) |
| Unregisters the callback specified by id. More... | |
| int | registerParentChangedCallback (VoidFunctor func) |
| Registers a callback target function that gets invoked when the parent container has been changed or was detached. More... | |
| None | unregisterParentChangedCallback (int id) |
| Unregisters the callback specified by id. More... | |
| ControlParameterContainer | getParent () |
| Returns the parent control-parameter container. More... | |
| None | setParent (ControlParameterContainer cntnr) |
| Sets or removes the parent control-parameter container used to resolve requests for missing entries. More... | |
| list | getParameterKeys () |
| Returns a list containing the keys of the current control-parameter entries. More... | |
| list | getParameterValues () |
| Returns a list containing the values of the current control-parameter entries. More... | |
| list | getParameters () |
| Returns a reference to itself. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| Any | __getitem__ (LookupKey key) |
| Returns the value of the control-parameter specified by key. More... | |
| None | __setitem__ (LookupKey key, Any val) |
| Sets the value of the control-parameter specified by key to val. More... | |
| bool | __delitem__ (LookupKey key) |
| Removes the entry for the control-parameter specified by key. More... | |
| bool | __contains__ (LookupKey key) |
| Tells whether or not a value has been assigned to the control-parameter specified by key. More... | |
| int | __len__ () |
| Returns the number of container entries. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Base.ControlParameterContainer | |
| objectID = property(getObjectID) | |
| parent = property(getParent, setParent) | |
| parameterKeys = property(getParameterKeys) | |
| parameterValues = property(getParameterValues) | |
| parameters = property(getParameters) | |
| numParameters = property(getNumParameters) | |
Writer for molecular graph data in XYZ format to an output stream.
The writer implements the Base.DataWriter interface for molecular graphs and emits one record per call to write(). The configuration of the output formatting is controlled by the I/O-related control parameters registered for the writer instance.
| None CDPL.Chem.XYZMolecularGraphWriter.__init__ | ( | Base.OStream | os | ) |
Constructs a XYZMolecularGraphWriter instance that will write data of molecular graphs to the output stream os.
| os | The output stream to write to. |
1.9.1