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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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Reader for molecule data in XYZ format from an input stream. More...
Inheritance diagram for CDPL.Chem.XYZMoleculeReader:Public Member Functions | |
| None | __init__ (Base.IStream is) |
Constructs a XYZMoleculeReader instance that will read the molecule data from the input stream is. More... | |
| Public Member Functions inherited from CDPL.Chem.MoleculeReaderBase | |
| None | __init__ () |
Initializes the MoleculeReaderBase instance. | |
| MoleculeReaderBase | read (Molecule mol, bool overwrite=True) |
| Reads the data record at the current record index and stores the read data in mol. More... | |
| MoleculeReaderBase | read (int idx, Molecule mol, bool overwrite=True) |
| Reads the data record at index idx and stores the read data in mol. More... | |
| MoleculeReaderBase | skip () |
| Skips the data record at the current record index. More... | |
| bool | hasMoreData () |
| Tells if there are any data records left to read. More... | |
| int | getRecordIndex () |
| Returns the index of the current data record. More... | |
| None | setRecordIndex (int idx) |
| Sets the index of the current data record to idx. More... | |
| int | getNumRecords () |
| Returns the total number of available data records. More... | |
| None | close () |
| Performs a reader specific shutdown operation (if required). More... | |
| bool | __nonzero__ () |
| bool | __bool__ () |
| 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 value) |
| 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_value, bool local=False) |
| 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 in the ControlParameterContainer instance cntnr. More... | |
| None | copyParameters (ControlParameterContainer cntnr) |
| Replaces the current set of properties 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 a reference to 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 () |
| list | getParameterValues () |
| 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) |
| None | __setitem__ (LookupKey key, Any value) |
| bool | __delitem__ (LookupKey key) |
| bool | __contains__ (LookupKey key) |
Returns the result of the membership test operation key in self. More... | |
| int | __len__ () |
Additional Inherited Members | |
| Properties inherited from CDPL.Chem.MoleculeReaderBase | |
| numRecords = property(getNumRecords) | |
| 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) | |
Reader for molecule data in XYZ format from an input stream.
The reader decodes one molecule per record. The configuration of the input parsing is controlled by the I/O-related control parameters registered for the reader instance.
| None CDPL.Chem.XYZMoleculeReader.__init__ | ( | Base.IStream | is | ) |
Constructs a XYZMoleculeReader instance that will read the molecule data from the input stream is.
| is | The input stream to read from. |
1.9.1