MultiConfMoleculeInputProcessor.
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#include <MultiConfMoleculeInputProcessor.hpp>
◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MultiConfMoleculeInputProcessor
implementations.
◆ ~MultiConfMoleculeInputProcessor()
virtual CDPL::Chem::MultiConfMoleculeInputProcessor::~MultiConfMoleculeInputProcessor |
( |
| ) |
|
|
inlinevirtual |
Virtual destructor.
Destroys the MultiConfMoleculeInputProcessor
instance and frees all allocated resources.
◆ init()
virtual bool CDPL::Chem::MultiConfMoleculeInputProcessor::init |
( |
MolecularGraph & |
tgt_molgraph | ) |
const |
|
pure virtual |
Performs initial tests and necessary setup tasks for a newly read-in potential multi-conformer molecule.
- Parameters
-
tgt_molgraph | The concerned part of the read-in molecule that stores the conformations. |
- Returns
true
if tgt_molgraph is a possible multi-conformer molecule, and false
otherwise.
Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.
◆ isConformation()
Checks if conf_molgraph represents a conformation of tgt_molgraph.
- Parameters
-
tgt_molgraph | The molecular graph for which to check if conf_molgraph represents a ne conformation. |
conf_molgraph | A molecular graph representing a possible conformation of tgt_molgraph. |
- Returns
false
if conf_molgraph does not represent a conformer of tgt_molgraph, and true
otherwise.
Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.
◆ addConformation()
Tries to append a new conformation to the list of previously read-in conformers of tgt_molgraph.
- Parameters
-
tgt_molgraph | The concerned part of target molecule that stores the read-in conformations. |
conf_molgraph | A molecular graph storing the conformation to append. |
- Returns
false
if conf_molgraph does not represent a conformer of tgt_molgraph, and true
if the new conformation was successfully appended.
Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.
The documentation for this class was generated from the following file: