MultiConfMoleculeInputProcessor.
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#include <DefaultMultiConfMoleculeInputProcessor.hpp>
◆ SharedPointer
◆ DefaultMultiConfMoleculeInputProcessor()
◆ init()
bool CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::init |
( |
MolecularGraph & |
tgt_molgraph | ) |
const |
|
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.
Implements CDPL::Chem::MultiConfMoleculeInputProcessor.
◆ 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.
Implements CDPL::Chem::MultiConfMoleculeInputProcessor.
◆ 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.
Implements CDPL::Chem::MultiConfMoleculeInputProcessor.
◆ DEF_ATOM_PROPERTY_FLAGS
constexpr unsigned int CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DEF_ATOM_PROPERTY_FLAGS |
|
staticconstexpr |
◆ DEF_BOND_PROPERTY_FLAGS
constexpr unsigned int CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DEF_BOND_PROPERTY_FLAGS |
|
staticconstexpr |
The documentation for this class was generated from the following file: