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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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Calculator that uses a Modified Hückel Molecular Orbital (MHMO) treatment to compute pi-electron densities, pi-charges, pi-bond orders and the total pi-electron energy of a molecular graph. More...
Inheritance diagram for CDPL.MolProp.MHMOPiChargeCalculator:Public Member Functions | |
| None | __init__ () |
Constructs the MHMOPiChargeCalculator instance. | |
| None | __init__ (Chem.MolecularGraph molgraph) |
Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for molgraph. More... | |
| None | __init__ (Chem.ElectronSystemList pi_sys_list, Chem.MolecularGraph molgraph) |
Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for the given pi-electron systems of molgraph. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | localizedPiBonds (bool localized) |
| Specifies whether the calculation shall use localized pi-bonds. More... | |
| bool | localizedPiBonds () |
| Specifies whether the calculation shall use localized pi-bonds. More... | |
| None | calculate (Chem.MolecularGraph molgraph) |
| Performs the MHMO calculation for molgraph, perceiving the pi-electron systems on the fly. More... | |
| None | calculate (Chem.ElectronSystemList pi_sys_list, Chem.MolecularGraph molgraph) |
| Performs the MHMO calculation for the given pi-electron systems of molgraph. More... | |
| float | getElectronDensity (int atom_idx) |
| Returns the calculated pi-electron density of the atom at index atom_idx. More... | |
| float | getCharge (int atom_idx) |
| Returns the calculated pi-charge of the atom at index atom_idx. More... | |
| float | getBondOrder (int bond_idx) |
| Returns the calculated pi-bond order of the bond at index bond_idx. More... | |
| float | getEnergy () |
| Returns the total pi-electron energy of the molecular graph from the last calculation. More... | |
Properties | |
| objectID = property(getObjectID) | |
| locPiBonds = property(localizedPiBonds, localizedPiBonds) | |
| energy = property(getEnergy) | |
Calculator that uses a Modified Hückel Molecular Orbital (MHMO) treatment to compute pi-electron densities, pi-charges, pi-bond orders and the total pi-electron energy of a molecular graph.
The calculator can either perceive the pi-electron systems of the molecular graph itself (via Chem.ElectronSystemList) or accept a pre-computed list of pi-systems. The MHMO parameter set follows the parameterization described in the PhD thesis of Thomas Kleinöder (Computer Chemistry Center, Univ. Erlangen-Nuremberg, 2005).
| None CDPL.MolProp.MHMOPiChargeCalculator.__init__ | ( | Chem.MolecularGraph | molgraph | ) |
Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for molgraph.
The pi-electron systems are perceived from molgraph.
| molgraph | The molecular graph for which to perform the MHMO calculation. |
| None CDPL.MolProp.MHMOPiChargeCalculator.__init__ | ( | Chem.ElectronSystemList | pi_sys_list, |
| Chem.MolecularGraph | molgraph | ||
| ) |
Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for the given pi-electron systems of molgraph.
| pi_sys_list | The list of pi-electron systems. |
| molgraph | The molecular graph. |
| int CDPL.MolProp.MHMOPiChargeCalculator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MHMOPiChargeCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MHMOPiChargeCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| None CDPL.MolProp.MHMOPiChargeCalculator.localizedPiBonds | ( | bool | localized | ) |
Specifies whether the calculation shall use localized pi-bonds.
| localized | If True, conjugated pi-systems are treated as a set of localized pi-bonds. |
| bool CDPL.MolProp.MHMOPiChargeCalculator.localizedPiBonds | ( | ) |
Specifies whether the calculation shall use localized pi-bonds.
| localized | If True, conjugated pi-systems are treated as a set of localized pi-bonds. |
| None CDPL.MolProp.MHMOPiChargeCalculator.calculate | ( | Chem.MolecularGraph | molgraph | ) |
Performs the MHMO calculation for molgraph, perceiving the pi-electron systems on the fly.
| molgraph | The molecular graph for which to perform the MHMO calculation. |
| None CDPL.MolProp.MHMOPiChargeCalculator.calculate | ( | Chem.ElectronSystemList | pi_sys_list, |
| Chem.MolecularGraph | molgraph | ||
| ) |
Performs the MHMO calculation for the given pi-electron systems of molgraph.
| pi_sys_list | The list of pi-electron systems. |
| molgraph | The molecular graph. |
| float CDPL.MolProp.MHMOPiChargeCalculator.getElectronDensity | ( | int | atom_idx | ) |
Returns the calculated pi-electron density of the atom at index atom_idx.
| atom_idx | The zero-based atom index. |
| Base.IndexError | if atom_idx is out of bounds. |
| float CDPL.MolProp.MHMOPiChargeCalculator.getCharge | ( | int | atom_idx | ) |
Returns the calculated pi-charge of the atom at index atom_idx.
| atom_idx | The zero-based atom index. |
| Base.IndexError | if atom_idx is out of bounds. |
| float CDPL.MolProp.MHMOPiChargeCalculator.getBondOrder | ( | int | bond_idx | ) |
Returns the calculated pi-bond order of the bond at index bond_idx.
| bond_idx | The zero-based bond index. |
| Base.IndexError | if bond_idx is out of bounds. |
| float CDPL.MolProp.MHMOPiChargeCalculator.getEnergy | ( | ) |
Returns the total pi-electron energy of the molecular graph from the last calculation.
1.9.1