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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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Stores parameters for a single MMFF94 torsion interaction over an atom quadruplet i-j-k-l. More...
Inheritance diagram for CDPL.ForceField.MMFF94TorsionInteraction:Public Member Functions | |
| None | __init__ (MMFF94TorsionInteraction iactn) |
Initializes a copy of the MMFF94TorsionInteraction instance iactn. More... | |
| None | __init__ (int term_atom1_idx, int ctr_atom1_idx, int ctr_atom2_idx, int term_atom2_idx, int tor_type_idx, float tor_param1, float tor_param2, float tor_param3) |
| Constructs the torsion interaction parameter set. More... | |
| int | getTerminalAtom1Index () |
| Returns the zero-based index of the first terminal atom i. More... | |
| int | getTerminalAtom2Index () |
| Returns the zero-based index of the second terminal atom l. More... | |
| int | getCenterAtom1Index () |
| Returns the zero-based index of the first central atom j. More... | |
| int | getCenterAtom2Index () |
| Returns the zero-based index of the second central atom k. More... | |
| int | getAtom1Index () |
| Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()). More... | |
| int | getAtom2Index () |
| Returns the zero-based index of the first central atom (alias for getCenterAtom1Index()). More... | |
| int | getAtom3Index () |
| Returns the zero-based index of the second central atom (alias for getCenterAtom2Index()). More... | |
| int | getAtom4Index () |
| Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()). More... | |
| int | getTorsionTypeIndex () |
| Returns the MMFF94 torsion type index. More... | |
| float | getTorsionParameter1 () |
| Returns the first torsion parameter. More... | |
| float | getTorsionParameter2 () |
| Returns the second torsion parameter. More... | |
| float | getTorsionParameter3 () |
| Returns the third torsion parameter. More... | |
| MMFF94TorsionInteraction | assign (MMFF94TorsionInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94TorsionInteraction instance iactn. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
Properties | |
| objectID = property(getObjectID) | |
| termAtom1Index = property(getTerminalAtom1Index) | |
| termAtom2Index = property(getTerminalAtom2Index) | |
| ctrAtom1Index = property(getCenterAtom1Index) | |
| ctrAtom2Index = property(getCenterAtom2Index) | |
| atom1Index = property(getAtom1Index) | |
| atom2Index = property(getAtom2Index) | |
| atom3Index = property(getAtom3Index) | |
| atom4Index = property(getAtom4Index) | |
| torsionTypeIndex = property(getTorsionTypeIndex) | |
| torsionParam1 = property(getTorsionParameter1) | |
| torsionParam2 = property(getTorsionParameter2) | |
| torsionParam3 = property(getTorsionParameter3) | |
Stores parameters for a single MMFF94 torsion interaction over an atom quadruplet i-j-k-l.
| None CDPL.ForceField.MMFF94TorsionInteraction.__init__ | ( | MMFF94TorsionInteraction | iactn | ) |
Initializes a copy of the MMFF94TorsionInteraction instance iactn.
| iactn | The MMFF94TorsionInteraction instance to copy. |
| None CDPL.ForceField.MMFF94TorsionInteraction.__init__ | ( | int | term_atom1_idx, |
| int | ctr_atom1_idx, | ||
| int | ctr_atom2_idx, | ||
| int | term_atom2_idx, | ||
| int | tor_type_idx, | ||
| float | tor_param1, | ||
| float | tor_param2, | ||
| float | tor_param3 | ||
| ) |
Constructs the torsion interaction parameter set.
| term_atom1_idx | The zero-based index of the first terminal atom i. |
| ctr_atom1_idx | The zero-based index of the first central atom j (bonded to i and k). |
| ctr_atom2_idx | The zero-based index of the second central atom k (bonded to j and l). |
| term_atom2_idx | The zero-based index of the second terminal atom l. |
| tor_type_idx | The MMFF94 torsion type index (0-5). |
| tor_param1 | The torsion parameter \( V_1 \). |
| tor_param2 | The torsion parameter \( V_2 \). |
| tor_param3 | The torsion parameter \( V_3 \). |
| int CDPL.ForceField.MMFF94TorsionInteraction.getTerminalAtom1Index | ( | ) |
Returns the zero-based index of the first terminal atom i.
| int CDPL.ForceField.MMFF94TorsionInteraction.getTerminalAtom2Index | ( | ) |
Returns the zero-based index of the second terminal atom l.
| int CDPL.ForceField.MMFF94TorsionInteraction.getCenterAtom1Index | ( | ) |
Returns the zero-based index of the first central atom j.
| int CDPL.ForceField.MMFF94TorsionInteraction.getCenterAtom2Index | ( | ) |
Returns the zero-based index of the second central atom k.
| int CDPL.ForceField.MMFF94TorsionInteraction.getAtom1Index | ( | ) |
Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()).
| int CDPL.ForceField.MMFF94TorsionInteraction.getAtom2Index | ( | ) |
Returns the zero-based index of the first central atom (alias for getCenterAtom1Index()).
| int CDPL.ForceField.MMFF94TorsionInteraction.getAtom3Index | ( | ) |
Returns the zero-based index of the second central atom (alias for getCenterAtom2Index()).
| int CDPL.ForceField.MMFF94TorsionInteraction.getAtom4Index | ( | ) |
Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()).
| int CDPL.ForceField.MMFF94TorsionInteraction.getTorsionTypeIndex | ( | ) |
Returns the MMFF94 torsion type index.
| float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter1 | ( | ) |
Returns the first torsion parameter.
| float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter2 | ( | ) |
Returns the second torsion parameter.
| float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter3 | ( | ) |
Returns the third torsion parameter.
| MMFF94TorsionInteraction CDPL.ForceField.MMFF94TorsionInteraction.assign | ( | MMFF94TorsionInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94TorsionInteraction instance iactn.
| iactn | The MMFF94TorsionInteraction instance to copy. |
| int CDPL.ForceField.MMFF94TorsionInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94TorsionInteraction 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 MMFF94TorsionInteraction 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().
1.9.1