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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 out-of-plane bending interaction at a trigonal center. More...
Inheritance diagram for CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction:Public Member Functions | |
| None | __init__ (MMFF94OutOfPlaneBendingInteraction iactn) |
Initializes a copy of the MMFF94OutOfPlaneBendingInteraction instance iactn. More... | |
| None | __init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int oop_atom_idx, float force_const) |
| Constructs the out-of-plane bending interaction parameter set. More... | |
| int | getTerminalAtom1Index () |
| Returns the zero-based index of the first in-plane terminal atom i. More... | |
| int | getTerminalAtom2Index () |
| Returns the zero-based index of the second in-plane terminal atom k. More... | |
| int | getCenterAtomIndex () |
| Returns the zero-based index of the central trigonal atom j. More... | |
| int | getOutOfPlaneAtomIndex () |
| Returns the zero-based index of the out-of-plane atom l. More... | |
| int | getAtom1Index () |
| Returns the zero-based index of the first in-plane terminal atom (alias for getTerminalAtom1Index()). More... | |
| int | getAtom2Index () |
| Returns the zero-based index of the central atom (alias for getCenterAtomIndex()). More... | |
| int | getAtom3Index () |
| Returns the zero-based index of the second in-plane terminal atom (alias for getTerminalAtom2Index()). More... | |
| int | getAtom4Index () |
| Returns the zero-based index of the out-of-plane atom (alias for getOutOfPlaneAtomIndex()). More... | |
| float | getForceConstant () |
| Returns the out-of-plane force constant. More... | |
| MMFF94OutOfPlaneBendingInteraction | assign (MMFF94OutOfPlaneBendingInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94OutOfPlaneBendingInteraction 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) | |
| ctrAtomIndex = property(getCenterAtomIndex) | |
| oopAtomIndex = property(getOutOfPlaneAtomIndex) | |
| atom1Index = property(getAtom1Index) | |
| atom2Index = property(getAtom2Index) | |
| atom3Index = property(getAtom3Index) | |
| atom4Index = property(getAtom4Index) | |
| forceConstant = property(getForceConstant) | |
Stores parameters for a single MMFF94 out-of-plane bending interaction at a trigonal center.
| None CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.__init__ | ( | MMFF94OutOfPlaneBendingInteraction | iactn | ) |
Initializes a copy of the MMFF94OutOfPlaneBendingInteraction instance iactn.
| iactn | The MMFF94OutOfPlaneBendingInteraction instance to copy. |
| None CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.__init__ | ( | int | term_atom1_idx, |
| int | ctr_atom_idx, | ||
| int | term_atom2_idx, | ||
| int | oop_atom_idx, | ||
| float | force_const | ||
| ) |
Constructs the out-of-plane bending interaction parameter set.
| term_atom1_idx | The zero-based index of the first in-plane terminal atom i. |
| ctr_atom_idx | The zero-based index of the central trigonal atom j. |
| term_atom2_idx | The zero-based index of the second in-plane terminal atom k. |
| oop_atom_idx | The zero-based index of the out-of-plane atom l. |
| force_const | The out-of-plane force constant \( k_{oop} \). |
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getTerminalAtom1Index | ( | ) |
Returns the zero-based index of the first in-plane terminal atom i.
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getTerminalAtom2Index | ( | ) |
Returns the zero-based index of the second in-plane terminal atom k.
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getCenterAtomIndex | ( | ) |
Returns the zero-based index of the central trigonal atom j.
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getOutOfPlaneAtomIndex | ( | ) |
Returns the zero-based index of the out-of-plane atom l.
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getAtom1Index | ( | ) |
Returns the zero-based index of the first in-plane terminal atom (alias for getTerminalAtom1Index()).
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getAtom2Index | ( | ) |
Returns the zero-based index of the central atom (alias for getCenterAtomIndex()).
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getAtom3Index | ( | ) |
Returns the zero-based index of the second in-plane terminal atom (alias for getTerminalAtom2Index()).
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getAtom4Index | ( | ) |
Returns the zero-based index of the out-of-plane atom (alias for getOutOfPlaneAtomIndex()).
| float CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getForceConstant | ( | ) |
Returns the out-of-plane force constant.
| MMFF94OutOfPlaneBendingInteraction CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.assign | ( | MMFF94OutOfPlaneBendingInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94OutOfPlaneBendingInteraction instance iactn.
| iactn | The MMFF94OutOfPlaneBendingInteraction instance to copy. |
| int CDPL.ForceField.MMFF94OutOfPlaneBendingInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94OutOfPlaneBendingInteraction 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 MMFF94OutOfPlaneBendingInteraction 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