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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 angle-bending interaction defined over an atom triplet. More...
Inheritance diagram for CDPL.ForceField.MMFF94AngleBendingInteraction:Public Member Functions | |
| None | __init__ (MMFF94AngleBendingInteraction iactn) |
Initializes a copy of the MMFF94AngleBendingInteraction instance iactn. More... | |
| None | __init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int angle_type_idx, bool linear, float force_const, float ref_angle) |
| Constructs the angle-bending interaction parameter set. More... | |
| int | getTerminalAtom1Index () |
| Returns the zero-based index of the first terminal atom. More... | |
| int | getTerminalAtom2Index () |
| Returns the zero-based index of the second terminal atom. More... | |
| int | getCenterAtomIndex () |
| Returns the zero-based index of the central (vertex) atom. 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 central atom (alias for getCenterAtomIndex()). More... | |
| int | getAtom3Index () |
| Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()). More... | |
| int | getAngleTypeIndex () |
| Returns the MMFF94 angle type index. More... | |
| bool | isLinearAngle () |
| Tells whether the equilibrium angle is near linear (180°). More... | |
| float | getForceConstant () |
| Returns the angle-bending force constant. More... | |
| float | getReferenceAngle () |
| Returns the reference angle. More... | |
| None | setReferenceAngle (float angle) |
| Sets the reference angle. More... | |
| MMFF94AngleBendingInteraction | assign (MMFF94AngleBendingInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction 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) | |
| atom1Index = property(getAtom1Index) | |
| atom2Index = property(getAtom2Index) | |
| atom3Index = property(getAtom3Index) | |
| angleTypeIndex = property(getAngleTypeIndex) | |
| linear = property(isLinearAngle) | |
| forceConstant = property(getForceConstant) | |
| referenceAngle = property(getReferenceAngle, setReferenceAngle) | |
Stores parameters for a single MMFF94 angle-bending interaction defined over an atom triplet.
| None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__ | ( | MMFF94AngleBendingInteraction | iactn | ) |
Initializes a copy of the MMFF94AngleBendingInteraction instance iactn.
| iactn | The MMFF94AngleBendingInteraction instance to copy. |
| None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__ | ( | int | term_atom1_idx, |
| int | ctr_atom_idx, | ||
| int | term_atom2_idx, | ||
| int | angle_type_idx, | ||
| bool | linear, | ||
| float | force_const, | ||
| float | ref_angle | ||
| ) |
Constructs the angle-bending interaction parameter set.
| term_atom1_idx | The zero-based index of the first terminal atom. |
| ctr_atom_idx | The zero-based index of the central (vertex) atom. |
| term_atom2_idx | The zero-based index of the second terminal atom. |
| angle_type_idx | The MMFF94 angle type index (0-8). |
| linear | True if the equilibrium angle is near linear (180°). |
| force_const | The angle-bending force constant. |
| ref_angle | The reference angle \( \Theta_0 \) (in degrees). |
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom1Index | ( | ) |
Returns the zero-based index of the first terminal atom.
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom2Index | ( | ) |
Returns the zero-based index of the second terminal atom.
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getCenterAtomIndex | ( | ) |
Returns the zero-based index of the central (vertex) atom.
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom1Index | ( | ) |
Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()).
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom2Index | ( | ) |
Returns the zero-based index of the central atom (alias for getCenterAtomIndex()).
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom3Index | ( | ) |
Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()).
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getAngleTypeIndex | ( | ) |
Returns the MMFF94 angle type index.
| bool CDPL.ForceField.MMFF94AngleBendingInteraction.isLinearAngle | ( | ) |
Tells whether the equilibrium angle is near linear (180°).
True if the angle is near linear, and False otherwise. | float CDPL.ForceField.MMFF94AngleBendingInteraction.getForceConstant | ( | ) |
Returns the angle-bending force constant.
| float CDPL.ForceField.MMFF94AngleBendingInteraction.getReferenceAngle | ( | ) |
Returns the reference angle.
| None CDPL.ForceField.MMFF94AngleBendingInteraction.setReferenceAngle | ( | float | angle | ) |
Sets the reference angle.
| angle | The new reference angle \( \Theta_0 \) (in degrees). |
| MMFF94AngleBendingInteraction CDPL.ForceField.MMFF94AngleBendingInteraction.assign | ( | MMFF94AngleBendingInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction instance iactn.
| iactn | The MMFF94AngleBendingInteraction instance to copy. |
| int CDPL.ForceField.MMFF94AngleBendingInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94AngleBendingInteraction 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 MMFF94AngleBendingInteraction 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