Chemical Data Processing Library Python API - Version 1.1.1
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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) |
Initializes the MMFF94AngleBendingInteraction instance. More... | |
int | getTerminalAtom1Index () |
int | getTerminalAtom2Index () |
int | getCenterAtomIndex () |
int | getAtom1Index () |
int | getAtom2Index () |
int | getAtom3Index () |
int | getAngleTypeIndex () |
bool | isLinearAngle () |
float | getForceConstant () |
float | getReferenceAngle () |
None | setReferenceAngle (float angle) |
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) | |
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 | ||
) |
Initializes the MMFF94AngleBendingInteraction instance.
term_atom1_idx | |
ctr_atom_idx | |
term_atom2_idx | |
angle_type_idx | |
linear | |
force_const | |
ref_angle |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom2Index | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getCenterAtomIndex | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom2Index | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom3Index | ( | ) |
int CDPL.ForceField.MMFF94AngleBendingInteraction.getAngleTypeIndex | ( | ) |
bool CDPL.ForceField.MMFF94AngleBendingInteraction.isLinearAngle | ( | ) |
float CDPL.ForceField.MMFF94AngleBendingInteraction.getForceConstant | ( | ) |
float CDPL.ForceField.MMFF94AngleBendingInteraction.getReferenceAngle | ( | ) |
None CDPL.ForceField.MMFF94AngleBendingInteraction.setReferenceAngle | ( | float | angle | ) |
angle |
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()
.