Chemical Data Processing Library Python API - Version 1.1.1
|
Public Member Functions | |
None | __init__ (MMFF94StretchBendInteraction iactn) |
Initializes a copy of the MMFF94StretchBendInteraction instance iactn. More... | |
None | __init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int sb_type_idx, float ref_angle, float ref_length1, float ref_length2, float ijk_force_const, float kji_force_const) |
Initializes the MMFF94StretchBendInteraction instance. More... | |
int | getTerminalAtom1Index () |
int | getTerminalAtom2Index () |
int | getCenterAtomIndex () |
int | getAtom1Index () |
int | getAtom2Index () |
int | getAtom3Index () |
int | getStretchBendTypeIndex () |
float | getIJKForceConstant () |
float | getKJIForceConstant () |
float | getReferenceAngle () |
None | setReferenceAngle (float angle) |
float | getReferenceLength1 () |
None | setReferenceLength1 (float length) |
float | getReferenceLength2 () |
None | setReferenceLength2 (float length) |
MMFF94StretchBendInteraction | assign (MMFF94StretchBendInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteraction 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) | |
stretchBendTypeIndex = property(getStretchBendTypeIndex) | |
referenceAngle = property(getReferenceAngle, setReferenceAngle) | |
referenceLength1 = property(getReferenceLength1, setReferenceLength1) | |
referenceLength2 = property(getReferenceLength2, setReferenceLength2) | |
ijkForceConstant = property(getIJKForceConstant) | |
kjiForceConstant = property(getKJIForceConstant) | |
None CDPL.ForceField.MMFF94StretchBendInteraction.__init__ | ( | MMFF94StretchBendInteraction | iactn | ) |
Initializes a copy of the MMFF94StretchBendInteraction instance iactn.
iactn | The MMFF94StretchBendInteraction instance to copy. |
None CDPL.ForceField.MMFF94StretchBendInteraction.__init__ | ( | int | term_atom1_idx, |
int | ctr_atom_idx, | ||
int | term_atom2_idx, | ||
int | sb_type_idx, | ||
float | ref_angle, | ||
float | ref_length1, | ||
float | ref_length2, | ||
float | ijk_force_const, | ||
float | kji_force_const | ||
) |
Initializes the MMFF94StretchBendInteraction instance.
term_atom1_idx | |
ctr_atom_idx | |
term_atom2_idx | |
sb_type_idx | |
ref_angle | |
ref_length1 | |
ref_length2 | |
ijk_force_const | |
kji_force_const |
int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom2Index | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getCenterAtomIndex | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom2Index | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom3Index | ( | ) |
int CDPL.ForceField.MMFF94StretchBendInteraction.getStretchBendTypeIndex | ( | ) |
float CDPL.ForceField.MMFF94StretchBendInteraction.getIJKForceConstant | ( | ) |
float CDPL.ForceField.MMFF94StretchBendInteraction.getKJIForceConstant | ( | ) |
float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceAngle | ( | ) |
None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceAngle | ( | float | angle | ) |
angle |
float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength1 | ( | ) |
None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength1 | ( | float | length | ) |
length |
float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength2 | ( | ) |
None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength2 | ( | float | length | ) |
length |
MMFF94StretchBendInteraction CDPL.ForceField.MMFF94StretchBendInteraction.assign | ( | MMFF94StretchBendInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteraction instance iactn.
iactn | The MMFF94StretchBendInteraction instance to copy. |
int CDPL.ForceField.MMFF94StretchBendInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94StretchBendInteraction 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 MMFF94StretchBendInteraction 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()
.