Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the Entry instance. | |
None | __init__ (Entry entry) |
Initializes a copy of the Entry instance entry. More... | |
None | __init__ (int term_atom1_pte_row, int ctr_atom_pte_row, int term_atom2_pte_row, float ijk_force_const, float kji_force_const) |
Initializes the Entry instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
Entry | assign (Entry entry) |
Replaces the current state of self with a copy of the state of the Entry instance entry. More... | |
int | getTerminalAtom1PTERow () |
int | getCenterAtomPTERow () |
int | getTerminalAtom2PTERow () |
float | getIJKForceConstant () |
float | getKJIForceConstant () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
termAtom1PTERow = property(getTerminalAtom1PTERow) | |
ctrAtomPTERow = property(getCenterAtomPTERow) | |
termAtom2PTERow = property(getTerminalAtom2PTERow) | |
ijkForceConstant = property(getIJKForceConstant) | |
kjiForceConstant = property(getKJIForceConstant) | |
None CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.__init__ | ( | int | term_atom1_pte_row, |
int | ctr_atom_pte_row, | ||
int | term_atom2_pte_row, | ||
float | ijk_force_const, | ||
float | kji_force_const | ||
) |
Initializes the Entry instance.
term_atom1_pte_row | |
ctr_atom_pte_row | |
term_atom2_pte_row | |
ijk_force_const | |
kji_force_const |
int CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python Entry 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 Entry 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()
.
Replaces the current state of self with a copy of the state of the Entry instance entry.
entry | The Entry instance to copy. |
int CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getTerminalAtom1PTERow | ( | ) |
int CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getCenterAtomPTERow | ( | ) |
int CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getTerminalAtom2PTERow | ( | ) |
float CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getIJKForceConstant | ( | ) |
float CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.getKJIForceConstant | ( | ) |
bool CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.Entry.__bool__ | ( | ) |