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 tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type, float tor_param1, float tor_param2, float tor_param3) |
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 | getTorsionTypeIndex () |
int | getTerminalAtom1Type () |
int | getCenterAtom1Type () |
int | getCenterAtom2Type () |
int | getTerminalAtom2Type () |
float | getTorsionParameter1 () |
float | getTorsionParameter2 () |
float | getTorsionParameter3 () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
torTypeIndex = property(getTorsionTypeIndex) | |
termAtom1Type = property(getTerminalAtom1Type) | |
ctrAtom1Type = property(getCenterAtom1Type) | |
ctrAtom2Type = property(getCenterAtom2Type) | |
termAtom2Type = property(getTerminalAtom2Type) | |
torsionParam1 = property(getTorsionParameter1) | |
torsionParam2 = property(getTorsionParameter2) | |
torsionParam3 = property(getTorsionParameter3) | |
None CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__init__ | ( | int | tor_type_idx, |
int | term_atom1_type, | ||
int | ctr_atom1_type, | ||
int | ctr_atom2_type, | ||
int | term_atom2_type, | ||
float | tor_param1, | ||
float | tor_param2, | ||
float | tor_param3 | ||
) |
Initializes the Entry instance.
tor_type_idx | |
term_atom1_type | |
ctr_atom1_type | |
ctr_atom2_type | |
term_atom2_type | |
tor_param1 | |
tor_param2 | |
tor_param3 |
int CDPL.ForceField.MMFF94TorsionParameterTable.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.MMFF94TorsionParameterTable.Entry.getTorsionTypeIndex | ( | ) |
int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTerminalAtom1Type | ( | ) |
int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getCenterAtom1Type | ( | ) |
int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getCenterAtom2Type | ( | ) |
int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTerminalAtom2Type | ( | ) |
float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter1 | ( | ) |
float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter2 | ( | ) |
float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter3 | ( | ) |
bool CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__bool__ | ( | ) |