Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94TorsionParameterTable instance. | |
None | __init__ (MMFF94TorsionParameterTable table) |
Initializes a copy of the MMFF94TorsionParameterTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (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) |
bool | removeEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type) |
Entry | getEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults (int param_set) |
MMFF94TorsionParameterTable | assign (MMFF94TorsionParameterTable table) |
Replaces the current state of self with a copy of the state of the MMFF94TorsionParameterTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94TorsionParameterTable table, int param_set) |
MMFF94TorsionParameterTable | get (int param_set) |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94TorsionParameterTable.__init__ | ( | MMFF94TorsionParameterTable | table | ) |
Initializes a copy of the MMFF94TorsionParameterTable instance table.
table | The MMFF94TorsionParameterTable instance to copy. |
int CDPL.ForceField.MMFF94TorsionParameterTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94TorsionParameterTable 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 MMFF94TorsionParameterTable 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()
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None CDPL.ForceField.MMFF94TorsionParameterTable.addEntry | ( | 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 | ||
) |
tor_type_idx | |
term_atom1_type | |
ctr_atom1_type | |
ctr_atom2_type | |
term_atom2_type | |
tor_param1 | |
tor_param2 | |
tor_param3 |
bool CDPL.ForceField.MMFF94TorsionParameterTable.removeEntry | ( | int | tor_type_idx, |
int | term_atom1_type, | ||
int | ctr_atom1_type, | ||
int | ctr_atom2_type, | ||
int | term_atom2_type | ||
) |
tor_type_idx | |
term_atom1_type | |
ctr_atom1_type | |
ctr_atom2_type | |
term_atom2_type |
Entry CDPL.ForceField.MMFF94TorsionParameterTable.getEntry | ( | int | tor_type_idx, |
int | term_atom1_type, | ||
int | ctr_atom1_type, | ||
int | ctr_atom2_type, | ||
int | term_atom2_type | ||
) |
tor_type_idx | |
term_atom1_type | |
ctr_atom1_type | |
ctr_atom2_type | |
term_atom2_type |
int CDPL.ForceField.MMFF94TorsionParameterTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94TorsionParameterTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94TorsionParameterTable.load | ( | Base.IStream | is | ) |
is |
None CDPL.ForceField.MMFF94TorsionParameterTable.loadDefaults | ( | int | param_set | ) |
param_set |
MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.assign | ( | MMFF94TorsionParameterTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94TorsionParameterTable instance table.
table | The MMFF94TorsionParameterTable instance to copy. |
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static |
table | |
param_set |
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static |
param_set |