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 atom_type, str atom_type_sym, int atomic_no, float bond_rad, float bond_ang, float vdw_dist, float vdw_energy, float vdw_scale, float eff_charge) |
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 | getAtomType () |
int | getAtomicNumber () |
str | getAtomTypeSymbol () |
float | getBondRadius () |
float | getBondAngle () |
float | getVdWDistance () |
float | getVdWEnergy () |
float | getVdWScale () |
float | getEffectiveCharge () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
atomType = property(getAtomType) | |
atomicNumber = property(getAtomicNumber) | |
atomTypeSymbol = property(getAtomTypeSymbol) | |
bondRadius = property(getBondRadius) | |
bondAngle = property(getBondAngle) | |
vdwDistance = property(getVdWDistance) | |
vdwEnergy = property(getVdWEnergy) | |
vdwScale = property(getVdWScale) | |
effectiveCharge = property(getEffectiveCharge) | |
None CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__init__ | ( | int | atom_type, |
str | atom_type_sym, | ||
int | atomic_no, | ||
float | bond_rad, | ||
float | bond_ang, | ||
float | vdw_dist, | ||
float | vdw_energy, | ||
float | vdw_scale, | ||
float | eff_charge | ||
) |
Initializes the Entry instance.
atom_type | |
atom_type_sym | |
atomic_no | |
bond_rad | |
bond_ang | |
vdw_dist | |
vdw_energy | |
vdw_scale | |
eff_charge |
int CDPL.ForceField.UFFAtomTypePropertyTable.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.UFFAtomTypePropertyTable.Entry.getAtomType | ( | ) |
int CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getAtomicNumber | ( | ) |
str CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getAtomTypeSymbol | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getBondRadius | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getBondAngle | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWDistance | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWEnergy | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWScale | ( | ) |
float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getEffectiveCharge | ( | ) |
bool CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__bool__ | ( | ) |