PEOESigmaChargeCalculator.
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#include <PEOESigmaChargeCalculator.hpp>
◆ SharedPointer
◆ PEOESigmaChargeCalculator() [1/2]
CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator |
( |
| ) |
|
Constructs the PEOESigmaChargeCalculator
instance.
◆ PEOESigmaChargeCalculator() [2/2]
CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator |
( |
const Chem::MolecularGraph & |
molgraph | ) |
|
Constructs the PEOESigmaChargeCalculator
instance and calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.
- Parameters
-
molgraph | The molecular graph for which to perform the calculations. |
◆ setNumIterations()
void CDPL::MolProp::PEOESigmaChargeCalculator::setNumIterations |
( |
std::size_t |
num_iter | ) |
|
Allows to specify the number of charge shifting iterations that have to be performed.
- Parameters
-
num_iter | The number of iterations to perform. |
- Note
- By default, PEOESigmaChargeCalculator::DEF_NUM_ITERATIONS iterations are performed.
◆ getNumIterations()
std::size_t CDPL::MolProp::PEOESigmaChargeCalculator::getNumIterations |
( |
| ) |
const |
Returns the number of performed charge shifting iterations.
- Returns
- The number of performed iterations.
◆ setDampingFactor()
void CDPL::MolProp::PEOESigmaChargeCalculator::setDampingFactor |
( |
double |
factor | ) |
|
◆ getDampingFactor()
double CDPL::MolProp::PEOESigmaChargeCalculator::getDampingFactor |
( |
| ) |
const |
Returns the applied damping factor.
- Returns
- The applied damping factor.
◆ calculate()
Calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.
- Parameters
-
molgraph | The molecular graph for which to perform the calculations.
|
◆ getCharge()
double CDPL::MolProp::PEOESigmaChargeCalculator::getCharge |
( |
std::size_t |
idx | ) |
const |
Returns the calculated sigma charge of the atom with index idx.
- Parameters
-
idx | The index of the atom for which to return the charge. |
- Exceptions
-
Base::IndexError | If idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed. |
◆ getElectronegativity()
double CDPL::MolProp::PEOESigmaChargeCalculator::getElectronegativity |
( |
std::size_t |
idx | ) |
const |
Returns the calculated sigma electronegativity of the atom with index idx.
- Parameters
-
idx | The index of the atom for which to return the electronegativity. |
- Exceptions
-
Base::IndexError | If idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed. |
◆ MHMOPiChargeCalculator
◆ DEF_NUM_ITERATIONS
constexpr std::size_t CDPL::MolProp::PEOESigmaChargeCalculator::DEF_NUM_ITERATIONS = 20 |
|
staticconstexpr |
◆ DEF_DAMPING_FACTOR
constexpr double CDPL::MolProp::PEOESigmaChargeCalculator::DEF_DAMPING_FACTOR = 0.48 |
|
staticconstexpr |
The documentation for this class was generated from the following file: