Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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Electrostatic.h
Go to the documentation of this file.
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#ifndef MOLECULARMECHANICS_ELECTROSTATIC_H
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#define MOLECULARMECHANICS_ELECTROSTATIC_H
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#include <
Utils/Math/AutomaticDifferentiation/Second1D.h
>
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#include <
Utils/Typenames.h
>
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namespace
Scine {
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namespace
MolecularMechanics {
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class
Electrostatic
{
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public
:
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explicit
Electrostatic
(
double
scalingFactor);
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Utils::AutomaticDifferentiation::Second1D
getInteraction
(
double
distance
,
double
charge1,
double
charge2)
const
;
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private
:
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double
scalingFactor_;
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};
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}
// namespace MolecularMechanics
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}
// namespace Scine
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#endif // MOLECULARMECHANICS_ELECTROSTATIC_H
Typenames.h
distance
double distance(const PositionCollection &p1, const PositionCollection &p2)
Scine::Utils::AutomaticDifferentiation::Second1D
Scine::MolecularMechanics::Electrostatic::getInteraction
Utils::AutomaticDifferentiation::Second1D getInteraction(double distance, double charge1, double charge2) const
This function calculates the electrostatic energy and its derivatives for two point charges at a cert...
Definition:
Electrostatic.cpp:17
Scine::MolecularMechanics::Electrostatic::Electrostatic
Electrostatic(double scalingFactor)
Constructor.
Definition:
Electrostatic.cpp:14
Scine::MolecularMechanics::Electrostatic
Class treating non-bonded electrostatic interaction, based solely on the bond length. (i.e. in 1 dimension)
Definition:
Electrostatic.h:20
Second1D.h
src
Swoose
Swoose
MolecularMechanics
Interactions
Electrostatic.h
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