Scine::Swoose  1.0.0
This is the SCINE module Swoose.
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Electrostatic.h
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1 
8 #ifndef MOLECULARMECHANICS_ELECTROSTATIC_H
9 #define MOLECULARMECHANICS_ELECTROSTATIC_H
10 
11 #include <Utils/Math/AutomaticDifferentiation/Second1D.h>
12 
13 namespace Scine {
14 namespace MolecularMechanics {
19 class Electrostatic {
20  public:
25  explicit Electrostatic(double scalingFactor);
26 
31  Utils::AutomaticDifferentiation::Second1D getInteraction(double distance, double charge1, double charge2) const;
32 
33  private:
34  double scalingFactor_;
35 };
36 
37 } // namespace MolecularMechanics
38 } // namespace Scine
39 
40 #endif // MOLECULARMECHANICS_ELECTROSTATIC_H
distance
double distance(const PositionCollection &p1, const PositionCollection &p2)
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:19