Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Bond.h
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1 
8 #ifndef MOLECULARMECHANICS_BOND_H
9 #define MOLECULARMECHANICS_BOND_H
10 
11 #include <Utils/Math/AutomaticDifferentiation/Second1D.h>
12 
13 namespace Scine {
14 namespace MolecularMechanics {
19 class Bond {
20  public:
24  Bond(double equilibriumDistance, double forceConstant);
30  Bond();
34  bool hasParameters() const;
38  Utils::AutomaticDifferentiation::Second1D getInteraction(double bondLength) const;
39 
40  private:
41  double equilibriumDistance_;
42  double forceConstant_;
43  bool parametersAreAvailable_;
44 };
45 
46 } // namespace MolecularMechanics
47 } // namespace Scine
48 
49 #endif // MOLECULARMECHANICS_BOND_H
Scine::MolecularMechanics::Bond::Bond
Bond()
Constructor without arguments sets both parameters to zero and records that no parameters are availab...
Definition: Bond.cpp:17
Scine::MolecularMechanics::Bond::hasParameters
bool hasParameters() const
Returns whether parameters are available for this bond.
Definition: Bond.cpp:20
Scine::MolecularMechanics::Bond
Class treating a bonded interaction, based solely on the bond length. (i.e. in 1 dimension) ...
Definition: Bond.h:19
Scine::MolecularMechanics::Bond::getInteraction
Utils::AutomaticDifferentiation::Second1D getInteraction(double bondLength) const
Evaluates the energy and its derivatives for one bond.
Definition: Bond.cpp:24