Struct WCA_interaction#
Defined in File wca.hpp
Inheritance Relationships#
Base Type#
public pele::BaseInteraction(Struct BaseInteraction)
Struct Documentation#
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struct WCA_interaction : public pele::BaseInteraction#
Pairwise interaction for Weeks-Chandler-Andersen (WCA) potential.
Public Functions
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inline WCA_interaction(double sig, double eps)#
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inline virtual double energy(double r2, const double dij) const#
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inline virtual double energy_gradient(double r2, double *gij, const double dij) const#
- inline virtual double energy_gradient_hessian(
- double r2,
- double *gij,
- double *hij,
- const double dij
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inline WCA_interaction(double sig, double eps)#