LennardJonesCutShift

class LennardJonesCutShift : public feasst::LennardJonesAlpha

The Lennard-Jones potential, \(U_{LJ}\) is described in LennardJonesAlpha. This class implements the cut and shifted (CS) version which ensures \(U(r_c)=0\).

\( U_{LJ}^{CS}(r) = \left\{ \begin{array}{lr} U_{LJ}(r) - U_{LJ}(r_c) & : r < r_c \\ 0 & : r \ge r_c \end{array} \right. \)

For a Weeks-Chandler-Anderson (WCA) potential, use this class. The cutoffs are computed by LennardJonesCutShift::set_wca. Thus, one workflow is as follows:

auto wca = MakeLennardJonesCutShift(); ModelParams wca_params = configuration.model_params(); // copy model params wca->set_wca(type1, type2, wca_params); // set cutoff wca->precompute(wca_params); // compute shifts, etc auto potential = MakePotential(wca); potential->set(wca_params); // use wca_params.

Public Functions

void precompute(const Configuration &config)

Precompute the shift factor for optimization, given existing model parameters.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.