ModelLJShape
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class ModelLJShape : public feasst::ModelOneBody, public feasst::ShapedEntity
Note that the input shape of this model represents the shape of the cavity.
\(U_{LJ}(r) = \epsilon \left( \frac{\sigma}{r + \Delta} \right)^\alpha\)
\(U_{LJ}^{CS}(r) = \left\{ \begin{array}{lr} U_{LJ}(r) - U_{LJ}(r_c) & : r < r_c \\ 0 & : r \ge r_c \end{array} \right. \)
where \(r\) is the nearest distance of the site to the confinement. Note that the potential is cut and shifted to zero at the cut off distance, \(r_c\).
Public Functions
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void precompute(const ModelParams &existing)
Precompute the shift factor for optimization.
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double energy(const Position &wrapped_site, const Site &site, const Configuration &config, const ModelParams &model_params)
Return the energy given the wrapped coordinates, site, config and params.
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double sigma(const int site_type, const ModelParams ¶ms)
Return the sigma (in case optionally mixed)
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double epsilon(const int site_type, const ModelParams ¶ms)
Return the epsilon (in case optionally mixed)
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void serialize(std::ostream &ostr) const
Output a serialized version of the existing model.
Arguments
ShapeFile arguments.
alpha: set the exponent (default: 3.).
delta: set the delta parameter (default: 0.).
disable_shift: disable shifting of the potential to zero (default: false).
wall_sigma: If != 0 (default: 0), use Lorentz-Berthelot mixing rules between this wall sigma and the fluid sigma. Otherwise, the sigma for each site type may be set with the argument Potential::sigma[i].
wall_epsilon: If != 0 (default: 0), use a slighly modified version of Lorentz-Berthelot mixing rules between this wall epsilon and the fluid. To account for negative epsilon (attractions), the mixing rule is sign(wall_epsilon)sqrt(|wall_epsilon|*fluid_epsilon). Otherwise, the epsilon for each site type may be set with the argument Potential::epsilon[i].
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void precompute(const ModelParams &existing)
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class ModelLJShapeEnergyAtCutoff : public feasst::ModelParam