ModelParam

class ModelParam

Model parameters depend upon site types, such as epsilon, sigma, etc. These parameters may also be mixed between two different site types. Each model parameter has an assumed combining rule.

Subclassed by feasst::Anisotropic, feasst::Charge, feasst::CosPatchAngle, feasst::CutOff, feasst::CutoffOuter, feasst::DeltaSigma, feasst::Director, feasst::EnergyAtCutOff, feasst::EnergyDerivAtCutOff, feasst::Epsilon, feasst::Gamma, feasst::Lambda, feasst::MieLambdaA, feasst::MieLambdaR, feasst::MiePrefactor, feasst::ModelLJShapeEnergyAtCutoff, feasst::PatchAngle, feasst::Sigma, feasst::SpherocylinderLength

class Epsilon : public feasst::ModelParam

The epsilon parameter is named “epsilon” in the particle file Site Properties. The epsilon parameter has the default combining rule: \( \epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j} \)

class Sigma : public feasst::ModelParam

The sigma parameter is named “sigma” in the particle file Site Properties. The sigma parameter has the default combining rule:

\( \sigma_{ij} = \left\{ \begin{array}{lr} 0 & : \sigma_i \sigma_j = 0 \\ 0.5(\sigma_i + \sigma_j) & : \sigma_i\sigma_j \neq 0 \end{array} \right. \)

class CutOff : public feasst::ModelParam

The cut off parameter is named “cutoff” in the particle file Site Properties. The cut off parameter has the default combining rule:

\( r_{c,ij} = \left\{ \begin{array}{lr} 0 & : r_{c,i} r_{c,j} = 0 \\ 0.5(r_{c,i} + r_{c,j}) & : r_{c,i}r_{c,j} \neq 0 \end{array} \right. \)

class Charge : public feasst::ModelParam

The charge parameter is named “charge” in the particle file Site Properties. The charge parameter, q, has the default combining rule: \( q_{ij} = q_i q_j \)

class ModelParams : public feasst::PropertiedEntity

Container for all model parameters.