ModelTableSphere1D
-
class ModelTableSphere1D : public feasst::ModelOneBody
A tabular potential for interactions in one spherical dimension. The table file is formatted as follows:
As described in ModelTableCart1D, the first line should be “site_types=” followed by a comma-separated list of the labels of each site type. The remaining lines are the individual tables for each of the site types. For example, “site_types=O,H” will then contain a line for the table of “O” sites, then another line for the table of “H” sites. Each table is given in a single line by a number of space-separated values that represent the interaction energy spanning the range of the nearest distance, r, from the inner surface of the sphere, scaled by the radius, R, with the range z = r/R = [0, 1] and linearly-spaced. For example, if the line contains 5 values, then z=r/R=[0, 0.25, 0.5, 0.75, 1] and the potential will be interpolated with Table1D::forward_difference_interpolation. Note that r is not the radial distance. Instead, r=0 at the radius (e.g., the inner surface of the sphere), and r=radius at the center.
Public Functions
-
void precompute(const Configuration &config)
Precompute model parameters based on existing model parameters.
-
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.
-
void serialize(std::ostream &ostr) const
Output a serialized version of the existing model.
Arguments
table_file: file name for the table.
Sphere arguments.
-
void precompute(const Configuration &config)