ModelTableCart1D

class ModelTableCart1D : public feasst::ModelOneBody

A tabular potential for interactions in one Cartesian dimension. The table file is formatted as follows:

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 a coordinate, z, scaled by the periodic boundary lengths, L, with the range z=[-0.5, 0.5] and linear spacing. For example, if the line contains 5 values, then z=[-0.5, -0.25, 0, 0.25, 0.5] and the potential will be interpolated with Table1D::forward_difference_interpolation.

Arguments

  • table_file: file name for the table.

  • dimension: the cartesian dimension to apply the Potential (default: 2).

class ModelTableCart1DHard : public feasst::ModelOneBody

A tabular potential for a hard surface based on x,y cartesian coordinates. Assumes symmetry along the x plane and that the Domain has no tilt.

class ModelTableCart2DIntegr : public feasst::ModelOneBody

A tabular potential based on cartesian coordinates. Assumes symmetry along the x, y planes and that the Domain has no tilt. Integration of material does not take periodicity into account. E.g., the shapes extend forever and are not periodic in the domain.

class ModelTableCart3DIntegr : public feasst::ModelOneBody

A tabular potential based on cartesian coordinates. Assumes symmetry along the x, y and z planes and that the Domain has no tilt. Integration of material does not take periodicity into account. E.g., the shapes extend forever and are not periodic in the domain.

Arguments

  • scale: scale all interactions by this amount (default: 1).

  • table_file: file name for the table. If table_file and scale are the only arguments given, then simply read the table. Otherwise, use the following arguments to build and output the table to file.

  • shape_file: ShapeFile that describes the shape.

  • ModelTableCart3DIntegr::compute_table::integration_args.

  • use_omp: use OpenMP to compute the table (default: false).

  • node: for parallelization, see compute_table_omp (default: 0).

  • num_node: for parallelization, see compute_table_omp (default: 1).

  • Table3D arguments.

  • Domain arguments.

The format for the table file is as follows.

The first line should be ‘site_types’ followed by the number of site types and then the identity of each of those site types in order of the tables given below. (e.g., “site_types n i” where n is the number of site types and each following number is the type of each site.)

The remaining lines are the individual tables for each of the site types.