ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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TabulatedPotential.cpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
4 * Max-Planck-Institute for Polymer Research, Theory Group
5 *
6 * This file is part of ESPResSo.
7 *
8 * ESPResSo is free software: you can redistribute it and/or modify
9 * it under the terms of the GNU General Public License as published by
10 * the Free Software Foundation, either version 3 of the License, or
11 * (at your option) any later version.
12 *
13 * ESPResSo is distributed in the hope that it will be useful,
14 * but WITHOUT ANY WARRANTY; without even the implied warranty of
15 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16 * GNU General Public License for more details.
17 *
18 * You should have received a copy of the GNU General Public License
19 * along with this program. If not, see <http://www.gnu.org/licenses/>.
20 */
21
23
24#include <stdexcept>
25#include <vector>
26
27TabulatedPotential::TabulatedPotential(double minval, double maxval,
28 std::vector<double> const &force,
29 std::vector<double> const &energy)
30 : minval{minval}, maxval{maxval} {
31
32 if (minval > maxval) {
33 throw std::domain_error("TabulatedPotential parameter 'max' must be "
34 "larger than or equal to parameter 'min'");
35 }
36 if (minval != -1.) {
37 if (minval == maxval and force.size() != 1) {
38 throw std::domain_error(
39 "TabulatedPotential parameter 'force' must contain 1 element");
40 }
41 if (force.empty()) {
42 throw std::domain_error("TabulatedPotential parameter 'force' must "
43 "contain at least 1 element");
44 }
45 if (force.size() != energy.size()) {
46 throw std::invalid_argument("TabulatedPotential parameter 'force' must "
47 "have the same size as parameter 'energy'");
48 }
49 invstepsize = static_cast<double>(force.size() - 1) / (maxval - minval);
50 } else {
51 invstepsize = 0.;
52 }
55}
std::vector< double > force_tab
Tabulated forces.
double force(double x) const
Evaluate the force at position x.
double invstepsize
Distance on the x-axis between tabulated values.
double maxval
Position on the x-axis of the last tabulated value.
double energy(double x) const
Evaluate the energy at position x.
std::vector< double > energy_tab
Tabulated energies.
double minval
Position on the x-axis of the first tabulated value.
TabulatedPotential()=default