ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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smooth_step.cpp
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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* Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
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* Max-Planck-Institute for Polymer Research, Theory Group
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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/** \file
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*
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* Implementation of \ref smooth_step.hpp
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*/
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#include "
smooth_step.hpp
"
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#ifdef SMOOTH_STEP
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#include "
nonbonded_interaction_data.hpp
"
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#include <stdexcept>
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SmoothStep_Parameters::SmoothStep_Parameters
(
double
eps,
double
sig,
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double
cutoff,
double
d,
int
n,
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double
k0)
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: eps{eps}, sig{sig}, cut{cutoff}, d{d}, n{n}, k0{k0} {
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if
(
eps
< 0.) {
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throw
std::domain_error(
"SmoothStep parameter 'eps' has to be >= 0"
);
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}
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if
(
sig
< 0.) {
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throw
std::domain_error(
"SmoothStep parameter 'sig' has to be >= 0"
);
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}
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if
(cutoff < 0.) {
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throw
std::domain_error(
"SmoothStep parameter 'cutoff' has to be >= 0"
);
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}
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}
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#endif
// SMOOTH_STEP
nonbonded_interaction_data.hpp
Various procedures concerning interactions between particles.
smooth_step.hpp
Routines to calculate the smooth step potential between particle pairs.
SmoothStep_Parameters::sig
double sig
Definition
nonbonded_interaction_data.hpp:111
SmoothStep_Parameters::SmoothStep_Parameters
SmoothStep_Parameters()=default
SmoothStep_Parameters::eps
double eps
Definition
nonbonded_interaction_data.hpp:110
src
core
nonbonded_interactions
smooth_step.cpp
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