CompactFunction.cpp

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
// Copyright (C) 2020 Martin P. Bircher
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
#include "CompactFunction.h"
#include <stdexcept>
 
using namespace std;
using namespace nnp;
 
CompactFunction::CompactFunction() : center    (0.0  ),
                                     width     (0.0  ),
                                     left      (0.0  ),
                                     right     (0.0  ),
                                     scale     (0.0  )
{
    core.setType(CoreFunction::Type::POLY2);
}
 
#ifndef N2P2_NO_ASYM_POLY
bool CompactFunction::getAsymmetric() const
{
    return core.getAsymmetric();
}
 
void CompactFunction::setAsymmetric(bool asymmetric)
{
    core.setAsymmetric(asymmetric);
 
    return;
}
#endif
 
void CompactFunction::setCenterWidth(double center, double width)
{
    if (width <= 0.0)
    {
        throw invalid_argument("ERROR: Width <= 0.\n");
    }
 
    this->center = center;
    this->width  = width;
    this->left   = center - width;
    this->right  = center + width;
    this->scale  = 1.0 / width;
 
    return;
}
 
void CompactFunction::setLeftRight(double left, double right)
{
    if (left >= right)
    {
        throw invalid_argument("ERROR: Left >= Right.\n");
    }
 
    this->left   = left;
    this->right  = right;
    this->center = (right + left) / 2.0;
    this->width  = (right - left) / 2.0;
    this->scale  = 1.0 / width;
 
    return;
}