| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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| 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 22 | */
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| 23 |
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| 24 | /*
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| 25 | * VMGData.cpp
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| 26 | *
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| 27 | * Created on: Aug 6, 2012
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| 28 | * Author: heber
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| 29 | */
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| 30 |
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| 31 |
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| 32 | // include config.h
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| 33 | #ifdef HAVE_CONFIG_H
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| 34 | #include <config.h>
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| 35 | #endif
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| 36 |
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| 37 | #include "CodePatterns/MemDebug.hpp"
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| 38 |
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| 39 | #include "VMGData.hpp"
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| 40 |
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| 41 | #include <iostream>
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| 42 |
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| 43 | VMGData::VMGData(const SamplingGridProperties &_props) :
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| 44 | sampled_potential(_props),
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| 45 | nuclei_long(0.),
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| 46 | electron_long(0.),
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| 47 | hasForces(false),
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| 48 | relative_residual(0.),
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| 49 | residual(0.),
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| 50 | precision(0.)
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| 51 | {}
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| 52 |
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| 53 | VMGData::VMGData() :
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| 54 | nuclei_long(0.),
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| 55 | electron_long(0.),
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| 56 | hasForces(false),
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| 57 | relative_residual(0.),
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| 58 | residual(0.),
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| 59 | precision(0.)
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| 60 | {}
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| 61 |
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| 62 | std::ostream & operator<<(std::ostream &ost, const VMGData &data)
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| 63 | {
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| 64 | ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
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| 65 | ost << "Electron long-Range energy: " << data.electron_long << std::endl;
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| 66 | ost << "Nuclei long-Range forces: " << data.forces << std::endl;
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| 67 | ost << "Residual: " << data.residual << std::endl;
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| 68 | ost << "Relative residual: " << data.relative_residual << std::endl;
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| 69 | ost << "Desired precision: " << data.precision << std::endl;
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| 70 | return ost;
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| 71 | }
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