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Last change
on this file since 3b6956 was 94db13, checked in by Frederik Heber <heber@…>, 10 years ago |
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Again changes to obtain correct longrange forces, also forces are optional.
- renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
- MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the
latter cannot serve as template arguments.
- split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
- changed ConvertMPQCDataToForceMap() into template function
ConvertDataToForceMap(), working also on VMGDataForceMap_t.
- this required changes in FragmentationShortRangeResults.
- FragmentationLongRangeResults now also converts the longrange forces
correctly.
- AnalyseFragmentResults now prints also a ..VMGForces.dat file.
- VMGData's forces are now optional to some degree and analysis chain can deal
with it.
- introducing forces we must still maintain working code when results without
forces are calculated (e.g. as in the regression tests). Hence, a boolean
im VMGData and FragmentationLongRangeResults states whether forces have been
found or not and whether these should be summed up or not subsequently.
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-
Property mode
set to
100644
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File size:
1.6 KB
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| [2bc560] | 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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| [5aaa43] | 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| [2bc560] | 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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| [e2925fd] | 45 | nuclei_long(0.),
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| [94db13] | 46 | electron_long(0.),
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| 47 | hasForces(false)
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| [2bc560] | 48 | {}
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| 49 |
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| 50 | VMGData::VMGData()
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| 51 | {}
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| 52 |
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| 53 | std::ostream & operator<<(std::ostream &ost, const VMGData &data)
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| 54 | {
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| [e2925fd] | 55 | ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
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| 56 | ost << "Electron long-Range energy: " << data.electron_long << std::endl;
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| [94db13] | 57 | ost << "Nuclei long-Range forces: " << data.forces << std::endl;
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| [2bc560] | 58 | return ost;
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| 59 | }
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