FitPartialCharges_GlobalError
        PartialCharges_OrthogonalSummation
      
      
      
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| 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)  2016 Frederik Heber. All rights reserved.
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| 5 |  *
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| 6 |  *
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| 7 |  *   This file is part of MoleCuilder.
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| 8 |  *
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| 9 |  *    MoleCuilder is free software: you can redistribute it and/or modify
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| 10 |  *    it under the terms of the GNU General Public License as published by
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| 11 |  *    the Free Software Foundation, either version 2 of the License, or
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| 12 |  *    (at your option) any later version.
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| 13 |  *
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| 14 |  *    MoleCuilder is distributed in the hope that it will be useful,
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| 15 |  *    but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 |  *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
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| 17 |  *    GNU General Public License for more details.
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| 18 |  *
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| 19 |  *    You should have received a copy of the GNU General Public License
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| 20 |  *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>.
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| 21 |  */
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| 22 | 
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| 23 | /*
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| 24 |  * IndexedPartialCharges.cpp
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| 25 |  *
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| 26 |  *  Created on: Jun 12, 2016
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| 27 |  *      Author: heber
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| 28 |  */
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| 29 | 
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| 30 | 
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 | 
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| 36 | #include "CodePatterns/MemDebug.hpp"
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| 37 | 
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| 38 | #include <iostream>
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| 39 | 
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| 40 | #include "IndexedPartialCharges.hpp"
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| 41 | 
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| 42 | template <>
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| 43 | IndexedPartialCharges ZeroInstance<IndexedPartialCharges>()
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| 44 | {
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| 45 |   IndexedPartialCharges returnvalue;
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| 46 |   return returnvalue;
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| 47 | }
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| 48 | 
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| 49 | template <>
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| 50 | partial_charge_t ZeroInstance<partial_charge_t>()
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| 51 | {
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| 52 |   partial_charge_t returnvalue;
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| 53 |   return returnvalue;
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| 54 | }
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| 55 | 
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| 56 | std::ostream & operator<<(std::ostream &ost, const partial_charge_t &other)
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| 57 | {
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| 58 |   ost << other.charge;
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| 59 |   return ost;
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| 60 | }
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