Fix_FitPartialCharges
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Last change
on this file since 213f9d was 691be4, checked in by Frederik Heber <heber@…>, 13 years ago |
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FunctionArgument now contains charges, too, and rewrote Extractors accordingly.
- gatherDistancesFromFragment is now what we mostly want: Returns exactly the
arguments in the way we specify.
- PairPotential_AngleUnitTest now has gives additional types to potential's
cstor.
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-
Property mode
set to
100644
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File size:
1.4 KB
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| [9e903b] | 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 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
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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 | * FunctionArgument.cpp
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| 26 | *
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| 27 | * Created on: Nov 28, 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 "FunctionArgument.hpp"
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| 40 |
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| 41 | #include <iostream>
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| 42 |
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| 43 | std::ostream& operator<<(std::ostream &ost, const argument_t &arg)
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| 44 | {
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| 45 | ost << "[(" << arg.indices.first << "," << arg.indices.second
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| [691be4] | 46 | << "), q( " << arg.types.first << "," << arg.types.second << "),"
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| [9e903b] | 47 | << "r=" << arg.distance;
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| 48 | return ost;
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| 49 | }
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