Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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Last change
on this file since 9cf1e2 was bd8b57, checked in by Frederik Heber <heber@…>, 9 years ago |
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Extracted IndexedValue from IndexedVectors.
- we may now sum up indexed values of arbitrary type, i.e. an arbitrary class
that fulfills a certain interface, and each instance connected to a specific
index (within index sets).
- added detail::force where std::vector<double> is specialized for three
components.
- IndexedVectors is now a specialization of IndexedValue for detail::force.
- adapated usage signatures in AnalyseFragmentationResultsAction,
InterfaceVMGJob, and MPQCCommandJob.
- slight changes in IndexedVectorsUnitTest because boost::assign is no longer
used for detail::force.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| [7d92f1] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| [bd8b57] | 4 | * Copyright (C) 2016 Frederik Heber. All rights reserved.
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| 5 | *
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| [7d92f1] | 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 | * IndexedVectors.cpp
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| 25 | *
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| [bd8b57] | 26 | * Created on: Jun 12, 2016
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| [7d92f1] | 27 | * Author: heber
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| 28 | */
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| 29 |
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| [bd8b57] | 30 |
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| [7d92f1] | 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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| [bd8b57] | 38 | #include "IndexedVectors.hpp"
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| [7d92f1] | 39 |
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| [bd8b57] | 40 | template <>
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| 41 | IndexedVectors ZeroInstance<IndexedVectors>()
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| [955051] | 42 | {
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| [bd8b57] | 43 | IndexedVectors returnvalue;
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| 44 | return returnvalue;
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| [7d92f1] | 45 | }
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| [beb16e] | 46 |
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| [bd8b57] | 47 | template<>
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| 48 | detail::force ZeroInstance< detail::force >()
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| [beb16e] | 49 | {
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| [bd8b57] | 50 | return detail::force::nullvector;
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| [beb16e] | 51 | }
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