Candidate_v1.7.0
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            Last change
 on this file since c4afdf3 was             e70818, checked in by Frederik Heber <frederik.heber@…>, 5 years ago           | 
        
        
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Added getSelectedAtomPositions() python function. 
 
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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)  2020 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 |  * getSelectedAtomIds.cpp
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| 25 |  *
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| 26 |  *  Created on: Oct 07, 2020
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| 27 |  *      Author: heber
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| 28 |  */
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| 29 | 
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 | 
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| 35 | //#include "CodePatterns/MemDebug.hpp"
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| 36 | 
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| 37 | #include "modules.hpp"
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| 38 | 
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| 39 | #include "CodePatterns/Log.hpp"
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| 40 | 
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| 41 | #include "Atom/atom.hpp"
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| 42 | #include "World.hpp"
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| 43 | 
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| 44 | #include <string>
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| 45 | 
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| 46 | /** =========== define the function ====================== */
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| 47 | MoleCuilder::detail::atomIdVec MoleCuilder::detail::module_getSelectedAtomIds()
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| 48 | {
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| 49 |   atomIdVec returnvalues;
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| 50 |   for(World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
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| 51 |       iter != World::getInstance().endAtomSelection();
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| 52 |       ++iter) {
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| 53 |     returnvalues.push_back(iter->first);
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| 54 |   }
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| 55 |   return returnvalues;
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| 56 | }
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