| 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) 2014 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 | * SaturatedBondStub.cpp
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| 25 | *
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| 26 | * Created on: Jul 28, 2014
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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 "Fragmentation/Exporters/SaturatedBond.hpp"
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| 38 |
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| 39 | #include "Atom/atom.hpp"
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| 40 |
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| 41 | SaturatedBond::SaturatedBond(
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| 42 | const bond &_bond,
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| 43 | const atom& _remaining) :
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| 44 | saturated_bond(_bond),
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| 45 | saturated_atom(_remaining)
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| 46 | {
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| 47 | switch (_remaining.getId()) {
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| 48 | case 0:
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| 49 | BondVector = Vector(0.,0.,0.);
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| 50 | break;
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| 51 | case 1:
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| 52 | BondVector = Vector(1.,0.,0.);
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| 53 | break;
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| 54 | case 2:
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| 55 | BondVector = Vector(-1.,0.,0.);
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| 56 | break;
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| 57 | case 3:
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| 58 | BondVector = Vector(0.,1.,0.);
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| 59 | break;
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| 60 | case 4:
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| 61 | BondVector = Vector(0.,-1.,0.);
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| 62 | break;
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| 63 | }
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| 64 | vector_a.Zero();
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| 65 | vector_b.Zero();
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| 66 | }
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| 67 |
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| 68 | std::vector<Vector> SaturatedBond::getPositions() const
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| 69 | {
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| 70 | std::vector<Vector> positions;
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| 71 | positions.push_back(BondVector);
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| 72 | return positions;
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| 73 | }
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