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) 2013 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 | * toPythonString.cpp
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25 | *
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26 | * Created on: Aug 26, 2013
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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 "toPythonString.hpp"
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38 |
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39 | #include "Element/element.hpp"
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40 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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41 | #include "LinearAlgebra/Vector.hpp"
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42 |
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43 | #include "Parameters/Specifics/KeyValuePair.hpp"
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44 |
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45 | template <>
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46 | const std::string toPythonString( const boost::filesystem::path & _value)
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47 | {
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48 | return _value.string();
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49 | }
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50 |
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51 | template <>
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52 | const std::string toPythonString( const element & _value)
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53 | {
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54 | std::stringstream output;
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55 | output << _value.getAtomicNumber();
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56 | return output.str();
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57 | }
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58 |
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59 | template <>
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60 | const std::string toPythonString( const KeyValuePair & _value)
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61 | {
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62 | std::stringstream output;
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63 | const char semicolon(';');
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64 | const size_t semicolon_pos = _value.find_last_of(semicolon, std::string::npos);
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65 | const size_t final_equality_pos = _value.find('=', semicolon_pos);
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66 | output << _value;
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67 | if ((semicolon_pos == std::string::npos)
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68 | || (final_equality_pos != std::string::npos))
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69 | output << semicolon;
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70 | return output.str();
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71 | }
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72 |
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73 | template <>
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74 | const std::string toPythonString( const RealSpaceMatrix& _value)
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75 | {
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76 | std::stringstream output;
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77 | output
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78 | << _value.at(0,0) << ","
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79 | << _value.at(0,1) << ","
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80 | << _value.at(0,2) << ","
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81 | << _value.at(1,1) << ","
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82 | << _value.at(1,2) << ","
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83 | << _value.at(2,2);
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84 | return output.str();
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85 | }
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86 |
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87 | template <>
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88 | const std::string toPythonString( const Vector& _value)
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89 | {
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90 | std::stringstream output;
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91 | output << _value[0] << "," << _value[1] << "," << _value[2];
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92 | return output.str();
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93 | }
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