1 | /*
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2 | * Fragment.hpp
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3 | *
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4 | * Created on: Aug 8, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef FRAGMENT_HPP_
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9 | #define FRAGMENT_HPP_
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10 |
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11 |
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12 | // include config.h
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13 | #ifdef HAVE_CONFIG_H
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14 | #include <config.h>
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15 | #endif
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16 |
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17 | #include <iosfwd>
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18 | #include <vector>
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19 |
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20 | class FragmentTest;
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21 |
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22 | class Fragment {
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23 | //!> grant ostream operator access
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24 | friend std::ostream & operator<<(std::ostream &ost, const Fragment &f);
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25 | //!> grant unit test access
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26 | friend class FragmentTest;
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27 | public:
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28 | typedef std::vector<double> position_t;
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29 | typedef std::vector< position_t > positions_t;
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30 | typedef std::vector< double > charges_t;
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31 | typedef std::pair< position_t, double> nucleus_t;
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32 | typedef std::vector< nucleus_t > nuclei_t;
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33 |
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34 | /** Default constructor of class Fragment.
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35 | *
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36 | */
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37 | Fragment();
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38 |
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39 | /** Default constructor of class Fragment.
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40 | *
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41 | */
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42 | Fragment(const nuclei_t &_nuclei) :
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43 | nuclei(_nuclei)
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44 | {}
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45 |
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46 | /** Constructor of class Fragment.
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47 | *
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48 | * @param _positions given positions
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49 | * @param _charges given charges
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50 | */
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51 | Fragment(const positions_t &_positions, const charges_t &_charges);
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52 |
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53 | /** Adding another fragment onto this one.
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54 | *
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55 | * \note The operation is area-conserving, i.e. the new area is the sum of
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56 | * both areas.
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57 | *
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58 | * @param other other fragment
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59 | * @return ref to this instance
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60 | */
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61 | Fragment& operator+=(const Fragment &other);
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62 |
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63 | /** Assignment operator.
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64 | *
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65 | * @param other other fragment to make ourselves equal to
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66 | * @return ref to this instance
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67 | */
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68 | Fragment& operator=(const Fragment &other);
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69 |
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70 | /** Subtracting another fragment from this one.
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71 | *
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72 | * @param other other fragment
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73 | * @return ref to this instance
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74 | */
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75 | Fragment& operator-=(const Fragment &other);
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76 |
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77 | /** Getter for all stored positions.
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78 | *
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79 | * @return vector of positions
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80 | */
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81 | positions_t getPositions() const;
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82 |
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83 | /** Getter for all stored charges.
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84 | *
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85 | * @return vector of charges
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86 | */
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87 | charges_t getCharges() const;
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88 |
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89 | /** Equality operator.
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90 | *
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91 | * @param other other instance to check against
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92 | * @return true - both are equal, false - some nucleus_t differ
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93 | */
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94 | bool operator==(const Fragment& other) const;
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95 |
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96 | bool operator!=(const Fragment& other) const
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97 | {
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98 | return (!(*this == other));
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99 | }
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100 |
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101 | /** Creates type nucleus_t from given \a position and \a charge.
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102 | *
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103 | * @param position position of nucleus to create
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104 | * @param charge charge of nucleus to create
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105 | * @return nucleus with given \a position and \a charge
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106 | */
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107 | static nucleus_t createNucleus(const position_t &position, const double charge);
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108 |
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109 | /** Helper function to check whether two positions are equal.
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110 | *
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111 | * @param a first position
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112 | * @param b second position
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113 | * @return a equals b within numerical precision
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114 | */
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115 | static bool isPositionEqual(const position_t &a, const position_t &b);
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116 |
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117 | private:
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118 | /** Helper function that checks whether this nuclei \b position is present.
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119 | *
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120 | * This operation is \f${\cal O}(n)\f$
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121 | *
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122 | * @param n nuclei to check
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123 | * @return true - is contained, false - is not contained
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124 | */
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125 | bool containsNuclei(const nucleus_t &n) const;
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126 |
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127 | /** Seeks through all nuclei and removes one with matching \b position if found.
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128 | *
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129 | * @param n nuclei to remove
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130 | */
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131 | void removeNuclei(const nucleus_t &n);
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132 |
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133 | private:
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134 | nuclei_t nuclei;
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135 | };
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136 |
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137 | /** Equality operator for two nuclei.
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138 | *
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139 | * @param a first nuclei
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140 | * @param b second nuclei
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141 | * @return true - both have same position and charge, false - either charge or position is different
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142 | */
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143 | bool operator==(const Fragment::nucleus_t &a, const Fragment::nucleus_t &b);
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144 |
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145 | std::ostream & operator<<(std::ostream &ost, const Fragment::nucleus_t &n);
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146 |
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147 | std::ostream & operator<<(std::ostream &ost, const Fragment &f);
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148 |
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149 | template<typename T> T ZeroInstance();
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150 | template<> Fragment ZeroInstance<Fragment>();
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151 |
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152 | #endif /* FRAGMENT_HPP_ */
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