1 | /** \file helpers.hpp
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2 | *
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3 | * Declaration of some auxiliary functions for memory dis-/allocation and so on
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4 | */
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5 |
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6 | #ifndef HELPERS_HPP_
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7 | #define HELPERS_HPP_
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8 |
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9 | using namespace std;
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10 |
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11 | /*********************************************** includes ***********************************/
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12 |
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13 | // include config.h
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14 | #ifdef HAVE_CONFIG_H
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15 | #include <config.h>
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16 | #endif
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17 |
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18 | #include <fstream>
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19 |
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20 | #include "defs.hpp"
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21 | #include "log.hpp"
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22 | #include "memoryallocator.hpp"
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23 |
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24 | /********************************************** definitions *********************************/
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25 |
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26 | // some algebraic matrix stuff
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27 | double RDET3(const double a[NDIM*NDIM]);
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28 | double RDET2(const double a[4]);
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29 | double RDET2(const double a0, const double a1, const double a2, const double a3);
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30 |
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31 | /********************************************** helpful functions *********************************/
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32 |
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33 | // taken out of TREMOLO
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34 | /*@-namechecks@*/
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35 | #ifndef __GNUC__
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36 | # undef __attribute__
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37 | # define __attribute__(x)
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38 | #endif
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39 | /*@=namechecks@*/
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40 |
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41 | /* Behandelt aufgetretene Fehler. error ist der Fehlertyp(enum Errors)
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42 | void *SpecialData ist ein untypisierter Zeiger auf Spezielle Daten zur Fehlerbehandlung.
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43 | Man koennte auch noch einen Zeiger auf eine Funktion uebergeben */
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44 | extern void /*@exits@*/ debug(const char *output);
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45 | //__attribute__ ((__return__));
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46 | #define debug(data) debug_in((data), __FILE__, __LINE__)
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47 |
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48 | extern void /*@exits@*/ debug_in(const char *output,
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49 | const char *file, const int line);
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50 | //__attribute__ ((__return__));
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51 |
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52 | double ask_value(const char *text);
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53 | bool check_bounds(double *x, double *cell_size);
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54 | void bound(double *b, double lower_bound, double upper_bound);
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55 | int pot(int base, int n);
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56 | int CountLinesinFile(ifstream &InputFile);
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57 | char *FixedDigitNumber(const int FragmentNumber, const int digits);
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58 | bool IsValidNumber( const char *string);
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59 | int CompareDoubles (const void * a, const void * b);
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60 | double * ReturnFullMatrixforSymmetric(const double * const cell_size);
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61 | double * InverseMatrix(const double * const A);
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62 | void performCriticalExit();
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63 |
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64 | /********************************************** helpful template functions *********************************/
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65 |
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66 | /** Flips two values.
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67 | * \param x first value
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68 | * \param y second value
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69 | */
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70 | template <typename T> void flip(T &x, T &y)
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71 | {
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72 | T tmp;
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73 | tmp = x;
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74 | x = y;
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75 | y = tmp;
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76 | };
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77 |
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78 | /** returns greater of the two values.
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79 | * \param x first value
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80 | * \param y second value
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81 | * \return greater of the two (by operator>())
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82 | */
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83 | template <typename T> T Max(T x, T y)
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84 | {
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85 | if (x > y)
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86 | return x;
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87 | else return y;
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88 | };
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89 |
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90 | /** returns smaller of the two values.
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91 | * \param x first value
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92 | * \param y second value
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93 | * \return smaller of the two (by operator<())
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94 | */
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95 | template <typename T> T Min(T x, T y)
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96 | {
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97 | if (x < y)
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98 | return x;
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99 | else return y;
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100 | };
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101 |
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102 | /** Creates a lookup table for true father's Atom::Nr -> atom ptr.
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103 | * \param *start begin of chain list
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104 | * \paran *end end of chain list
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105 | * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start)
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106 | * \param count optional predetermined size for table (otherwise we set the count to highest true father id)
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107 | * \return true - success, false - failure
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108 | */
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109 | template <typename T> bool CreateFatherLookupTable(T *start, T *end, T **&LookupTable, int count = 0)
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110 | {
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111 | bool status = true;
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112 | T *Walker = NULL;
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113 | int AtomNo;
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114 |
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115 | if (LookupTable != NULL) {
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116 | Log() << Verbose(0) << "Pointer for Lookup table is not NULL! Aborting ..." <<endl;
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117 | return false;
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118 | }
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119 |
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120 | // count them
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121 | if (count == 0) {
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122 | Walker = start;
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123 | while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
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124 | Walker = Walker->next;
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125 | count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count;
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126 | }
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127 | }
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128 | if (count <= 0) {
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129 | Log() << Verbose(0) << "Count of lookup list is 0 or less." << endl;
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130 | return false;
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131 | }
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132 |
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133 | // allocate and fill
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134 | LookupTable = Calloc<T*>(count, "CreateFatherLookupTable - **LookupTable");
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135 | if (LookupTable == NULL) {
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136 | eLog() << Verbose(0) << "LookupTable memory allocation failed!" << endl;
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137 | performCriticalExit();
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138 | status = false;
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139 | } else {
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140 | Walker = start;
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141 | while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
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142 | Walker = Walker->next;
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143 | AtomNo = Walker->GetTrueFather()->nr;
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144 | if ((AtomNo >= 0) && (AtomNo < count)) {
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145 | //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl;
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146 | LookupTable[AtomNo] = Walker;
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147 | } else {
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148 | Log() << Verbose(0) << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl;
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149 | status = false;
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150 | break;
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151 | }
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152 | }
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153 | }
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154 |
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155 | return status;
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156 | };
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157 |
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158 | /** Frees a two-dimensional array.
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159 | * \param *ptr pointer to array
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160 | * \param dim first dim of array
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161 | */
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162 | template <typename X> void Free2DArray(X **ptr, int dim)
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163 | {
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164 | int i;
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165 | if (ptr != NULL) {
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166 | for(i=dim;i--;)
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167 | if (ptr[i] != NULL)
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168 | free(ptr[i]);
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169 | free(ptr);
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170 | }
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171 | };
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172 |
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173 | template <typename T> void Increment(T *value, T *inc)
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174 | {
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175 | *value += *inc;
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176 | };
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177 |
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178 | template <typename T> void AbsoluteValue(T *value, T *abs)
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179 | {
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180 | *value = *abs;
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181 | };
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182 |
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183 | template <typename T> void IncrementalAbsoluteValue(T *value, T *abs)
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184 | {
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185 | *value = *abs;
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186 | (*abs) += 1;
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187 | };
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188 |
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189 |
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190 |
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191 | #endif /*HELPERS_HPP_*/
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