| [14de469] | 1 | /** \file helpers.hpp | 
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|  | 2 | * | 
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| [6ac7ee] | 3 | * Declaration of some auxiliary functions for memory dis-/allocation and so on | 
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| [14de469] | 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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| [f66195] | 11 | /*********************************************** includes ***********************************/ | 
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|  | 12 |  | 
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| [cd4ccc] | 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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| [14de469] | 18 | #include <fstream> | 
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|  | 19 |  | 
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| [99593f] | 20 | #include "defs.hpp" | 
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| [e138de] | 21 | #include "log.hpp" | 
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| [29812d] | 22 | #include "memoryallocator.hpp" | 
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| [6dea43] | 23 |  | 
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| [99593f] | 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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| [14de469] | 31 | /********************************************** helpful functions *********************************/ | 
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|  | 32 |  | 
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| [d3a46d] | 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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| [042f82] | 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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| [d3a46d] | 44 | extern void /*@exits@*/ debug(const char *output); | 
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| [042f82] | 45 | //__attribute__ ((__return__)); | 
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| [d3a46d] | 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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| [042f82] | 49 | const char *file, const int line); | 
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|  | 50 | //__attribute__ ((__return__)); | 
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| [d3a46d] | 51 |  | 
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| [14de469] | 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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| [5034e1] | 56 | int CountLinesinFile(ifstream &InputFile); | 
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| [14de469] | 57 | char *FixedDigitNumber(const int FragmentNumber, const int digits); | 
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| [e198c7] | 58 | bool IsValidNumber( const char *string); | 
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| [f66195] | 59 | int CompareDoubles (const void * a, const void * b); | 
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| [99593f] | 60 | double * ReturnFullMatrixforSymmetric(const double * const cell_size); | 
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|  | 61 | double * InverseMatrix(const double * const A); | 
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| [6cd79d] | 62 | void performCriticalExit(); | 
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| [14de469] | 63 |  | 
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| [6d35e4] | 64 | /********************************************** helpful template functions *********************************/ | 
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|  | 65 |  | 
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| [c144ed2] | 66 | /** Flips two values. | 
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| [ad8b0d] | 67 | * \param x first value | 
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|  | 68 | * \param y second value | 
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| [c144ed2] | 69 | */ | 
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| [ad8b0d] | 70 | template <typename T> void flip(T &x, T &y) | 
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| [c144ed2] | 71 | { | 
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|  | 72 | T tmp; | 
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| [ad8b0d] | 73 | tmp = x; | 
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|  | 74 | x = y; | 
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|  | 75 | y = tmp; | 
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| [c144ed2] | 76 | }; | 
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|  | 77 |  | 
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| [8f75a4] | 78 | /** Creates a lookup table for true father's Atom::Nr -> atom ptr. | 
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|  | 79 | * \param *start begin of chain list | 
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|  | 80 | * \paran *end end of chain list | 
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|  | 81 | * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start) | 
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| [3c349b] | 82 | * \param count optional predetermined size for table (otherwise we set the count to highest true father id) | 
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| [8f75a4] | 83 | * \return true - success, false - failure | 
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|  | 84 | */ | 
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| [e138de] | 85 | template <typename T> bool CreateFatherLookupTable(T *start, T *end, T **&LookupTable, int count = 0) | 
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| [8f75a4] | 86 | { | 
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| [042f82] | 87 | bool status = true; | 
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|  | 88 | T *Walker = NULL; | 
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|  | 89 | int AtomNo; | 
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|  | 90 |  | 
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|  | 91 | if (LookupTable != NULL) { | 
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| [e138de] | 92 | Log() << Verbose(0) << "Pointer for Lookup table is not NULL! Aborting ..." <<endl; | 
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| [042f82] | 93 | return false; | 
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|  | 94 | } | 
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|  | 95 |  | 
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|  | 96 | // count them | 
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|  | 97 | if (count == 0) { | 
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|  | 98 | Walker = start; | 
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|  | 99 | while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron | 
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|  | 100 | Walker = Walker->next; | 
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|  | 101 | count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count; | 
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|  | 102 | } | 
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|  | 103 | } | 
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|  | 104 | if (count <= 0) { | 
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| [e138de] | 105 | Log() << Verbose(0) << "Count of lookup list is 0 or less." << endl; | 
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| [042f82] | 106 | return false; | 
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|  | 107 | } | 
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|  | 108 |  | 
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| [7218f8] | 109 | // allocate and fill | 
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|  | 110 | LookupTable = Calloc<T*>(count, "CreateFatherLookupTable - **LookupTable"); | 
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| [042f82] | 111 | if (LookupTable == NULL) { | 
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| [e138de] | 112 | eLog() << Verbose(0) << "LookupTable memory allocation failed!" << endl; | 
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| [e359a8] | 113 | performCriticalExit(); | 
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| [042f82] | 114 | status = false; | 
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|  | 115 | } else { | 
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|  | 116 | Walker = start; | 
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|  | 117 | while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron | 
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|  | 118 | Walker = Walker->next; | 
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|  | 119 | AtomNo = Walker->GetTrueFather()->nr; | 
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|  | 120 | if ((AtomNo >= 0) && (AtomNo < count)) { | 
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|  | 121 | //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl; | 
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|  | 122 | LookupTable[AtomNo] = Walker; | 
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|  | 123 | } else { | 
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| [e138de] | 124 | Log() << Verbose(0) << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl; | 
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| [042f82] | 125 | status = false; | 
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|  | 126 | break; | 
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|  | 127 | } | 
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|  | 128 | } | 
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|  | 129 | } | 
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|  | 130 |  | 
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|  | 131 | return status; | 
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| [8f75a4] | 132 | }; | 
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|  | 133 |  | 
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| [6d35e4] | 134 | /** Frees a two-dimensional array. | 
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|  | 135 | * \param *ptr pointer to array | 
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|  | 136 | * \param dim first dim of array | 
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|  | 137 | */ | 
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|  | 138 | template <typename X> void Free2DArray(X **ptr, int dim) | 
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|  | 139 | { | 
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| [042f82] | 140 | int i; | 
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|  | 141 | if (ptr != NULL) { | 
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|  | 142 | for(i=dim;i--;) | 
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|  | 143 | if (ptr[i] != NULL) | 
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|  | 144 | free(ptr[i]); | 
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|  | 145 | free(ptr); | 
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|  | 146 | } | 
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| [6d35e4] | 147 | }; | 
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| [14de469] | 148 |  | 
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| [5034e1] | 149 | template <typename T> void Increment(T *value, T *inc) | 
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| [e9f8f9] | 150 | { | 
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| [5034e1] | 151 | *value += *inc; | 
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| [e9f8f9] | 152 | }; | 
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|  | 153 |  | 
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| [5034e1] | 154 | template <typename T> void AbsoluteValue(T *value, T *abs) | 
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| [e9f8f9] | 155 | { | 
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| [5034e1] | 156 | *value = *abs; | 
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| [e9f8f9] | 157 | }; | 
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|  | 158 |  | 
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| [5034e1] | 159 | template <typename T> void IncrementalAbsoluteValue(T *value, T *abs) | 
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|  | 160 | { | 
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|  | 161 | *value = *abs; | 
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|  | 162 | (*abs) += 1; | 
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|  | 163 | }; | 
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| [14de469] | 164 |  | 
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| [29812d] | 165 |  | 
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| [f66195] | 166 |  | 
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| [14de469] | 167 | #endif /*HELPERS_HPP_*/ | 
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