| [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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