source: src/helpers.cpp@ 70ff32

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 70ff32 was c144ed2, checked in by Frederik Heber <heber@…>, 15 years ago

flip() is now templated.
Signed-off-by: Frederik Heber <heber@…>

  • Property mode set to 100755
File size: 5.8 KB
Line 
1/** \file helpers.cpp
2 *
3 * Implementation of some auxiliary functions for memory dis-/allocation and so on
4 */
5
6
7#include "helpers.hpp"
8
9#include "memoryusageobserver.hpp"
10
11/********************************************** helpful functions *********************************/
12
13
14/** Asks for a double value and checks input
15 * \param *text question
16 */
17double ask_value(const char *text)
18{
19 double test = 0.1439851348959832147598734598273456723948652983045928346598365;
20 do {
21 cout << Verbose(0) << text;
22 cin >> test;
23 } while (test == 0.1439851348959832147598734598273456723948652983045928346598365);
24 return test;
25};
26
27/** Output of a debug message to stderr.
28 * \param *P Problem at hand, points to ParallelSimulationData#me
29 * \param output output string
30 */
31#ifdef HAVE_DEBUG
32void debug_in(const char *output, const char *file, const int line) {
33 if (output) fprintf(stderr,"DEBUG: in %s at line %i: %s\n", file, line, output);
34}
35#else
36void debug_in(const char *output, const char *file, const int line) {} // print nothing
37#endif
38
39/** modulo operator for doubles.
40 * \param *b pointer to double
41 * \param lower_bound lower bound
42 * \param upper_bound upper bound
43 */
44void bound(double *b, double lower_bound, double upper_bound)
45{
46 double step = (upper_bound - lower_bound);
47 while (*b >= upper_bound)
48 *b -= step;
49 while (*b < lower_bound)
50 *b += step;
51};
52
53/** Returns the power of \a n with respect to \a base.
54 * \param base basis
55 * \param n power
56 * \return \f$base^n\f$
57 */
58int pot(int base, int n)
59{
60 int res = 1;
61 int j;
62 for (j=n;j--;)
63 res *= base;
64 return res;
65};
66
67/** Counts lines in file.
68 * Note we are scanning lines from current position, not from beginning.
69 * \param InputFile file to be scanned.
70 */
71int CountLinesinFile(ifstream &InputFile)
72{
73 char *buffer = Malloc<char>(MAXSTRINGSIZE, "CountLinesinFile: *buffer");
74 int lines=0;
75
76 int PositionMarker = InputFile.tellg(); // not needed as Inputfile is copied, given by value, not by ref
77 // count the number of lines, i.e. the number of fragments
78 InputFile.getline(buffer, MAXSTRINGSIZE); // skip comment lines
79 InputFile.getline(buffer, MAXSTRINGSIZE);
80 while(!InputFile.eof()) {
81 InputFile.getline(buffer, MAXSTRINGSIZE);
82 lines++;
83 }
84 InputFile.seekg(PositionMarker, ios::beg);
85 Free(&buffer);
86 return lines;
87};
88
89/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
90 * \param FragmentNumber total number of fragments to determine necessary number of digits
91 * \param digits number to create with 0 prefixed
92 * \return allocated(!) char array with number in digits, ten base.
93 */
94char *FixedDigitNumber(const int FragmentNumber, const int digits)
95{
96 char *returnstring;
97 int number = FragmentNumber;
98 int order = 0;
99 while (number != 0) { // determine number of digits needed
100 number = (int)floor(((double)number / 10.));
101 order++;
102 //cout << "Number is " << number << ", order is " << order << "." << endl;
103 }
104 // allocate string
105 returnstring = Malloc<char>(order + 2, "FixedDigitNumber: *returnstring");
106 // terminate and fill string array from end backward
107 returnstring[order] = '\0';
108 number = digits;
109 for (int i=order;i--;) {
110 returnstring[i] = '0' + (char)(number % 10);
111 number = (int)floor(((double)number / 10.));
112 }
113 //cout << returnstring << endl;
114 return returnstring;
115};
116
117/** Tests whether a given string contains a valid number or not.
118 * \param *string
119 * \return true - is a number, false - is not a valid number
120 */
121bool IsValidNumber( const char *string)
122{
123 int ptr = 0;
124 if ((string[ptr] == '.') || (string[ptr] == '-')) // number may be negative or start with dot
125 ptr++;
126 if ((string[ptr] >= '0') && (string[ptr] <= '9'))
127 return true;
128 return false;
129};
130
131/** Blows the 6-dimensional \a cell_size array up to a full NDIM by NDIM matrix.
132 * \param *symm 6-dim array of unique symmetric matrix components
133 * \return allocated NDIM*NDIM array with the symmetric matrix
134 */
135double * ReturnFullMatrixforSymmetric(double *symm)
136{
137 double *matrix = Malloc<double>(NDIM * NDIM, "molecule::ReturnFullMatrixforSymmetric: *matrix");
138 matrix[0] = symm[0];
139 matrix[1] = symm[1];
140 matrix[2] = symm[3];
141 matrix[3] = symm[1];
142 matrix[4] = symm[2];
143 matrix[5] = symm[4];
144 matrix[6] = symm[3];
145 matrix[7] = symm[4];
146 matrix[8] = symm[5];
147 return matrix;
148};
149
150/** Comparison function for GSL heapsort on distances in two molecules.
151 * \param *a
152 * \param *b
153 * \return <0, \a *a less than \a *b, ==0 if equal, >0 \a *a greater than \a *b
154 */
155int CompareDoubles (const void * a, const void * b)
156{
157 if (*(double *)a > *(double *)b)
158 return -1;
159 else if (*(double *)a < *(double *)b)
160 return 1;
161 else
162 return 0;
163};
164
165
166/** Allocates a memory range using malloc().
167 * Prints the provided error message in case of a failure.
168 *
169 * \param number of memory slices of type X to allocate
170 * \param failure message which is printed if the allocation fails
171 * \return pointer to the allocated memory range, will be NULL if a failure occurred
172 */
173template <> char* Malloc<char>(size_t size, const char* output)
174{
175 char* buffer = NULL;
176 buffer = (char*) malloc(sizeof(char) * (size + 1));
177 for (size_t i = size; i--;)
178 buffer[i] = (i % 2 == 0) ? 'p': 'c';
179 buffer[size] = '\0';
180
181 if (buffer != NULL) {
182 MemoryUsageObserver::getInstance()->addMemory(buffer, size);
183 } else {
184 cout << Verbose(0) << "Malloc for datatype " << typeid(char).name()
185 << " failed - pointer is NULL: " << output << endl;
186 }
187
188 return buffer;
189};
190
191/**
192 * Frees all memory registered by the memory observer and calls exit(225) afterwards.
193 */
194void performCriticalExit() {
195 map<void*, size_t> pointers = MemoryUsageObserver::getInstance()->getPointersToAllocatedMemory();
196 for (map<void*, size_t>::iterator runner = pointers.begin(); runner != pointers.end(); runner++) {
197 Free(((void**) &runner->first));
198 }
199
200 exit(255);
201}
Note: See TracBrowser for help on using the repository browser.