source: src/helpers.cpp@ 390248

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 390248 was 4ba4a7, checked in by Frederik Heber <heber@…>, 17 years ago

BUGFIX: single letter FragmentNumbers gave "\n" as return string.

This bug was introduced when we changed the code from for(..=0; ... < bla; i++) to for (..=i..;i--;)

  • Property mode set to 100644
File size: 5.2 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/********************************************** helpful functions *********************************/
10
11
12/** Asks for a double value and checks input
13 * \param *text question
14 */
15double ask_value(const char *text)
16{
17 double test = 0.1439851348959832147598734598273456723948652983045928346598365;
18 do {
19 cout << Verbose(0) << text;
20 cin >> test;
21 } while (test == 0.1439851348959832147598734598273456723948652983045928346598365);
22 return test;
23};
24
25/** Output of a debug message to stderr.
26 * \param *P Problem at hand, points to ParallelSimulationData#me
27 * \param output output string
28 */
29#ifdef HAVE_DEBUG
30void debug_in(const char *output, const char *file, const int line) {
31 if (output) fprintf(stderr,"DEBUG: in %s at line %i: %s\n", file, line, output);
32}
33#else
34void debug_in(const char *output, const char *file, const int line) {} // print nothing
35#endif
36
37/** Wrapper for allocating'ing a memory range with *output if it fails.
38 * \param size number of chars to alloc for \a *buffer
39 * \param *output message if malloc fails
40 * \return pointer to memory range
41 */
42void * Malloc(size_t size, const char* output)
43{
44 void *buffer = NULL;
45 buffer = (void *)malloc(size); // alloc
46 if (buffer == NULL)
47 cout << Verbose(0) << "Malloc failed - pointer is NULL: " << output << endl;
48 return(buffer);
49};
50
51/** Wrapper for allocating'ing a memory range with *output if it fails.
52 * \param size number of chars to alloc for \a *buffer
53 * \param *output message if malloc fails
54 * \return pointer to memory range
55 */
56void * Calloc(size_t size, const char* output)
57{
58 void *buffer = NULL;
59 buffer = (void *)calloc(size, (size_t)0); // alloc
60 if (buffer == NULL)
61 cout << Verbose(0) << "Calloc failed - pointer is NULL: " << output << endl;
62 return(buffer);
63};
64
65/** Wrapper for reallocating'ing a memory range with *output if it fails.
66 * \param *OldPointer pointer to old memory range
67 * \param size number of chars to alloc for \a *buffer
68 * \param *output message if malloc fails
69 * \return pointer to memory range
70 */
71void * ReAlloc(void * OldPointer, size_t size, const char* output)
72{
73 void *buffer = NULL;
74 if (OldPointer == NULL)
75 cout << Verbose(0) << "ReAlloc impossible - old is NULL: " << output << endl;
76 buffer = (void *)realloc(OldPointer, size); // alloc
77 if (buffer == NULL)
78 cout << Verbose(0) << "ReAlloc failed - new is NULL: " << output << endl;
79 return(buffer);
80};
81
82/** Wrapper for free'ing an allocated memory range with *output if it fails.
83 * \param *buffer pointer to buffer to be free'd
84 * \param *output message if free fails
85 */
86void Free(void ** buffer, const char* output)
87{
88 if (*buffer == NULL) {
89 //cout << Verbose(5) << "Free not necesary: " << output << endl;
90 } else {
91 free(*buffer);
92 *buffer = NULL;
93 }
94};
95
96/** Malloc string array and set its length to the allocated length.
97 * \param *output message if malloc fails
98 * \param size number of chars to alloc for \a *buffer
99 * \return pointer to string array
100 */
101char* MallocString(size_t size, const char* output)
102{
103 size_t i;
104 char *buffer;
105 buffer = (char *)malloc(sizeof(char) * (size+1)); // alloc
106 if (buffer == NULL)
107 cout << Verbose(0) << output << endl;
108 for (i=size;i--;) // reset
109 buffer[i] = i % 2 == 0 ? 'p': 'c';
110 buffer[size] = '\0'; // and set length marker on its end
111 return(buffer);
112}
113
114/** modulo operator for doubles.
115 * \param *b pointer to double
116 * \param lower_bound lower bound
117 * \param upper_bound upper bound
118 */
119void bound(double *b, double lower_bound, double upper_bound)
120{
121 double step = (upper_bound - lower_bound);
122 while (*b >= upper_bound)
123 *b -= step;
124 while (*b < lower_bound)
125 *b += step;
126};
127
128/** Flips two doubles.
129 * \param *x pointer to first double
130 * \param *y pointer to second double
131 */
132void flip(double *x, double *y)
133{
134 double tmp;
135 tmp = *x;
136 *x = *y;
137 *y = tmp;
138};
139
140/** Returns the power of \a n with respect to \a base.
141 * \param base basis
142 * \param n power
143 * \return \f$base^n\f$
144 */
145int pot(int base, int n)
146{
147 int res = 1;
148 int j;
149 for (j=n;j--;)
150 res *= base;
151 return res;
152};
153
154/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
155 * \param FragmentNumber total number of fragments to determine necessary number of digits
156 * \param digits number to create with 0 prefixed
157 * \return allocated(!) char array with number in digits, ten base.
158 */
159char *FixedDigitNumber(const int FragmentNumber, const int digits)
160{
161 char *returnstring;
162 int number = FragmentNumber;
163 int order = 0;
164 while (number != 0) { // determine number of digits needed
165 number = (int)floor(((double)number / 10.));
166 order++;
167 //cout << "Number is " << number << ", order is " << order << "." << endl;
168 }
169 // allocate string
170 returnstring = (char *) Malloc(sizeof(char)*(order+2), "MoleculeListClass::CreateFragmentNumberForOutput: *returnstring");
171 // terminate and fill string array from end backward
172 returnstring[order] = '\0';
173 number = digits;
174 for (int i=order;i--;) {
175 returnstring[i] = '0' + (char)(number % 10);
176 number = (int)floor(((double)number / 10.));
177 }
178 //cout << returnstring << endl;
179 return returnstring;
180};
181
Note: See TracBrowser for help on using the repository browser.