source: src/helpers.cpp@ 796aa6

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 796aa6 was 986ed3, checked in by Tillmann Crueger <crueger@…>, 14 years ago

COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards

  • Property mode set to 100755
File size: 4.0 KB
Line 
1/** \file helpers.cpp
2 *
3 * Implementation of some auxiliary functions for memory dis-/allocation and so on
4 */
5
6#include "Helpers/MemDebug.hpp"
7
8#include "helpers.hpp"
9#include "Helpers/fast_functions.hpp"
10#include "verbose.hpp"
11#include "log.hpp"
12
13#include <iostream>
14
15/********************************************** helpful functions *********************************/
16
17
18/** Asks for a double value and checks input
19 * \param *text question
20 */
21double ask_value(const char *text)
22{
23 double test = 0.1439851348959832147598734598273456723948652983045928346598365;
24 do {
25 DoLog(0) && (Log() << Verbose(0) << text);
26 cin >> test;
27 } while (test == 0.1439851348959832147598734598273456723948652983045928346598365);
28 return test;
29};
30
31/** Output of a debug message to stderr.
32 * \param *P Problem at hand, points to ParallelSimulationData#me
33 * \param output output string
34 */
35#ifdef HAVE_DEBUG
36void debug_in(const char *output, const char *file, const int line) {
37 if (output) fprintf(stderr,"DEBUG: in %s at line %i: %s\n", file, line, output);
38}
39#else
40void debug_in(const char *output, const char *file, const int line) {} // print nothing
41#endif
42
43/** modulo operator for doubles.
44 * \param *b pointer to double
45 * \param lower_bound lower bound
46 * \param upper_bound upper bound
47 */
48void bound(double *b, double lower_bound, double upper_bound)
49{
50 double step = (upper_bound - lower_bound);
51 while (*b >= upper_bound)
52 *b -= step;
53 while (*b < lower_bound)
54 *b += step;
55};
56
57/** Counts lines in file.
58 * Note we are scanning lines from current position, not from beginning.
59 * \param InputFile file to be scanned.
60 */
61int CountLinesinFile(ifstream &InputFile)
62{
63 char *buffer = new char[MAXSTRINGSIZE];
64 int lines=0;
65
66 int PositionMarker = InputFile.tellg(); // not needed as Inputfile is copied, given by value, not by ref
67 // count the number of lines, i.e. the number of fragments
68 InputFile.getline(buffer, MAXSTRINGSIZE); // skip comment lines
69 InputFile.getline(buffer, MAXSTRINGSIZE);
70 while(!InputFile.eof()) {
71 InputFile.getline(buffer, MAXSTRINGSIZE);
72 lines++;
73 }
74 InputFile.seekg(PositionMarker, ios::beg);
75 delete[](buffer);
76 return lines;
77};
78
79/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
80 * \param FragmentNumber total number of fragments to determine necessary number of digits
81 * \param digits number to create with 0 prefixed
82 * \return allocated(!) char array with number in digits, ten base.
83 */
84char *FixedDigitNumber(const int FragmentNumber, const int digits)
85{
86 char *returnstring;
87 int number = FragmentNumber;
88 int order = 0;
89 while (number != 0) { // determine number of digits needed
90 number = (int)floor(((double)number / 10.));
91 order++;
92 //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
93 }
94 // allocate string
95 returnstring = new char[order + 2];
96 // terminate and fill string array from end backward
97 returnstring[order] = '\0';
98 number = digits;
99 for (int i=order;i--;) {
100 returnstring[i] = '0' + (char)(number % 10);
101 number = (int)floor(((double)number / 10.));
102 }
103 //Log() << Verbose(0) << returnstring << endl;
104 return returnstring;
105};
106
107/** Tests whether a given string contains a valid number or not.
108 * \param *string
109 * \return true - is a number, false - is not a valid number
110 */
111bool IsValidNumber( const char *string)
112{
113 int ptr = 0;
114 if ((string[ptr] == '.') || (string[ptr] == '-')) // number may be negative or start with dot
115 ptr++;
116 if ((string[ptr] >= '0') && (string[ptr] <= '9'))
117 return true;
118 return false;
119};
120
121/** Comparison function for GSL heapsort on distances in two molecules.
122 * \param *a
123 * \param *b
124 * \return <0, \a *a less than \a *b, ==0 if equal, >0 \a *a greater than \a *b
125 */
126int CompareDoubles (const void * a, const void * b)
127{
128 if (*(double *)a > *(double *)b)
129 return -1;
130 else if (*(double *)a < *(double *)b)
131 return 1;
132 else
133 return 0;
134};
135
136
137/**
138 * Calls exit(255).
139 */
140void performCriticalExit() {
141 exit(255);
142}
Note: See TracBrowser for help on using the repository browser.