source: src/Helpers/helpers.cpp@ 06aedc

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 06aedc was 06aedc, checked in by Frederik Heber <heber@…>, 14 years ago

libMolecuilderLinearAlgebra is now a self-contained library fit for external use.

  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/** \file helpers.cpp
9 *
10 * Implementation of some auxiliary functions for memory dis-/allocation and so on
11 */
12
13// include config.h
14#ifdef HAVE_CONFIG_H
15#include <config.h>
16#endif
17
18#include "CodePatterns/MemDebug.hpp"
19
20#include "CodePatterns/Verbose.hpp"
21#include "CodePatterns/Log.hpp"
22#include "Helpers/helpers.hpp"
23
24#include <iostream>
25
26/********************************************** helpful functions *********************************/
27
28
29/** Output of a debug message to stderr.
30 * \param *P Problem at hand, points to ParallelSimulationData#me
31 * \param output output string
32 */
33#ifdef HAVE_DEBUG
34void debug_in(const char *output, const char *file, const int line) {
35 if (output) fprintf(stderr,"DEBUG: in %s at line %i: %s\n", file, line, output);
36}
37#else
38void debug_in(const char *output, const char *file, const int line) {} // print nothing
39#endif
40
41
42/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
43 * \param FragmentNumber total number of fragments to determine necessary number of digits
44 * \param digits number to create with 0 prefixed
45 * \return allocated(!) char array with number in digits, ten base.
46 */
47char *FixedDigitNumber(const int FragmentNumber, const int digits)
48{
49 char *returnstring;
50 int number = FragmentNumber;
51 int order = 0;
52 while (number != 0) { // determine number of digits needed
53 number = (int)floor(((double)number / 10.));
54 order++;
55 //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
56 }
57 // allocate string
58 returnstring = new char[order + 2];
59 // terminate and fill string array from end backward
60 returnstring[order] = '\0';
61 number = digits;
62 for (int i=order;i--;) {
63 returnstring[i] = '0' + (char)(number % 10);
64 number = (int)floor(((double)number / 10.));
65 }
66 //Log() << Verbose(0) << returnstring << endl;
67 return returnstring;
68};
69
70/**
71 * Calls exit(255).
72 */
73void performCriticalExit() {
74 exit(255);
75}
76
77sign_t sign(double value){
78 if(fabs(value)<MYEPSILON){
79 return Zero;
80 }
81 if(value<0)
82 return Minus;
83 else
84 return Plus;
85}
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