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 f48ad3 was dda3e8, checked in by Frederik Heber <heber@…>, 12 years ago |
Added Helpers::isEqual() as equality operator taking numerical (im)precision into account.
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Property mode
set to
100644
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File size:
1.9 KB
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[6bb72a] | 1 | /*
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| 2 | * helpers.hpp
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| 3 | *
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| 4 | * Created on: Sep 26, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef POTENTIALS_HELPERS_HPP_
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| 9 | #define POTENTIALS_HELPERS_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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[dda3e8] | 17 | #include <cmath>
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| 18 | //#include <iomanip>
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| 19 | #include <limits>
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| 20 | //#include <sstream>
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| 21 |
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| 22 | //#include "CodePatterns/Log.hpp"
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| 23 |
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[6bb72a] | 24 | namespace Helpers
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| 25 | {
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| 26 |
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| 27 | /** Integer-optimized version for power of n.
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| 28 | *
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| 29 | * This is taken from Julian Iseringhausen's VMG project which is under
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| 30 | * GPL.
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| 31 | *
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| 32 | * @param base base
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| 33 | * @param power power to take \a base to
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| 34 | * @return \a base to the power of \a power
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| 35 | */
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| 36 | inline int intpow(int base, unsigned int power)
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| 37 | {
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| 38 | int result = 1;
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| 39 | while (power != 0) {
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| 40 | if (power & 1)
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| 41 | result *= base;
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| 42 | base *= base;
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| 43 | power >>= 1;
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| 44 | }
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| 45 | return result;
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| 46 | }
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| 47 |
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| 48 | /** Double-optimized version for power of n.
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| 49 | *
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| 50 | * This is taken from Julian Iseringhausen's VMG project which is under
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| 51 | * GPL.
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| 52 | *
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| 53 | * @param base base
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| 54 | * @param power power to take \a base to
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| 55 | * @return \a base to the power of \a power
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| 56 | */
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| 57 | inline double pow(double base, unsigned int power)
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| 58 | {
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| 59 | double result = 1.0;
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| 60 | while (power != 0) {
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| 61 | if (power & 1)
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| 62 | result *= base;
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| 63 | base *= base;
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| 64 | power >>= 1;
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| 65 | }
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| 66 | return result;
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| 67 | }
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| 68 |
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[dda3e8] | 69 | /** Equality operator that takes numerical precision into account.
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| 70 | *
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| 71 | * \param first first operand
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| 72 | * \param second second operand
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| 73 | * \param factor factor to influence numeric threshold
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| 74 | */
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| 75 | template <typename T>
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| 76 | inline bool isEqual(const T &first, const T &second, const double factor=1.) {
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| 77 | // std::stringstream stream;
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| 78 | // stream << std::setprecision(10)
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| 79 | // << "Comparing " << first << " to " << second << ": "
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| 80 | // << fabs(first-second) << "<" << std::numeric_limits<T>::epsilon()*factor << "?";
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| 81 | // LOG(1, stream.str());
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| 82 | return (fabs(first-second) < std::numeric_limits<T>::epsilon()*factor);
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| 83 | }
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| 84 |
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[6bb72a] | 85 | }; /* namespace Helpers */
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| 86 |
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| 87 |
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| 88 | #endif /* POTENTIALS_HELPERS_HPP_ */
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