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