Changeset 9b410d for src/LinearAlgebra/VectorContent.cpp

Timestamp:

Apr 6, 2011, 1:10:31 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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, Candidate_v1.7.0, 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

Children:

06aedc

Parents:

1be8a5

git-author:

Frederik Heber <heber@…> (03/14/11 13:54:08)

git-committer:

Frederik Heber <heber@…> (04/06/11 13:10:31)

Message:

Replace MYEPSILON in LinearAlgebra/ by LINALG_MYEPSILON.

• this is preparatory for external use lib libmolecuilderLinearAlgebra.
• new file LinearAlgebra/defs.hpp.

File:

• src/LinearAlgebra/VectorContent.cpp (modified) (5 diffs)

src/LinearAlgebra/VectorContent.cpp

@@ -24 +24 @@
 #include <cmath>
 #include <iostream>
+#include <limits>
 
 #include "CodePatterns/Assert.hpp"
 #include "Helpers/defs.hpp"
+#include "LinearAlgebra/defs.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "LinearAlgebra/VectorContent.hpp"
@@ -249 +251 @@
   ASSERT(dimension == b.dimension, "Dimenions of VectorContents to compare differ");
   for (size_t i=0;i<dimension;i++)
-    status = status && (fabs(at(i) - b.at(i)) < MYEPSILON);
+    status = status && (fabs(at(i) - b.at(i)) <= LINALG_MYEPSILON);
   return status;
 };
@@ -368 +370 @@
   for (size_t i = dimension; i--; )
     result += fabs(at(i));
-  return (result < MYEPSILON);
+  return (result <= LINALG_MYEPSILON);
 };
 
@@ -379 +381 @@
   for (size_t i=dimension;--i;)
     NormValue += at(i)*at(i);
-  return (fabs(NormValue - 1.) < MYEPSILON);
+  return (fabs(NormValue - 1.) <= LINALG_MYEPSILON);
 };
 
@@ -444 +446 @@
   double norm1 = Norm(), norm2 = y.Norm();
   double angle = -1;
-  if ((fabs(norm1) > MYEPSILON) && (fabs(norm2) > MYEPSILON))
+  if ((fabs(norm1) > LINALG_MYEPSILON) && (fabs(norm2) > LINALG_MYEPSILON))
     angle = this->ScalarProduct(y)/norm1/norm2;
-  // -1-MYEPSILON occured due to numerical imprecision, catch ...
-  //Log() << Verbose(2) << "INFO: acos(-1) = " << acos(-1) << ", acos(-1+MYEPSILON) = " << acos(-1+MYEPSILON) << ", acos(-1-MYEPSILON) = " << acos(-1-MYEPSILON) << "." << endl;
+  // -1-LINALG_MYEPSILON occured due to numerical imprecision, catch ...
+  //Log() << Verbose(2) << "INFO: acos(-1) = " << acos(-1) << ", acos(-1+LINALG_MYEPSILON) = " << acos(-1+LINALG_MYEPSILON) << ", acos(-1-LINALG_MYEPSILON) = " << acos(-1-LINALG_MYEPSILON) << "." << endl;
   if (angle < -1)
     angle = -1;