Changeset 71129f for src/LinearAlgebra/MatrixContent.cpp

Timestamp:

Apr 6, 2011, 1:50:41 PM (14 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, 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:

0a60ee

Parents:

5605793

git-author:

Frederik Heber <heber@…> (04/01/11 14:28:45)

git-committer:

Frederik Heber <heber@…> (04/06/11 13:50:41)

Message:

Removed inclusion of Helpers/...hpp from LinearAlgebra.

• VectorContent needed replacing MYEPSILON by LINALG_MYEPSILON.
• LINALG_MYEPSILON is now function (defines are ugly!) that returns numeric_limits<double>::epsilon()

File:

• src/LinearAlgebra/MatrixContent.cpp (modified) (3 diffs)

src/LinearAlgebra/MatrixContent.cpp

@@ -575 +575 @@
     size_t I=0;
     for (size_t i=0; i<greaterDimension; i++) { // only copy real space part
-      if (fabs(GSL_REAL(gsl_vector_complex_get(eval,i))) > LINALG_MYEPSILON) { // only take eigenvectors with value > 0
+      if (fabs(GSL_REAL(gsl_vector_complex_get(eval,i))) > LINALG_MYEPSILON()) { // only take eigenvectors with value > 0
         std::cout << i << "th eigenvalue is (" << GSL_REAL(gsl_vector_complex_get(eval,i)) << "," << GSL_IMAG(gsl_vector_complex_get(eval,i)) << ")" << std::endl;
         for (size_t j=0; j<greaterDimension; j++) {
-          if (fabs(GSL_IMAG(gsl_matrix_complex_get(evec,j,i))) > LINALG_MYEPSILON)
+          if (fabs(GSL_IMAG(gsl_matrix_complex_get(evec,j,i))) > LINALG_MYEPSILON())
             std::cerr << "MatrixContent::transformToEigenbasis() - WARNING: eigenvectors are complex-valued!" << std::endl;
           gsl_matrix_set(content, j,I, GSL_REAL(gsl_matrix_complex_get(evec,j,i)));
         }
-        if (fabs(GSL_IMAG(gsl_vector_complex_get(eval,I))) > LINALG_MYEPSILON)
+        if (fabs(GSL_IMAG(gsl_vector_complex_get(eval,I))) > LINALG_MYEPSILON())
           std::cerr << "MatrixContent::transformToEigenbasis() - WARNING: eigenvectors are complex-valued!" << std::endl;
         gsl_vector_set(eval_real, I, GSL_REAL(gsl_vector_complex_get(eval, i)));
@@ -805 +805 @@
 
 /** Equality operator.
- * Note that we use numerical sensible checking, i.e. with threshold LINALG_MYEPSILON.
+ * Note that we use numerical sensible checking, i.e. with threshold LINALG_MYEPSILON().
  * \param &rhs MatrixContent to checks against
  */
@@ -813 +813 @@
     for(int i=rows;i--;){
       for(int j=columns;j--;){
-        if(fabs(at(i,j)-rhs.at(i,j))>LINALG_MYEPSILON){
+        if(fabs(at(i,j)-rhs.at(i,j))>LINALG_MYEPSILON()){
           return false;
         }