Changeset bbf1bd for src/LinearAlgebra/linearsystemofequations.cpp

Timestamp:

Dec 4, 2010, 11:54:32 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:

6e06bd, b4cf2b

Parents:

5ada94

git-author:

Frederik Heber <heber@…> (11/15/10 20:00:30)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:54:32)

Message:

Extended VectorContent class.

• VectorContent formerly has been just a structure to contain the gsl_vector due to forward declaration reasons.
• now VectorContent is a true wrapper to gsl_vector, i.e. all functionality that is now specific to 3 dimensions has been shifted from GSLVector over to VectorContent.
• VectorContentView is preserved to allow for VectorContent as a view on a row or column of a matrix.
• changed and renamed unit test gslvectorunittest -> VectorContentUnitTest
• GSLVector is not used anymore anywhere
• one long-sough error was a missing assignment operator filled-in in a wrong manner by the compiler for VectorContent.

Note that:

• gsl_vector is still used at many places

File:

• src/LinearAlgebra/linearsystemofequations.cpp (modified) (8 diffs)

src/LinearAlgebra/linearsystemofequations.cpp

@@ -22 +22 @@
 #include "defs.hpp"
 #include "LinearAlgebra/MatrixContent.hpp"
-#include "LinearAlgebra/gslvector.hpp"
+#include "LinearAlgebra/VectorContent.hpp"
 #include "LinearAlgebra/linearsystemofequations.hpp"
+#include "Helpers/Assert.hpp"
 #include "Helpers/logger.hpp"
 #include "LinearAlgebra/Vector.hpp"
 
-#include <cassert>
 #include <gsl/gsl_permutation.h>
 
@@ -38 +38 @@
 {
   A = new MatrixContent(m, n);
-  b = new GSLVector(m);
-  x = new GSLVector(n);
+  b = new VectorContent(m);
+  x = new VectorContent(n);
 };
 
@@ -58 +58 @@
 bool LinearSystemOfEquations::SetSymmetric(bool symmetric)
 {
-  assert (rows == columns && "Rows and columns don't have equal size! Setting symmetric not possible.");
+  ASSERT (rows == columns, "Rows and columns don't have equal size! Setting symmetric not possible.");
   return (IsSymmetric = symmetric);
 };
@@ -67 +67 @@
 void LinearSystemOfEquations::Setb(Vector *x)
 {
-  assert ( columns == NDIM && "Vector class is always three-dimensional, unlike this LEqS!");
-  b->SetFromVector(*x);
+  ASSERT  ( columns == NDIM, "Vector class is always three-dimensional, unlike this LEqS!");
+  b->setFromVector(*x);
 };
 
@@ -76 +76 @@
 void LinearSystemOfEquations::Setb(double *x)
 {
-  b->SetFromDoubleArray(x);
+  b->setFromDoubleArray(x);
 };
 
@@ -98 +98 @@
   // copy solution
   for (size_t i=0;i<x->dimension;i++) {
-    array[i] = x->Get(i);
+    array[i] = x->at(i);
   }
   return status;
@@ -109 +109 @@
 bool LinearSystemOfEquations::GetSolutionAsVector(Vector &v)
 {
-  assert(rows == NDIM && "Solution can only be returned as vector if number of columns is NDIM.");
+  ASSERT (rows == NDIM, "Solution can only be returned as vector if number of columns is NDIM.");
   bool status = Solve();
 
   // copy solution
   for (size_t i=0;i<x->dimension;i++)
-    v[i] = x->Get(i);
+    v[i] = x->at(i);
   return status;
 };
@@ -130 +130 @@
     gsl_permutation * p = gsl_permutation_alloc (x->dimension);
     gsl_linalg_LU_decomp (A->content, p, &s);
-    gsl_linalg_LU_solve (A->content, p, b->vector, x->vector);
+    gsl_linalg_LU_solve (A->content, p, b->content, x->content);
     gsl_permutation_free (p);
   } else {  // use Householder
     //MatrixContent *backup = new MatrixContent(rows,columns);
     //*backup = *A;
-    gsl_linalg_HH_solve (A->content, b->vector, x->vector);
+    gsl_linalg_HH_solve (A->content, b->content, x->content);
     //*A = *backup;
     //delete(backup);