Changeset 0c7ed8

Timestamp:

Jun 2, 2010, 11:03:06 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

1dc9ec

Parents:

d690fa

Message:

Passed the internal gsl_vector structure from Vector to linearSystemOfEquations.

Location:

src

Files:

• gslvector.cpp (modified) (2 diffs)
• gslvector.hpp (modified) (2 diffs)
• linearsystemofequations.cpp (modified) (1 diff)
• vector.cpp (modified) (2 diffs)
• vector.hpp (modified) (2 diffs)

src/gslvector.cpp

@@ -11 +11 @@
 #include "gslvector.hpp"
 #include "defs.hpp"
+#include "vector.hpp"
 
 /** Constructor of class GSLVector.
@@ -59 +60 @@
   gsl_vector_memcpy (vector, &m.vector);
 };
+
+/**
+ * This function sets the GSLvector from an ordinary vector.
+ *
+ * Takes access to the internal gsl_vector and copies it
+ */
+void GSLVector::SetFromVector(Vector &v){
+  gsl_vector_memcpy (vector, v.get());
+}
 
 /** This function returns the i-th element of a vector.

src/gslvector.hpp

@@ -24 +24 @@
 
 class GSLVector;
+class Vector;
 
 /********************************************** declarations *******************************/
@@ -38 +39 @@
   // Accessing
   void SetFromDoubleArray(double *x);
+  void SetFromVector(Vector &v);
   double Get(size_t m) const;
   void Set(size_t m, double x);

src/linearsystemofequations.cpp

@@ -54 +54 @@
 {
   assert ( columns == NDIM && "Vector class is always three-dimensional, unlike this LEqS!");
-  b->SetFromDoubleArray(x->get());
+  b->SetFromVector(*x);
 };
 

src/vector.cpp

@@ -24 +24 @@
 {
   content = gsl_vector_calloc (NDIM);
-  gsl_vector_set(content,0,0);
-  gsl_vector_set(content,1,0);
-  gsl_vector_set(content,2,0);
 };
 
@@ -387 +384 @@
 }
 
-double* Vector::get(){
-  static double res[NDIM];
-  res[0]=gsl_vector_get(content,0);
-  res[1]=gsl_vector_get(content,1);
-  res[2]=gsl_vector_get(content,2);
-  return res;
+gsl_vector* Vector::get(){
+  return content;
 }
 

src/vector.hpp

@@ -79 +79 @@
 
   // Access to internal structure
-  double* get();
+  gsl_vector* get();
 
   // Methods that are derived directly from other methods
@@ -104 +104 @@
 
 private:
-  gsl_vector* content;
+  gsl_vector *content;
 
 };