Changeset d690fa for src

Timestamp:

Jun 2, 2010, 10:51:38 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:

0c7ed8

Parents:

d466f0

Message:

Replaced array inside of Vector with gsl_vector structure.

Location:

src

Files:

• vector.cpp (modified) (7 diffs)
• vector.hpp (modified) (1 diff)

src/vector.cpp

@@ -23 +23 @@
 Vector::Vector()
 {
-  content[0]=content[1]=content[2]=0;
+  content = gsl_vector_calloc (NDIM);
+  gsl_vector_set(content,0,0);
+  gsl_vector_set(content,1,0);
+  gsl_vector_set(content,2,0);
 };
 
@@ -32 +35 @@
 Vector::Vector(const Vector& src)
 {
-  content[0]=src[0];
-  content[1]=src[1];
-  content[2]=src[2];
+  content = gsl_vector_alloc(NDIM);
+  gsl_vector_set(content,0,src[0]);
+  gsl_vector_set(content,1,src[1]);
+  gsl_vector_set(content,2,src[2]);
 }
 
@@ -41 +45 @@
 Vector::Vector(const double x1, const double x2, const double x3)
 {
-  content[0]=x1;
-  content[1]=x2;
-  content[2]=x3;
+  content = gsl_vector_alloc(NDIM);
+  gsl_vector_set(content,0,x1);
+  gsl_vector_set(content,1,x2);
+  gsl_vector_set(content,2,x3);
 };
 
@@ -52 +57 @@
   // check for self assignment
   if(&src!=this){
-    content[0]=src[0];
-    content[1]=src[1];
-    content[2]=src[2];
+    gsl_vector_set(content,0,src[0]);
+    gsl_vector_set(content,1,src[1]);
+    gsl_vector_set(content,2,src[2]);
   }
   return *this;
@@ -62 +67 @@
  */
 Vector::~Vector() {
+  gsl_vector_free(content);
 };
 
@@ -365 +371 @@
 double& Vector::operator[](size_t i){
   ASSERT(i<=NDIM && i>=0,"Vector Index out of Range");
-  return content[i];
+  return *gsl_vector_ptr (content, i);
 }
 
 const double& Vector::operator[](size_t i) const{
   ASSERT(i<=NDIM && i>=0,"Vector Index out of Range");
-  return content[i];
+  return *gsl_vector_ptr (content, i);
 }
 
@@ -382 +388 @@
 
 double* Vector::get(){
-  return content;
+  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;
 }
 

src/vector.hpp

@@ -104 +104 @@
 
 private:
-  double content[NDIM];
+  gsl_vector* content;
 
 };