Changeset ce3d2b for src

Timestamp:

Jul 2, 2010, 2:58:25 PM (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:

c37386

Parents:

986ed3

git-author:

Tillmann Crueger <crueger@…> (07/02/10 13:45:20)

git-committer:

Tillmann Crueger <crueger@…> (07/02/10 14:58:25)

Message:

Added a "forward declaration" to the gsl_vector struct to avoid inclusion of the GSL-Headers in too many files

• because the gsl structure does not allow for forward declarations a dumb object is used instead to simulate forwarding

Location:

src

Files:

• Matrix.cpp (modified) (2 diffs)
• VectorContent.hpp (added)
• gslvector.cpp (modified) (2 diffs)
• vector.cpp (modified) (13 diffs)
• vector.hpp (modified) (4 diffs)

src/Matrix.cpp

@@ -12 +12 @@
 #include "Helpers/Assert.hpp"
 #include "vector.hpp"
+#include "VectorContent.hpp"
 
 #include <gsl/gsl_blas.h>
@@ -196 +197 @@
 Vector operator*(const Matrix &mat,const Vector &vec){
   gsl_vector *res = gsl_vector_calloc(NDIM);
-  gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content, vec.content, 0.0, res);
-  return Vector(res);
+  gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content, vec.content->content, 0.0, res);
+  VectorContent *content = new VectorContent();
+  content->content = res;
+  return Vector(content);
 }
 

src/gslvector.cpp

@@ -14 +14 @@
 #include "defs.hpp"
 #include "vector.hpp"
+#include "VectorContent.hpp"
 
 /** Constructor of class GSLVector.
@@ -69 +70 @@
  */
 void GSLVector::SetFromVector(Vector &v){
-  gsl_vector_memcpy (vector, v.get());
+  gsl_vector_memcpy (vector, v.get()->content);
 }
 

src/vector.cpp

@@ -8 +8 @@
 
 #include "vector.hpp"
+#include "VectorContent.hpp"
 #include "verbose.hpp"
 #include "World.hpp"
@@ -27 +28 @@
 Vector::Vector()
 {
-  content = gsl_vector_calloc (NDIM);
+  content = new VectorContent();
+  content->content = gsl_vector_calloc (NDIM);
 };
 
@@ -36 +38 @@
 Vector::Vector(const Vector& src)
 {
-  content = gsl_vector_alloc(NDIM);
-  gsl_vector_memcpy(content, src.content);
+  content = new VectorContent();
+  content->content = gsl_vector_alloc(NDIM);
+  gsl_vector_memcpy(content->content, src.content->content);
 }
 
@@ -44 +47 @@
 Vector::Vector(const double x1, const double x2, const double x3)
 {
-  content = gsl_vector_alloc(NDIM);
-  gsl_vector_set(content,0,x1);
-  gsl_vector_set(content,1,x2);
-  gsl_vector_set(content,2,x3);
-};
-
-Vector::Vector(gsl_vector *_content) :
+  content = new VectorContent();
+  content->content = gsl_vector_alloc(NDIM);
+  gsl_vector_set(content->content,0,x1);
+  gsl_vector_set(content->content,1,x2);
+  gsl_vector_set(content->content,2,x3);
+};
+
+Vector::Vector(VectorContent *_content) :
   content(_content)
 {}
@@ -60 +64 @@
   // check for self assignment
   if(&src!=this){
-    gsl_vector_memcpy(content, src.content);
+    gsl_vector_memcpy(content->content, src.content->content);
   }
   return *this;
@@ -68 +72 @@
  */
 Vector::~Vector() {
-  gsl_vector_free(content);
+  gsl_vector_free(content->content);
+  delete content;
 };
 
@@ -104 +109 @@
 {
   double res = 0.;
-  gsl_blas_ddot(content, y.content, &res);
+  gsl_blas_ddot(content->content, y.content->content, &res);
   return (res);
 };
@@ -269 +274 @@
 double& Vector::operator[](size_t i){
   ASSERT(i<=NDIM && i>=0,"Vector Index out of Range");
-  return *gsl_vector_ptr (content, i);
+  return *gsl_vector_ptr (content->content, i);
 }
 
 const double& Vector::operator[](size_t i) const{
   ASSERT(i<=NDIM && i>=0,"Vector Index out of Range");
-  return *gsl_vector_ptr (content, i);
+  return *gsl_vector_ptr (content->content, i);
 }
 
@@ -285 +290 @@
 }
 
-gsl_vector* Vector::get(){
+VectorContent* Vector::get(){
   return content;
 }
@@ -405 +410 @@
 
 void Vector::ScaleAll(const Vector &factor){
-  gsl_vector_mul(content, factor.content);
+  gsl_vector_mul(content->content, factor.content->content);
 }
 
@@ -411 +416 @@
 void Vector::Scale(const double factor)
 {
-  gsl_vector_scale(content,factor);
+  gsl_vector_scale(content->content,factor);
 };
 
@@ -519 +524 @@
 void Vector::AddVector(const Vector &y)
 {
-  gsl_vector_add(content, y.content);
+  gsl_vector_add(content->content, y.content->content);
 }
 
@@ -527 +532 @@
 void Vector::SubtractVector(const Vector &y)
 {
-  gsl_vector_sub(content, y.content);
+  gsl_vector_sub(content->content, y.content->content);
 }
 

src/vector.hpp

@@ -12 +12 @@
 
 #include <iosfwd>
-#include <gsl/gsl_vector.h>
 
 #include <memory>
@@ -24 +23 @@
 class Vector;
 class Matrix;
+struct VectorContent;
 
 typedef std::vector<Vector> pointset;
@@ -73 +73 @@
 
   // Access to internal structure
-  gsl_vector* get();
+  VectorContent* get();
 
   // Methods that are derived directly from other methods
@@ -98 +98 @@
 
 private:
-  Vector(gsl_vector *);
-  gsl_vector *content;
+  Vector(VectorContent *);
+  VectorContent *content;
 
 };