Changeset cca9ef for src/LinearAlgebra/RealSpaceMatrix.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:

0d4424

Parents:

3bc926

git-author:

Frederik Heber <heber@…> (11/15/10 12:58:27)

git-committer:

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

Message:

Renamed Matrix to RealSpaceMatrix.

• class Matrix only represents 3x3 matrices, whereas we are now going to extend the class MatrixContent to contain arbritrary dimensions.
• renamed class and file

File:

• src/LinearAlgebra/RealSpaceMatrix.cpp (moved) (moved from src/LinearAlgebra/Matrix.cpp ) (28 diffs)

src/LinearAlgebra/RealSpaceMatrix.cpp

@@ -7 +7 @@
 
 /*
- * Matrix.cpp
+ * RealSpaceMatrix.cpp
  *
  *  Created on: Jun 25, 2010
@@ -20 +20 @@
 #include "Helpers/MemDebug.hpp"
 
-#include "LinearAlgebra/Matrix.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "Helpers/Assert.hpp"
 #include "Exceptions/NotInvertibleException.hpp"
@@ -39 +39 @@
 using namespace std;
 
-Matrix::Matrix()
+RealSpaceMatrix::RealSpaceMatrix()
 {
   content = new MatrixContent(NDIM, NDIM);
@@ -45 +45 @@
 }
 
-Matrix::Matrix(const double* src)
+RealSpaceMatrix::RealSpaceMatrix(const double* src)
 {
   content = new MatrixContent(NDIM, NDIM, src);
@@ -51 +51 @@
 }
 
-Matrix::Matrix(const Matrix &src)
+RealSpaceMatrix::RealSpaceMatrix(const RealSpaceMatrix &src)
 {
   content = new MatrixContent(src.content);
@@ -57 +57 @@
 }
 
-Matrix::Matrix(const MatrixContent &src)
+RealSpaceMatrix::RealSpaceMatrix(const MatrixContent &src)
 {
   content = new MatrixContent(src);
@@ -63 +63 @@
 }
 
-Matrix::Matrix(MatrixContent* _content)
+RealSpaceMatrix::RealSpaceMatrix(MatrixContent* _content)
 {
   content = new MatrixContent(_content);
@@ -69 +69 @@
 }
 
-Matrix::~Matrix()
+RealSpaceMatrix::~RealSpaceMatrix()
 {
   // delete all views
@@ -82 +82 @@
 }
 
-void Matrix::createViews(){
+void RealSpaceMatrix::createViews(){
   // create row views
   for(int i=NDIM;i--;){
@@ -98 +98 @@
 }
 
-void Matrix::setIdentity(){
+void RealSpaceMatrix::setIdentity(){
   content->setIdentity();
 }
 
-void Matrix::setZero(){
+void RealSpaceMatrix::setZero(){
   content->setZero();
 }
 
-void Matrix::setRotation(const double x, const double y, const double z)
+void RealSpaceMatrix::setRotation(const double x, const double y, const double z)
 {
   set(0,0, cos(y)*cos(z));
@@ -119 +119 @@
 }
 
-Matrix &Matrix::operator=(const Matrix &src)
+RealSpaceMatrix &RealSpaceMatrix::operator=(const RealSpaceMatrix &src)
 {
   // MatrixContent checks for self-assignment
@@ -126 +126 @@
 }
 
-const Matrix &Matrix::operator+=(const Matrix &rhs)
+const RealSpaceMatrix &RealSpaceMatrix::operator+=(const RealSpaceMatrix &rhs)
 {
   *content += *(rhs.content);
@@ -132 +132 @@
 }
 
-const Matrix &Matrix::operator-=(const Matrix &rhs)
+const RealSpaceMatrix &RealSpaceMatrix::operator-=(const RealSpaceMatrix &rhs)
 {
   *content -= *(rhs.content);
@@ -138 +138 @@
 }
 
-const Matrix &Matrix::operator*=(const Matrix &rhs)
+const RealSpaceMatrix &RealSpaceMatrix::operator*=(const RealSpaceMatrix &rhs)
 {
   (*content) *= (*rhs.content);
@@ -144 +144 @@
 }
 
-const Matrix Matrix::operator+(const Matrix &rhs) const
-{
-  Matrix tmp = *this;
+const RealSpaceMatrix RealSpaceMatrix::operator+(const RealSpaceMatrix &rhs) const
+{
+  RealSpaceMatrix tmp = *this;
   tmp+=rhs;
   return tmp;
 }
 
-const Matrix Matrix::operator-(const Matrix &rhs) const
-{
-  Matrix tmp = *this;
+const RealSpaceMatrix RealSpaceMatrix::operator-(const RealSpaceMatrix &rhs) const
+{
+  RealSpaceMatrix tmp = *this;
   tmp-=rhs;
   return tmp;
 }
 
-const Matrix Matrix::operator*(const Matrix &rhs) const
-{
-  Matrix tmp(content);
+const RealSpaceMatrix RealSpaceMatrix::operator*(const RealSpaceMatrix &rhs) const
+{
+  RealSpaceMatrix tmp(content);
   tmp *= rhs;
   return tmp;
 }
 
-double &Matrix::at(size_t i, size_t j)
+double &RealSpaceMatrix::at(size_t i, size_t j)
 {
   return content->at(i,j);
 }
 
-const double Matrix::at(size_t i, size_t j) const
+const double RealSpaceMatrix::at(size_t i, size_t j) const
 {
   return content->at(i,j);
 }
 
-Vector &Matrix::row(size_t i)
+Vector &RealSpaceMatrix::row(size_t i)
 {
   ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
@@ -181 +181 @@
 }
 
-const Vector &Matrix::row(size_t i) const
+const Vector &RealSpaceMatrix::row(size_t i) const
 {
   ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
@@ -187 +187 @@
 }
 
-Vector &Matrix::column(size_t i)
+Vector &RealSpaceMatrix::column(size_t i)
 {
   ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
@@ -193 +193 @@
 }
 
-const Vector &Matrix::column(size_t i) const
+const Vector &RealSpaceMatrix::column(size_t i) const
 {
   ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
@@ -199 +199 @@
 }
 
-Vector &Matrix::diagonal()
+Vector &RealSpaceMatrix::diagonal()
 {
   return *diagonal_ptr;
 }
 
-const Vector &Matrix::diagonal() const
+const Vector &RealSpaceMatrix::diagonal() const
 {
   return *diagonal_ptr;
 }
 
-void Matrix::set(size_t i, size_t j, const double value)
+void RealSpaceMatrix::set(size_t i, size_t j, const double value)
 {
   content->set(i,j, value);
 }
 
-double Matrix::determinant() const{
+double RealSpaceMatrix::determinant() const{
   return at(0,0)*at(1,1)*at(2,2)
        + at(0,1)*at(1,2)*at(2,0)
@@ -224 +224 @@
 
 
-Matrix Matrix::invert() const{
+RealSpaceMatrix RealSpaceMatrix::invert() const{
   double det = determinant();
   if(fabs(det)<MYEPSILON){
@@ -231 +231 @@
 
   double detReci = 1./det;
-  Matrix res;
+  RealSpaceMatrix res;
   res.set(0,0,  detReci*RDET2(at(1,1),at(2,1),at(1,2),at(2,2)));    // A_11
   res.set(1,0, -detReci*RDET2(at(1,0),at(2,0),at(1,2),at(2,2)));    // A_21
@@ -244 +244 @@
 }
 
-Matrix Matrix::transpose() const
+RealSpaceMatrix RealSpaceMatrix::transpose() const
 {
   std::cout << "const Matrix::transpose()." << std::endl;
-  Matrix res = Matrix(const_cast<const MatrixContent *>(content)->transpose());
+  RealSpaceMatrix res = RealSpaceMatrix(const_cast<const MatrixContent *>(content)->transpose());
   return res;
 }
 
-Matrix &Matrix::transpose()
+RealSpaceMatrix &RealSpaceMatrix::transpose()
 {
   std::cout << "Matrix::transpose()." << std::endl;
@@ -258 +258 @@
 }
 
-Vector Matrix::transformToEigenbasis()
+Vector RealSpaceMatrix::transformToEigenbasis()
 {
   gsl_vector *eval = content->transformToEigenbasis();
@@ -266 +266 @@
 }
 
-const Matrix &Matrix::operator*=(const double factor)
+const RealSpaceMatrix &RealSpaceMatrix::operator*=(const double factor)
     {
   *content *= factor;
@@ -272 +272 @@
 }
 
-const Matrix operator*(const double factor,const Matrix& mat)
-{
-  Matrix tmp = mat;
+const RealSpaceMatrix operator*(const double factor,const RealSpaceMatrix& mat)
+{
+  RealSpaceMatrix tmp = mat;
   return tmp *= factor;
 }
 
-const Matrix operator*(const Matrix &mat,const double factor)
+const RealSpaceMatrix operator*(const RealSpaceMatrix &mat,const double factor)
 {
   return factor*mat;
 }
 
-bool Matrix::operator==(const Matrix &rhs) const
+bool RealSpaceMatrix::operator==(const RealSpaceMatrix &rhs) const
 {
   return (*content == *(rhs.content));
@@ -292 +292 @@
  * \return allocated NDIM*NDIM array with the symmetric matrix
  */
-Matrix ReturnFullMatrixforSymmetric(const double * const symm)
-{
-  Matrix matrix;
+RealSpaceMatrix ReturnFullMatrixforSymmetric(const double * const symm)
+{
+  RealSpaceMatrix matrix;
   matrix.set(0,0, symm[0]);
   matrix.set(1,0, symm[1]);
@@ -307 +307 @@
 };
 
-ostream &operator<<(ostream &ost,const Matrix &mat)
+ostream &operator<<(ostream &ost,const RealSpaceMatrix &mat)
 {
   for(int i = 0;i<NDIM;++i){
@@ -320 +320 @@
 }
 
-Vector operator*(const Matrix &mat,const Vector &vec)
+Vector operator*(const RealSpaceMatrix &mat,const Vector &vec)
 {
   return (*mat.content) * vec;
 }
 
-Vector &operator*=(Vector& lhs,const Matrix &mat)
+Vector &operator*=(Vector& lhs,const RealSpaceMatrix &mat)
 {
   lhs = mat*lhs;