Changeset 3bc926 for src/LinearAlgebra/gslmatrix.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:

cca9ef

Parents:

9eb7580

git-author:

Frederik Heber <heber@…> (11/15/10 12:36:18)

git-committer:

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

Message:

Extended MatrixContent class.

• MatrixContent formerly has been just a structure to contain the gsl_matrix due to forward declaration reasons.
• now MatrixContent is a true wrapper to gsl_matrix, i.e. all functionality that is now specific to 3 dimensions has been shifted from Matrix over to MatrixContent.

File:

• src/LinearAlgebra/gslmatrix.cpp (modified) (11 diffs)

src/LinearAlgebra/gslmatrix.cpp ¶

@@ -27 +27 @@
 
 #include <cassert>
+#include <iostream>
 #include <gsl/gsl_linalg.h>
+#include <gsl/gsl_blas.h>
+#include <gsl/gsl_eigen.h>
+#include <gsl/gsl_matrix.h>
+#include <gsl/gsl_vector.h>
 
 /** Constructor of class GSLMatrix.
@@ -46 +51 @@
   matrix = gsl_matrix_alloc(rows, columns);
   gsl_matrix_memcpy (matrix, src->matrix);
+};
+
+/** Copy constructor of class GSLMatrix.
+ * We take over pointer to gsl_matrix and set the parameter pointer to NULL
+ * afterwards.
+ * \param m row count
+ * \param n column count
+ * \param *&src source gsl_matrix
+ */
+GSLMatrix::GSLMatrix(size_t m, size_t n, gsl_matrix *&src) :
+    rows(m),
+    columns(n)
+{
+  matrix = src;
+  src = NULL;
 };
 
@@ -90 +110 @@
  * \return (m,n)-th element of matrix
  */
-double GSLMatrix::Get(size_t m, size_t n)
+double GSLMatrix::Get(size_t m, size_t n) const
 {
   return gsl_matrix_get (matrix, m, n);
@@ -121 +141 @@
  * \return const pointer to \a m-th element
  */
-const double *GSLMatrix::const_Pointer(size_t m, size_t n)
+const double *GSLMatrix::const_Pointer(size_t m, size_t n) const
 {
   return gsl_matrix_const_ptr (matrix, m, n);
 };
+
+/** Returns the number of rows of the matrix.
+ * \return number of rows
+ */
+size_t GSLMatrix::getRowCount() const
+{
+  return rows;
+}
+
+/** Returns the number of columns of the matrix.
+ * \return number of columns
+ */
+size_t GSLMatrix::getColumnCount() const
+{
+  return columns;
+}
 
 /* ========================== Initializing =============================== */
@@ -204 +240 @@
  * \return true - is null, false - else
  */
-bool GSLMatrix::IsNull()
+bool GSLMatrix::IsNull() const
 {
   return gsl_matrix_isnull (matrix);
@@ -212 +248 @@
  * \return true - is positive, false - else
  */
-bool GSLMatrix::IsPositive()
+bool GSLMatrix::IsPositive() const
 {
   return gsl_matrix_ispos (matrix);
@@ -220 +256 @@
  * \return true - is negative, false - else
  */
-bool GSLMatrix::IsNegative()
+bool GSLMatrix::IsNegative() const
 {
   return gsl_matrix_isneg (matrix);
@@ -228 +264 @@
  * \return true - is non-negative, false - else
  */
-bool GSLMatrix::IsNonNegative()
+bool GSLMatrix::IsNonNegative() const
 {
   return gsl_matrix_isnonneg (matrix);
@@ -237 +273 @@
  * \return true - matrix is positive-definite, false - else
  */
-bool GSLMatrix::IsPositiveDefinite()
+bool GSLMatrix::IsPositiveDefinite() const
 {
   if (rows != columns)  // only possible for square matrices.
@@ -249 +285 @@
  * if matrix is square, uses LU decomposition.
  */
-double GSLMatrix::Determinant()
+double GSLMatrix::Determinant() const
 {
   int signum = 0;
@@ -259 +295 @@
 };
 
+
+/* ============================ Properties ============================== */
+
+const GSLMatrix &GSLMatrix::operator+=(const GSLMatrix &rhs)
+{
+  gsl_matrix_add(matrix, rhs.matrix);
+  return *this;
+}
+
+const GSLMatrix &GSLMatrix::operator-=(const GSLMatrix &rhs)
+{
+  gsl_matrix_sub(matrix, rhs.matrix);
+  return *this;
+}
+
+const GSLMatrix &GSLMatrix::operator*=(const GSLMatrix &rhs)
+{
+  (*this) = (*this)*rhs;
+  return *this;
+}
+
+const GSLMatrix GSLMatrix::operator+(const GSLMatrix &rhs) const
+{
+  GSLMatrix tmp = *this;
+  tmp+=rhs;
+  return tmp;
+}
+
+const GSLMatrix GSLMatrix::operator-(const GSLMatrix &rhs) const
+{
+  GSLMatrix tmp = *this;
+  tmp-=rhs;
+  return tmp;
+}
+
+const GSLMatrix GSLMatrix::operator*(const GSLMatrix &rhs) const
+{
+  gsl_matrix *res = gsl_matrix_alloc(rhs.rows, rhs.columns);
+  gsl_blas_dgemm(CblasNoTrans, CblasNoTrans, 1.0, matrix, rhs.matrix, 0.0, res);
+  return GSLMatrix(rhs.rows, rhs.columns, res);
+}
+
+/** Print matrix in a matlab style manner.
+ * \param &ost reference to output stream
+ * \param &mat reference to matrix to print
+ * \return reference to obtained output stream for concatenation
+ */
+ostream &operator<<(ostream &ost,const GSLMatrix &mat)
+{
+  ost << "[";
+  for(size_t i = 0;i<mat.rows;++i){
+    for(size_t j = 0; j<mat.columns;++j){
+      ost << mat.Get(i,j);
+      if(j!=mat.columns-1)
+        ost << " ";
+    }
+    if(i!=mat.rows-1)
+      ost << "; ";
+  }
+  ost << "]";
+  return ost;
+}
+