Changeset 325390 for src/vector.cpp

Timestamp:

Jun 25, 2010, 1:44:07 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:

c94eeb

Parents:

923b6c

git-author:

Tillmann Crueger <crueger@…> (06/25/10 10:52:58)

git-committer:

Tillmann Crueger <crueger@…> (06/25/10 13:44:07)

Message:

Started work on basic matrix class to be used with Vector class

File:

• src/vector.cpp (modified) (6 diffs)

src/vector.cpp

@@ -8 +8 @@
 
 #include "vector.hpp"
+#include "Matrix.hpp"
 #include "verbose.hpp"
 #include "World.hpp"
 #include "Helpers/Assert.hpp"
 #include "Helpers/fast_functions.hpp"
+#include "Exceptions/MathException.hpp"
 
 #include <iostream>
@@ -48 +50 @@
   gsl_vector_set(content,2,x3);
 };
+
+Vector::Vector(gsl_vector *_content) :
+  content(_content)
+{}
 
 /**
@@ -458 +464 @@
 };
 
+Vector &Vector::operator*=(const Matrix &mat){
+  (*this) = mat*(*this);
+  return *this;
+}
+
+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);
+}
+
+
 /** Factors given vector \a a times \a m.
  * \param a vector
@@ -548 +566 @@
 void Vector::MatrixMultiplication(const double * const M)
 {
-  Vector tmp;
-  // do the matrix multiplication
-  for(int i=NDIM;i--;)
-    tmp[i] = M[i]*at(0)+M[i+3]*at(1)+M[i+6]*at(2);
-
-  (*this) = tmp;
+  (*this) *= Matrix(M);
 };
 
@@ -561 +574 @@
 bool Vector::InverseMatrixMultiplication(const double * const A)
 {
+  /*
   double B[NDIM*NDIM];
   double detA = RDET3(A);
@@ -582 +596 @@
     return true;
   } else {
+    return false;
+  }
+  */
+  Matrix mat = Matrix(A);
+  try{
+    (*this) *= mat.invert();
+    return true;
+  }
+  catch(MathException &excpt){
     return false;
   }