Changeset 273382 for src/SingleVector.cpp

Timestamp:

Apr 13, 2010, 1:22:42 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:

1bd79e

Parents:

72e7fa

Message:

Prepared interface of Vector Class for transition to VectorComposites

File:

• src/SingleVector.cpp (modified) (8 diffs)

src/SingleVector.cpp

@@ -119 +119 @@
         TranslationVector.MatrixMultiplication(matrix);
         // add onto the original vector to compare with
-        Shiftedy.CopyVector(y);
-        Shiftedy.AddVector(&TranslationVector);
+        Shiftedy = y + TranslationVector;
         // get distance and compare with minimum so far
         tmp = Distance(Shiftedy);
@@ -157 +156 @@
         TranslationVector.MatrixMultiplication(matrix);
         // add onto the original vector to compare with
-        Shiftedy.CopyVector(y);
-        Shiftedy.AddVector(&TranslationVector);
+        Shiftedy = y + TranslationVector;
         // get distance and compare with minimum so far
         tmp = DistanceSquared(Shiftedy);
@@ -180 +178 @@
 //  Output(out);
 //  Log() << Verbose(0) << endl;
-  TestVector.CopyVector(this);
+  TestVector = *this;
   TestVector.InverseMatrixMultiplication(matrix);
   for(int i=NDIM;i--;) { // correct periodically
@@ -190 +188 @@
   }
   TestVector.MatrixMultiplication(matrix);
-  CopyVector(&TestVector);
+  CopyVector(TestVector);
 //  Log() << Verbose(2) << "New corrected vector is: ";
 //  Output(out);
@@ -250 +248 @@
 
   // first create part that is orthonormal to PlaneNormal with withdraw
-  temp = *this - PlaneOffset;
+  temp = (*this )- PlaneOffset;
   temp.MakeNormalTo(PlaneNormal);
   temp.Scale(-1.);
   // then add connecting vector from plane to point
-  temp += *this-PlaneOffset;
-  double sign = temp.ScalarProduct(&PlaneNormal);
+  temp += (*this)-PlaneOffset;
+  double sign = temp.ScalarProduct(PlaneNormal);
   if (fabs(sign) > MYEPSILON)
     sign /= fabs(sign);
@@ -271 +269 @@
   Vector helper = y;
   helper.Scale(-(ScalarProduct(y)));
-  AddVector(&helper);
+  AddVector(helper);
 };
 
@@ -556 +554 @@
 {
   bool result = false;
-  double factor = y1.ScalarProduct(this)/y1.NormSquared();
+  double factor = y1.ScalarProduct(*this)/y1.NormSquared();
   Vector x1;
-  x1.CopyVector(&y1);
-  x1.Scale(factor);
-  SubtractVector(&x1);
+  x1 = factor * y1;
+  SubtractVector(x1);
   for (int i=NDIM;i--;)
     result = result || (fabs(x[i]) > MYEPSILON);
@@ -618 +615 @@
 bool SingleVector::IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const
 {
-  Vector a;
-  a.CopyVector(this);
-  a.SubtractVector(&offset);
+  Vector a = (*this) - offset;
   a.InverseMatrixMultiplication(parallelepiped);
   bool isInside = true;