Changeset 31fb1d for src/LinearAlgebra/Matrix.cpp

Timestamp:

Aug 11, 2010, 2:58:43 PM (15 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:

2b7d1b

Parents:

03c902

Message:

(un)select-atoms-inside-cuboid: cuboid may be rotated.

• Matrix::rotate() sets contents to arbitrary rotation matrix.
• BUGFIX: Matrix::transpose() was working only for symmetric matrices.
• TEST: unit test cases for rotation() and transpose().
• new options "angle-x", "angle-y", "angle-z"
• (un)select-atoms-inside-cuboid: have these as optional arguments.

File:

• src/LinearAlgebra/Matrix.cpp (modified) (3 diffs)

src/LinearAlgebra/Matrix.cpp

@@ -115 +115 @@
 }
 
+void Matrix::rotation(const double x, const double y, const double z)
+{
+  set(0,0, cos(y)*cos(z));
+  set(0,1, cos(z)*sin(x)*sin(y) - cos(x)*sin(z));
+  set(0,2, cos(x)*cos(z)*sin(y) + sin(x) * sin(z));
+  set(1,0, cos(y)*sin(z));
+  set(1,1, cos(x)*cos(z) + sin(x)*sin(y)*sin(z));
+  set(1,2, -cos(z)*sin(x) + cos(x)*sin(y)*sin(z));
+  set(2,0, -sin(y));
+  set(2,1, cos(y)*sin(x));
+  set(2,2, cos(x)*cos(y));
+}
+
 Matrix &Matrix::operator=(const Matrix &src){
   if(&src!=this){
@@ -220 +233 @@
 
 
-void Matrix::transpose()
+Matrix &Matrix::transpose()
 {
   double tmp;
@@ -226 +239 @@
     for (int j=i+1;j<NDIM;j++) {
       tmp = at(j,i);
+      at(j,i) = at(i,j);
       at(i,j) = tmp;
-      at(j,i) = tmp;
-    }
+    }
+  return *this;
 }