Changeset c94eeb for src/ellipsoid.cpp

Timestamp:

Jun 25, 2010, 3:27:35 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:

33d774

Parents:

325390

Message:

Replaced several double* that were used as Matrixes with actuall matrix objects

File:

• src/ellipsoid.cpp (modified) (4 diffs)

src/ellipsoid.cpp

@@ -21 +21 @@
 #include "tesselation.hpp"
 #include "vector.hpp"
+#include "Matrix.hpp"
 #include "verbose.hpp"
 
@@ -34 +35 @@
   Vector helper, RefPoint;
   double distance = -1.;
-  double Matrix[NDIM*NDIM];
+  Matrix Matrix;
   double InverseLength[3];
   double psi,theta,phi; // euler angles in ZX'Z'' convention
@@ -51 +52 @@
   theta = EllipsoidAngle[1];
   phi = EllipsoidAngle[2];
-  Matrix[0] = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
-  Matrix[1] = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
-  Matrix[2] = sin(psi)*sin(theta);
-  Matrix[3] = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
-  Matrix[4] = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
-  Matrix[5] = -cos(psi)*sin(theta);
-  Matrix[6] = sin(theta)*sin(phi);
-  Matrix[7] = sin(theta)*cos(phi);
-  Matrix[8] = cos(theta);
+  Matrix.at(0,0) = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
+  Matrix.at(1,0) = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
+  Matrix.at(2,0) = sin(psi)*sin(theta);
+  Matrix.at(0,1) = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
+  Matrix.at(1,1) = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
+  Matrix.at(2,1) = -cos(psi)*sin(theta);
+  Matrix.at(0,2) = sin(theta)*sin(phi);
+  Matrix.at(1,2) = sin(theta)*cos(phi);
+  Matrix.at(2,2) = cos(theta);
   helper.MatrixMultiplication(Matrix);
   helper.ScaleAll(InverseLength);
@@ -73 +74 @@
   phi = -EllipsoidAngle[2];
   helper.ScaleAll(EllipsoidLength);
-  Matrix[0] = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
-  Matrix[1] = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
-  Matrix[2] = sin(psi)*sin(theta);
-  Matrix[3] = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
-  Matrix[4] = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
-  Matrix[5] = -cos(psi)*sin(theta);
-  Matrix[6] = sin(theta)*sin(phi);
-  Matrix[7] = sin(theta)*cos(phi);
-  Matrix[8] = cos(theta);
+  Matrix.at(0,0) = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
+  Matrix.at(1,0) = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
+  Matrix.at(2,0) = sin(psi)*sin(theta);
+  Matrix.at(0,1) = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
+  Matrix.at(1,1) = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
+  Matrix.at(2,1) = -cos(psi)*sin(theta);
+  Matrix.at(0,2) = sin(theta)*sin(phi);
+  Matrix.at(1,2) = sin(theta)*cos(phi);
+  Matrix.at(2,2) = cos(theta);
   helper.MatrixMultiplication(Matrix);
   //Log() << Verbose(4) << "Intersection is at " << helper << "." << endl;