Changeset a679d1 for src/ellipsoid.cpp


Ignore:
Timestamp:
Jun 26, 2010, 12:35:18 PM (16 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
4d206f
Parents:
436f04
Message:

Replaced Matrix access with direct access at several places

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/ellipsoid.cpp

    r436f04 ra679d1  
    5252  theta = EllipsoidAngle[1];
    5353  phi = EllipsoidAngle[2];
    54   Matrix.at(0,0) = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
    55   Matrix.at(1,0) = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
    56   Matrix.at(2,0) = sin(psi)*sin(theta);
    57   Matrix.at(0,1) = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
    58   Matrix.at(1,1) = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
    59   Matrix.at(2,1) = -cos(psi)*sin(theta);
    60   Matrix.at(0,2) = sin(theta)*sin(phi);
    61   Matrix.at(1,2) = sin(theta)*cos(phi);
    62   Matrix.at(2,2) = cos(theta);
     54  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
     55  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
     56  Matrix.set(2,0, sin(psi)*sin(theta));
     57  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
     58  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
     59  Matrix.set(2,1, -cos(psi)*sin(theta));
     60  Matrix.set(0,2, sin(theta)*sin(phi));
     61  Matrix.set(1,2, sin(theta)*cos(phi));
     62  Matrix.set(2,2, cos(theta));
    6363  helper.MatrixMultiplication(Matrix);
    6464  helper.ScaleAll(InverseLength);
    … …  
    7474  phi = -EllipsoidAngle[2];
    7575  helper.ScaleAll(EllipsoidLength);
    76   Matrix.at(0,0) = cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi);
    77   Matrix.at(1,0) = -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi);
    78   Matrix.at(2,0) = sin(psi)*sin(theta);
    79   Matrix.at(0,1) = sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi);
    80   Matrix.at(1,1) = cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi);
    81   Matrix.at(2,1) = -cos(psi)*sin(theta);
    82   Matrix.at(0,2) = sin(theta)*sin(phi);
    83   Matrix.at(1,2) = sin(theta)*cos(phi);
    84   Matrix.at(2,2) = cos(theta);
     76  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
     77  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
     78  Matrix.set(2,0, sin(psi)*sin(theta));
     79  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
     80  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
     81  Matrix.set(2,1, -cos(psi)*sin(theta));
     82  Matrix.set(0,2, sin(theta)*sin(phi));
     83  Matrix.set(1,2, sin(theta)*cos(phi));
     84  Matrix.set(2,2, cos(theta));
    8585  helper.MatrixMultiplication(Matrix);
    8686  //Log() << Verbose(4) << "Intersection is at " << helper << "." << endl;
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