Changeset b81f1c for src/boundary.cpp


Ignore:
Timestamp:
Apr 6, 2011, 1:50:41 PM (14 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:
8766e72
Parents:
819cbe
git-author:
Frederik Heber <heber@…> (04/01/11 15:14:39)
git-committer:
Frederik Heber <heber@…> (04/06/11 13:50:41)
Message:

Removed libMolecuilderRandomNumbers from LinearAlgebra.

  • added RealSpaceMatrix::setRotation() that accepts phi[NDIM].
  • moved RealSpaceMatrix::setRandomRotation() to boundary.cpp where it is solely used.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/boundary.cpp

    r819cbe rb81f1c  
    10441044}
    10451045
     1046/** Sets given 3x3 matrix to a random rotation matrix.
     1047 *
     1048 * @param a matrix to set
     1049 */
     1050inline void setRandomRotation(RealSpaceMatrix &a)
     1051{
     1052  double phi[NDIM];
     1053  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
     1054  const double rng_min = random.min();
     1055  const double rng_max = random.max();
     1056
     1057  for (int i=0;i<NDIM;i++) {
     1058    phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
     1059    std::cout << "Random angle is " << phi[i] << std::endl;
     1060  }
     1061
     1062  a.set(0,0,  cos(phi[0])            *cos(phi[2]) + (sin(phi[0])*sin(phi[1])*sin(phi[2])));
     1063  a.set(0,1,  sin(phi[0])            *cos(phi[2]) - (cos(phi[0])*sin(phi[1])*sin(phi[2])));
     1064  a.set(0,2,              cos(phi[1])*sin(phi[2])                                        );
     1065  a.set(1,0, -sin(phi[0])*cos(phi[1])                                                    );
     1066  a.set(1,1,  cos(phi[0])*cos(phi[1])                                                    );
     1067  a.set(1,2,              sin(phi[1])                                                    );
     1068  a.set(2,0, -cos(phi[0])            *sin(phi[2]) + (sin(phi[0])*sin(phi[1])*cos(phi[2])));
     1069  a.set(2,1, -sin(phi[0])            *sin(phi[2]) - (cos(phi[0])*sin(phi[1])*cos(phi[2])));
     1070  a.set(2,2,              cos(phi[1])*cos(phi[2])                                        );
     1071}
     1072
    10461073/** Fills the empty space of the simulation box with water.
    10471074 * \param *filler molecule which the box is to be filled with
     
    11311158        // ... and rotation matrix
    11321159        if (DoRandomRotation)
    1133           Rotations.setRandomRotation();
     1160          setRandomRotation(Rotations);
    11341161        else
    11351162          Rotations.setIdentity();
     
    11911218    // otherwise translate and randomize to final position
    11921219    if (DoRandomRotation)
    1193       Rotations.setRandomRotation();
     1220      setRandomRotation(Rotations);
    11941221    else
    11951222      Rotations.setIdentity();
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