Changeset b81f1c for src/boundary.cpp
- Timestamp:
- Apr 6, 2011, 1:50:41 PM (14 years ago)
- 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)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/boundary.cpp
r819cbe rb81f1c 1044 1044 } 1045 1045 1046 /** Sets given 3x3 matrix to a random rotation matrix. 1047 * 1048 * @param a matrix to set 1049 */ 1050 inline 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 1046 1073 /** Fills the empty space of the simulation box with water. 1047 1074 * \param *filler molecule which the box is to be filled with … … 1131 1158 // ... and rotation matrix 1132 1159 if (DoRandomRotation) 1133 Rotations.setRandomRotation();1160 setRandomRotation(Rotations); 1134 1161 else 1135 1162 Rotations.setIdentity(); … … 1191 1218 // otherwise translate and randomize to final position 1192 1219 if (DoRandomRotation) 1193 Rotations.setRandomRotation();1220 setRandomRotation(Rotations); 1194 1221 else 1195 1222 Rotations.setIdentity();
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