Changeset a5028f for src/ellipsoid.cpp

Timestamp:

Feb 3, 2011, 9:59:58 AM (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, Candidate_v1.7.0, 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:

5817ef

Parents:

63839f

git-author:

Frederik Heber <heber@…> (01/07/11 15:38:52)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:59:58)

Message:

RandomNumberGeneratorFactory is now used instead of rand() throughout the code.

• FillVoidWithMolecule(): this is not sensible for all distributions. Maybe so, for now this is just to test the dipole angular correlation implementation. Here, one should rather hard-code one.

File:

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

src/ellipsoid.cpp

@@ -36 +36 @@
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "CodePatterns/Verbose.hpp"
+
+#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
+#include "RandomNumbers/RandomNumberGenerator.hpp"
 
 /** Determines squared distance for a given point \a x to surface of ellipsoid.
@@ -258 +261 @@
   }
 
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
+  // check that random number generator's bounds are ok
+  ASSERT(random.min() == 0,
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's min "
+      +toString(random.min())+" is not 0!");
+  ASSERT(random.max() >= LC->N[0],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[0])
+      +" for axis 0!");
+  ASSERT(random.max() >= LC->N[1],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[1])
+      +" for axis 1!");
+  ASSERT(random.max() >= LC->N[2],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[2])
+      +" for axis 2!");
+
   do {
     for(int i=0;i<NDIM;i++) // pick three random indices
-      LC->n[i] = (rand() % LC->N[i]);
+      LC->n[i] = ((int)random() % LC->N[i]);
     DoLog(2) && (Log() << Verbose(2) << "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " ... ");
     // get random cell
@@ -293 +314 @@
     PickedAtomNrs.clear();
     do {
-      index = (rand() % PointsLeft);
+      index = (((int)random()) % PointsLeft);
       current = PickedAtomNrs.find(index);  // not present?
       if (current == PickedAtomNrs.end()) {
@@ -358 +379 @@
   }
 
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
+  const double rng_min = random.min();
+  const double rng_max = random.max();
   if (List != NULL)
     for (PointMap::iterator Runner = List->begin(); Runner != List->end(); Runner++) {
       threshold = 1. - (double)(PointsToPick - PointsPicked)/(double)PointsLeft;
-      value = (double)rand()/(double)RAND_MAX;
+      value = (double)random()/(double)(rng_max-rng_min);
       //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
       if (value > threshold) {