Changeset 9e2737

Timestamp:

Sep 26, 2012, 5:24:33 PM (13 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:

f4a863

Parents:

6f0507e

git-author:

Gregor Bollerhey <bollerhe@…> (06/22/12 14:46:24)

git-committer:

Frederik Heber <heber@…> (09/26/12 17:24:33)

Message:

Implemented getHomogenousPointsInVolume.

Incoming N is rounded to the next possible value to generate evenly
spaced points in z- and r- direction. Since the ring-size changes for
every r-segment, points in zXr-direction are NOT evenly spaced.

Corrected getHomogenousPointsOnSurface and changed nomenclature for dnz,
because it is misleading in this context.

File:

• src/Shapes/BaseShapes.cpp (modified) (3 diffs)

src/Shapes/BaseShapes.cpp

@@ -98 +98 @@
 
 std::vector<Vector> Cylinder_impl::getHomogeneousPointsOnSurface(const size_t N) const {
-    const double dnz = sqrt(N/M_PI);
-    const int nu = round(N/dnz);
-    const int nz = round(dnz);
+    const double nz_float = sqrt(N/M_PI);
+    const int nu = round(N/nz_float);
+    const int nz = round(nz_float);
 
     const double dphi = 2.0*M_PI/nu;
@@ -108 +108 @@
     
     for(int useg=0; useg<nu; useg++)
-        for(int zseg=0; zseg<nu; zseg++)
+        for(int zseg=0; zseg<nz; zseg++)
             result.push_back(Vector(cos(useg*dphi), sin(useg*dphi), zseg*dz-1.0));
 
@@ -115 +115 @@
 
 std::vector<Vector> Cylinder_impl::getHomogeneousPointsInVolume(const size_t N) const {
-    // TODO
-    ASSERT(0, "Cylinder_impl::getHomogeneousPointsInVolume - not implemented.");
+    const double nz_float = pow(N/(2.0*M_PI), 1.0/3.0);
+    const int nu = round(nz_float*M_PI);
+    const int nr = round(nz_float*0.5);
+    const int nz = round(nz_float);
+    
+    const double dphi = 2.0*M_PI/nu;
+    const double dz = 2.0/nz;
+    const double dr = 1.0/nr;
+
+    std::vector<Vector> result;
+    
+    for(int useg=0; useg<nu; useg++)
+        for(int zseg=0; zseg<nz; zseg++)
+            for(int rseg=0; rseg<nr; rseg++)
+            {
+                const double r = rseg*dr;
+                result.push_back(Vector(r*cos(useg*dphi), r*sin(useg*dphi), zseg*dz-1.0));
+            }
+
+    return result;
 }