Changeset 66f712 for src/Shapes

Timestamp:

Nov 16, 2012, 11:10:57 AM (12 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:

713a43

Parents:

b3b228

git-author:

Michael Ankele <ankele@…> (10/30/12 12:48:51)

git-committer:

Frederik Heber <heber@…> (11/16/12 11:10:57)

Message:

FIX: Cylinder_impl::getNormal()/isOnSurface() now respect points on top and bottom

File:

• src/Shapes/BaseShapes.cpp (modified) (4 diffs)

src/Shapes/BaseShapes.cpp

@@ -61 +61 @@
 
 bool Cylinder_impl::isOnSurface(const Vector &point) const {
-  return fabs(Vector(point[0], point[1], 0.0).NormSquared()-1.0)<MYEPSILON &&
-      (point[2] > -1.0-MYEPSILON) && (point[2] < 1.0+MYEPSILON);
+  // on the side?
+  if (fabs(Vector(point[0], point[1], 0.0).NormSquared()-1.0)<MYEPSILON &&
+      (point[2] > -1.0-MYEPSILON) && (point[2] < 1.0+MYEPSILON))
+    return true;
+  // on top/bottom?
+  if ((Vector(point[0], point[1], 0.0).NormSquared()< 1.0 + MYEPSILON) &&
+      ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2]+1)<MYEPSILON)))
+      return true;
+  return false;
 
 }
@@ -71 +78 @@
   }
 
-  if ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2])<MYEPSILON))
-      return Vector(0.0, 0.0, point[2]);
+  Vector n = Vector(0, 0, 0);
+  if ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2]+1)<MYEPSILON))
+      n += Vector(0.0, 0.0, point[2]);
   else
-    return Vector(point[0], point[1], 0.0);
+    n += Vector(point[0], point[1], 0.0);
+  n.Normalize();
+  return n;
 }
 
@@ -109 +119 @@
     std::vector<double> solutions;
 
-    // Common routine to solve quadratic quations, anywhere?
+    // Common routine to solve quadratic equations, anywhere?
     const double neg_p_half = -B/(2.0*A);
     const double q = C/A;
@@ -168 +178 @@
     
     for(int useg=0; useg<nu; useg++)
-        for(int zseg=0; zseg<nz; zseg++)
+        for(int zseg=0; zseg<=nz; zseg++)
             result.push_back(Vector(cos(useg*dphi), sin(useg*dphi), zseg*dz-1.0));