Changeset 1f1f80 for src/Jobs/Grid/SamplingGrid.cpp

Timestamp:

Feb 15, 2013, 5:09:58 PM (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:

ef918c

Parents:

313f83

git-author:

Frederik Heber <heber@…> (02/05/13 23:26:44)

git-committer:

Frederik Heber <heber@…> (02/15/13 17:09:58)

Message:

FIX: SamplingGrid::get..GridPoint() checks for begin, end bounds.

• this fixes instabilities when we look for value at 0 but begi is at 0.1.

File:

• src/Jobs/Grid/SamplingGrid.cpp (modified) (2 diffs)

src/Jobs/Grid/SamplingGrid.cpp

@@ -266 +266 @@
 {
   const double length = end[axis] - begin[axis];
-  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0)) {
-    return 0.;
-  } else {
-    const double offset = value - begin[axis];
-    // modify value a little if value actually has been on a grid point but
-    // perturbed by numerical rounding: here up, as we always go lower
-    const double factor =
-        floor((double)getGridPointsPerAxis()*(offset/length)
-            +std::numeric_limits<double>::epsilon()*1.e4);
-    return factor*(length/(double)getGridPointsPerAxis());
-  }
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return begin[axis];
+  if (value > end[axis])
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < 0)
+    return begin[axis];
+  // modify value a little if value actually has been on a grid point but
+  // perturbed by numerical rounding: here up, as we always go lower
+  const double factor =
+      floor((double)getGridPointsPerAxis()*(offset/length)
+          +std::numeric_limits<double>::epsilon()*1.e4);
+  return factor*(length/(double)getGridPointsPerAxis());
 }
 
@@ -283 +285 @@
 {
   const double length = end[axis] - begin[axis];
-  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0)) {
-    return 0.;
-  } else {
-    const double offset = value - begin[axis];
-    // modify value a little if value actually has been on a grid point but
-    // perturbed by numerical rounding: here down, as we always go higher
-    const double factor =
-        ceil((double)getGridPointsPerAxis()*(offset/length)
-            -std::numeric_limits<double>::epsilon()*1.e4);
-    return factor*(length/(double)getGridPointsPerAxis());
-  }
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return end[axis];
+  if (value > end[axis])
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < 0)
+    return begin[axis];
+  // modify value a little if value actually has been on a grid point but
+  // perturbed by numerical rounding: here down, as we always go higher
+  const double factor =
+      ceil((double)getGridPointsPerAxis()*(offset/length)
+          -std::numeric_limits<double>::epsilon()*1.e4);
+  return factor*(length/(double)getGridPointsPerAxis());
 }