Changeset 028790 for src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

Timestamp:

Sep 14, 2016, 6:42:52 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

5b1e5e

Parents:

c6ddcb

git-author:

Frederik Heber <heber@…> (03/10/16 14:52:28)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:52)

Message:

Moved getNearestLowerGridPoint and ..Higher:: from SamplingGrid to SamplingGridProperties.

• we only use functions from ..Properties anyway.

File:

• src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

@@ -101 +101 @@
 
 
+double SamplingGridProperties::getNearestLowerGridPoint(
+    const double value, const size_t axis) const
+{
+  const double length = getTotalLengthPerAxis(axis);
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return begin[axis];
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
+    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 begin[axis]+factor*getDeltaPerAxis(axis);
+}
+
+double SamplingGridProperties::getNearestHigherGridPoint(
+    const double value, const size_t axis) const
+{
+  const double length = getTotalLengthPerAxis(axis);
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return end[axis];
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
+    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 begin[axis]+factor*getDeltaPerAxis(axis);
+}
+
+
 template<> SamplingGridProperties ZeroInstance<SamplingGridProperties>()
 {