Changeset 955051 for src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

Timestamp:

Oct 17, 2013, 7:14:21 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, 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:

58952a

Parents:

e0ae58d

git-author:

Frederik Heber <heber@…> (09/27/13 11:25:35)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:14:21)

Message:

Added (in)equality operators to all SetValues.

• only Fragment and SamplingGridProperties had one so far.
• added serialization tests to SamplingGrid(Properties).
• all are tested by unit test functions.
• added EigenvaluesUnitTest.
• FIX: SamplingGrid::get..GridPoint() did not check bounds with numerical rounding in mind, did fail when begin was not set to origin.
• FIX: SamplingGridUnitTest failed an assert because of given level did not match number of values.

File:

• src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) (5 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -266 +266 @@
     const double value, const size_t axis) const
 {
-  const double length = end[axis] - begin[axis];
+  const double length = getTotalLengthPerAxis(axis);
   if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
     return begin[axis];
-  if (value > end[axis])
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
     return end[axis];
   const double offset = value - begin[axis];
-  if (offset < 0)
+  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
@@ -279 +279 @@
       floor((double)getGridPointsPerAxis()*(offset/length)
           +std::numeric_limits<double>::epsilon()*1.e4);
-  return factor*(length/(double)getGridPointsPerAxis());
+  return begin[axis]+factor*getDeltaPerAxis(axis);
 }
 
@@ -285 +285 @@
     const double value, const size_t axis) const
 {
-  const double length = end[axis] - begin[axis];
+  const double length = getTotalLengthPerAxis(axis);
   if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
     return end[axis];
-  if (value > end[axis])
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
     return end[axis];
   const double offset = value - begin[axis];
-  if (offset < 0)
+  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
@@ -298 +298 @@
       ceil((double)getGridPointsPerAxis()*(offset/length)
           -std::numeric_limits<double>::epsilon()*1.e4);
-  return factor*(length/(double)getGridPointsPerAxis());
+  return begin[axis]+factor*getDeltaPerAxis(axis);
 }
 
@@ -605 +605 @@
 }
 
+
+bool SamplingGrid::operator==(const SamplingGrid &other) const
+{
+  bool status =
+      static_cast<const SamplingGridProperties &>(*this)
+      == static_cast<const SamplingGridProperties &>(other);
+  // compare general properties
+  if (status) {
+    // compare windows
+    for (size_t i=0; i<3; ++i) {
+      status &= begin_window[i] == other.begin_window[i];
+      status &= end_window[i] == other.end_window[i];
+    }
+    // compare grids
+    if (status)
+      status &= sampled_grid == other.sampled_grid;
+  }
+  return status;
+}
+
 std::ostream & operator<<(std::ostream &ost, const SamplingGrid& other)
 {