Changeset 3d9a8d for src/Jobs/Grid/SamplingGrid.cpp

Timestamp:

Feb 14, 2013, 1:29:24 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:

98f8fe

Parents:

e089fb

git-author:

Frederik Heber <heber@…> (12/04/12 09:32:04)

git-committer:

Frederik Heber <heber@…> (02/14/13 13:29:24)

Message:

SamplingGrid has no more size parameter but an end array.

• this rather fits into scheme with the later to come window.
• also several changes in interface due to SamplingGrid::size -> ::end[3] replacement.

File:

• src/Jobs/Grid/SamplingGrid.cpp (modified) (4 diffs)

src/Jobs/Grid/SamplingGrid.cpp

@@ -46 +46 @@
 
 SamplingGrid::SamplingGrid(const double _begin[3],
-    const double _size,
+    const double _end[3],
     const int _level,
     const sampledvalues_t &_sampled_grid) :
-  SamplingGridProperties(_begin, _size, _level),
+  SamplingGridProperties(_begin, _end, _level),
   sampled_grid(_sampled_grid)
 {}
@@ -110 +110 @@
 }
 
+double SamplingGrid::getVolume() const
+{
+  double volume = 1.;
+  for (size_t i=0;i<3;++i)
+    volume *= end[i]-begin[i];
+  return volume;
+}
+
 double SamplingGrid::integral() const
 {
   const size_t gridpoints = pow(2, level);
-  const double volume_element = pow(size/(double)gridpoints, 3);
+  const double volume_element = getVolume()/pow((double)gridpoints, 3);
   double int_value = 0.;
   for (sampledvalues_t::const_iterator iter = sampled_grid.begin();
@@ -128 +136 @@
   if (isCompatible(weight)) {
     const size_t gridpoints = pow(2, level);
-    const double volume_element = pow(size/(double)gridpoints, 3);
+    const double volume_element = getVolume()/pow((double)gridpoints, 3);
     double int_value = 0.;
     sampledvalues_t::const_iterator iter = sampled_grid.begin();
@@ -144 +152 @@
 {
   ost << "SamplingGrid starting at " << other.begin[0] << "," << other.begin[1] << "," << other.begin[2];
-  ost << ", size of " << other.size;
+  ost << ", ending at " << other.end[0] << "," << other.end[1] << "," << other.end[2];
   ost << ", level of " << other.level;
   ost << " and integrated value of " << other.integral();