Changeset 98f8fe for src/Jobs/Grid

Timestamp:

Feb 15, 2013, 9:51:39 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:

1a00bb

Parents:

3d9a8d

git-author:

Frederik Heber <heber@…> (12/19/12 12:46:58)

git-committer:

Frederik Heber <heber@…> (02/15/13 09:51:39)

Message:

SamplingGrid must have power of 2 grid size.

• all number gridpoints returning functions were wrong as they related to unit length whereas they should have been relative to domain size.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (3 diffs)
• SamplingGrid.hpp (modified) (1 diff)

src/Jobs/Grid/SamplingGrid.cpp

@@ -41 +41 @@
 
 #include "Jobs/Grid/SamplingGrid.hpp"
+
+#include <limits>
 
 #include "CodePatterns/Assert.hpp"
@@ -118 +120 @@
 }
 
+const size_t SamplingGrid::getTotalGridPoints() const
+{
+  return pow(getGridPointsPerAxis(),3);
+}
+
+const size_t SamplingGrid::getGridPointsPerAxis() const
+{
+  return pow(2, level);
+}
+
 double SamplingGrid::integral() const
 {
-  const size_t gridpoints = pow(2, level);
-  const double volume_element = getVolume()/pow((double)gridpoints, 3);
+  const double volume_element = getVolume()/(double)getTotalGridPoints();
   double int_value = 0.;
   for (sampledvalues_t::const_iterator iter = sampled_grid.begin();
@@ -136 +147 @@
   if (isCompatible(weight)) {
     const size_t gridpoints = pow(2, level);
-    const double volume_element = getVolume()/pow((double)gridpoints, 3);
+    const double volume_element = getVolume()/(double)getTotalGridPoints();
     double int_value = 0.;
     sampledvalues_t::const_iterator iter = sampled_grid.begin();

src/Jobs/Grid/SamplingGrid.hpp

@@ -135 +135 @@
   double getVolume() const;
 
+  /** Returns the total number of gridpoints of the discrete mesh covering the (window) volume.
+   *
+   * @return number of gridpoints sampled_values should have
+   */
+  const size_t getTotalGridPoints() const;
+
+  /** Returns the number of grid points per axis.
+   *
+   * @return number of grid points per unit length
+   */
+  const size_t getGridPointsPerAxis() const;
+
+
   /** Helper function that contains all the logic of how to superpose two
    * grids.