Changeset 620517

Timestamp:

Feb 15, 2013, 5:09:57 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:

56b04c

Parents:

b123a5

git-author:

Frederik Heber <heber@…> (01/28/13 23:19:04)

git-committer:

Frederik Heber <heber@…> (02/15/13 17:09:57)

Message:

FIX: SamplingGrid::getWindowGridPoints() was broken.

• or at least inconsistent with use in MPQC.
• also added .._inline.hpp module to contain all inline functions.
• placed several one- or two-liners in the inline section.

Location:

src/Jobs/Grid

Files:

• Makefile.am (modified) (1 diff)
• SamplingGrid.cpp (modified) (2 diffs)
• SamplingGrid.hpp (modified) (3 diffs)
• SamplingGrid_inline.hpp (added)

src/Jobs/Grid/Makefile.am

@@ -8 +8 @@
 JOBSGRIDHEADER = \
         Jobs/Grid/SamplingGrid.hpp \
+        Jobs/Grid/SamplingGrid_inline.hpp \
         Jobs/Grid/SamplingGridProperties.hpp
 

src/Jobs/Grid/SamplingGrid.cpp

@@ -169 +169 @@
 }
 
-const double SamplingGrid::getVolume() const
-{
-  double volume = 1.;
-  for (size_t i=0;i<3;++i)
-    volume *= end[i]-begin[i];
-  return volume;
-}
-
-const double SamplingGrid::getWindowVolume() const
-{
-  double volume = 1.;
-  for (size_t i=0;i<3;++i)
-    volume *= end_window[i]-begin_window[i];
-  return volume;
-}
-
-const size_t SamplingGrid::getTotalGridPoints() const
-{
-  return pow(getGridPointsPerAxis(),3);
-}
-
-const size_t SamplingGrid::getGridPointsPerAxis() const
-{
-  return pow(2, level);
-}
-
-const size_t SamplingGrid::getWindowGridPoints() const
-{
-  const double volume = getVolume();
-  if (fabs(volume) < std::numeric_limits<double>::epsilon())
+const size_t SamplingGrid::getWindowGridPointsPerAxis(const size_t axis) const
+{
+  static const double round_offset(
+      (std::numeric_limits<size_t>::round_style == std::round_toward_zero) ?
+          0.5 : 0.); // need offset to get to round_toward_nearest behavior
+//  const double total = getTotalLengthPerAxis(axis);
+  const double delta = getDeltaPerAxis(axis);
+  if (delta == 0)
     return 0;
-  else
-    return (getWindowVolume()*getTotalGridPoints())/volume;
+  const double length = getWindowLengthPerAxis(axis);
+  if (length == 0)
+    return 0;
+  return (size_t)(length/delta+round_offset);
 }
 
@@ -283 +263 @@
   sampled_grid.clear();
   sampled_grid.resize(gridpoints_window, 0.);
-}
-
-void SamplingGrid::setDomainSize(
-    const double _begin[3],
-    const double _end[3])
-{
-  for (size_t index=0;index<3;++index) {
-    begin[index] = _begin[index];
-    end[index] = _end[index];
-  }
 }
 

src/Jobs/Grid/SamplingGrid.hpp

@@ -159 +159 @@
   const size_t getWindowGridPoints() const;
 
+  /** Returns the number of gridpoints of the discrete mesh for the current
+   * window size for given axis \axis.
+   *
+   * \param axis axis to calculate number of gridpoints for
+   * \return number of gridpoints along this axis
+   */
+  const size_t getWindowGridPointsPerAxis(const size_t axis) const;
+
   /** Returns the total number of gridpoints of the discrete mesh covering the volume.
    *
@@ -170 +178 @@
    */
   const size_t getGridPointsPerAxis() const;
+
+  /** Returns the length of the domain for the given \a axis.
+   *
+   * \param axis axis for which to get step length
+   * \return domain length for the given axis, i.e. end - begin
+   */
+  const double getTotalLengthPerAxis(const size_t axis) const;
+
+  /** Returns the length of the window for the given \a axis.
+   *
+   * \param axis axis for which to get step length
+   * \return window length for the given axis, i.e. end - begin
+   */
+  const double getWindowLengthPerAxis(const size_t axis) const;
+
+  /** Returns the real step length from one discrete grid point to the next.
+   *
+   * \param axis axis for which to get step length
+   * \return step length for the given axis, as domain length over getGridPointsPerAxis()
+   */
+  const double getDeltaPerAxis(const size_t axis) const;
 
   /** Returns the volume of the domain covered by the current window.
@@ -311 +340 @@
 BOOST_CLASS_EXPORT_KEY(SamplingGrid)
 
+// define inline functions
+#include "SamplingGrid_inline.hpp"
+
 #endif /* SAMPLINGGRID_HPP_ */