Changeset e2404f

Timestamp:

Feb 15, 2013, 9:51:49 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:

de6dfb

Parents:

1a00bb

git-author:

Frederik Heber <heber@…> (02/11/13 09:24:09)

git-committer:

Frederik Heber <heber@…> (02/15/13 09:51:49)

Message:

New SamplingGrid::setDomainSize() and ::setWindowSize() helper functions.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (3 diffs)
• SamplingGrid.hpp (modified) (3 diffs)
• unittests/SamplingGridUnitTest.cpp (modified) (2 diffs)

src/Jobs/Grid/SamplingGrid.cpp ¶

@@ -102 +102 @@
   if (this != &other) {
     static_cast<SamplingGridProperties &>(*this) = other;
-    setWindow(other.begin_window, other.end_window);
+    setWindowSize(other.begin_window, other.end_window);
     sampled_grid = other.sampled_grid;
   }
@@ -227 +227 @@
 {
   for (size_t index=0;index<3;++index) {
+    ASSERT( _begin_window[index] >= begin[index],
+        "SamplingGrid::setWindowSize() - window starts earlier than domain on "
+        +toString(index)+"th component.");
     begin_window[index] = _begin_window[index];
+    ASSERT( _end_window[index] <= end[index],
+        "SamplingGrid::setWindowSize() - window ends later than domain on "
+        +toString(index)+"th component.");
     end_window[index] = _end_window[index];
   }
@@ -241 +247 @@
 }
 
-void SamplingGrid::setWindowSize(
-    const double _begin_window[3],
-    const double _size)
+void SamplingGrid::setDomainSize(
+    const double _begin[3],
+    const double _end[3])
 {
   for (size_t index=0;index<3;++index) {
-    begin_window[index] = _begin_window[index];
-    end_window[index] = _begin_window[index]+_size;
-  }
+    begin[index] = _begin[index];
+    end[index] = _end[index];
+  }
+}
+
+void SamplingGrid::setDomain(
+    const double _begin[3],
+    const double _end[3])
+{
+  setDomainSize(_begin, _end);
+  setWindowSize(_begin, _end);
+  const size_t gridpoints = getTotalGridPoints();
+  sampled_grid.resize(gridpoints, 0.);
 }
 

src/Jobs/Grid/SamplingGrid.hpp ¶

@@ -157 +157 @@
   const double getWindowVolume() const;
 
+private:
   /** Sets the size of the window.
    *
@@ -166 +167 @@
   void setWindow(const double _begin_window[3], const double _end_window[3]);
 
-private:
+  /** Sets the size of the domain.
+   *
+   * \note also resets the sampled points so far and the window.
+   *
+   * \param _begin start of new window
+   * \param _end end of window
+   */
+  void setDomain(const double _begin[3], const double _end[3]);
+
+  /** Sets the size of the domain.
+   *
+   * \note this is just internally used for easing the array setting.
+   *
+   * \param _begin start of domain
+   * \param _end end of domain
+   */
+  void setDomainSize(const double _begin[3], const double _end[3]);
+
   /** Extends the window while keeping the values.
    *
@@ -196 +214 @@
    */
   void superposeOtherGrids(const SamplingGrid &other, const double prefactor);
-
-  /** Sets the size of the window.
-   *
-   * \note also resets the sampled points so far.
-   *
-   * \param _begin_window start of new window
-   * \param _size size of the window
-   */
-  void setWindowSize(const double _begin_window[3], const double _size);
 
   /** Sets the size of the window.

src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp ¶

@@ -126 +126 @@
 {
   // check size of default grid
-  CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(2), grid->getWindowGridPoints() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)(NUMBEROFSAMPLES(grid->level)), grid->getWindowGridPoints() );
 
   // create another one and check its size, too
@@ -136 +136 @@
       values += grid_value;
     delete grid;
-    grid = new SamplingGrid(begin, end, level, values);
+    // use other pointer in case something fails
+    SamplingGrid *tmpgrid = new SamplingGrid(begin, end, level, values);
+    grid = tmpgrid;
     CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(level), grid->getWindowGridPoints() );
   }