Changeset e2404f for src/Jobs/Grid/SamplingGrid.hpp

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.

File:

• src/Jobs/Grid/SamplingGrid.hpp (modified) (3 diffs)

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.