Ignore:
Timestamp:
Aug 9, 2013, 2:20:36 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:
3f64ee
Parents:
af2c7ec
git-author:
Frederik Heber <heber@…> (05/12/13 11:07:11)
git-committer:
Frederik Heber <heber@…> (08/09/13 14:20:36)
Message:

FIX: Shifted all helper functions from SamplingGrid to ..Properties.

  • these functions just rely on member values of ..Properties and allow for using the properties as replacement to the full grid when its values (and the window) are of no more interest.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • TabularUnified src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

    raf2c7ec rb5f548  
    163163  double integral(const SamplingGrid &weight) const;
    164164
    165   /** Returns the volume of the domain for this sampled function.
    166    *
    167    * @return volume
    168    */
    169   const double getVolume() const;
    170 
    171165  /** Returns the total number of gridpoints of the discrete mesh covering the (window) volume.
    172166   *
     
    183177  const size_t getWindowGridPointsPerAxis(const size_t axis) const;
    184178
    185   /** Returns the total number of gridpoints of the discrete mesh covering the volume.
    186    *
    187    * @return number of gridpoints sampled_values should have
    188    */
    189   const size_t getTotalGridPoints() const;
    190 
    191   /** Returns the number of grid points per axis.
    192    *
    193    * @return number of grid points per unit length
    194    */
    195   const size_t getGridPointsPerAxis() const;
    196 
    197   /** Returns the length of the domain for the given \a axis.
    198    *
    199    * \param axis axis for which to get step length
    200    * \return domain length for the given axis, i.e. end - begin
    201    */
    202   const double getTotalLengthPerAxis(const size_t axis) const;
    203 
    204179  /** Returns the length of the window for the given \a axis.
    205180   *
     
    208183   */
    209184  const double getWindowLengthPerAxis(const size_t axis) const;
    210 
    211   /** Returns the real step length from one discrete grid point to the next.
    212    *
    213    * \param axis axis for which to get step length
    214    * \return step length for the given axis, as domain length over getGridPointsPerAxis()
    215    */
    216   const double getDeltaPerAxis(const size_t axis) const;
    217185
    218186  /** Returns the volume of the domain covered by the current window.
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