Changeset c1948c for src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

Timestamp:

Sep 14, 2016, 6:42:53 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

336da8

Parents:

c6da5e

git-author:

Frederik Heber <heber@…> (05/27/16 18:34:23)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:53)

Message:

Added getDiscreteWindowIndices() and getDiscreteWindowLengthPerAxis() to SamplingGrid.

File:

• src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) (2 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -200 +200 @@
   const double getWindowLengthPerAxis(const size_t axis) const;
 
+  /** Returns the discrete length in grid cells of the window for the given \a axis.
+   *
+   * \param axis axis for which to get step length
+   * \return window length in grid cells for the given axis
+   */
+  const size_t getDiscreteWindowLengthPerAxis(const size_t axis) const;
+
   /** Returns the volume of the domain covered by the current window.
    *
@@ -236 +243 @@
       size_t *length,
       size_t *total) const;
+
+  /** Returns begin, length and end of window relative to the full domain in discrete
+   * grid points, i.e. begin gives the first grid points with the window and end its
+   * last plus 1.
+   */
+  void getDiscreteWindowIndices(
+      size_t _wbegin[NDIM],
+      size_t _wlength[NDIM],
+      size_t _wend[NDIM]) const;
 
   /** Equality operator.