Changeset c6355f 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:

64bafe0

Parents:

de6dfb

git-author:

Frederik Heber <heber@…> (12/15/12 08:33:06)

git-committer:

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

Message:

FIX: New non-zero window operations of SamplingGrid are now fully working.

File:

• src/Jobs/Grid/SamplingGrid.hpp (modified) (4 diffs)

src/Jobs/Grid/SamplingGrid.hpp

@@ -40 +40 @@
   typedef std::vector< double > sampledvalues_t;
 
-  /** Constructor for class SamplingGrid.
+  /** Constructor for class SamplingGrid for full window.
+   *
+   * Here, the window of sampled values spans the given domain.
    *
    * \param _begin offset for grid per axis
@@ -52 +54 @@
       const sampledvalues_t &_sampled_grid);
 
-  /** Copy constructor for class SamplingGrid.
-   *
-   * \param _grid grid to copy
-   */
-  SamplingGrid(const SamplingGrid &_grid);
-
-  /** Copy constructor for class SamplingGrid from SamplingGridProperties.
+  /** Constructor for class SamplingGrid for empty window.
+   *
+   * Here, the window is initially of size zero.
+   *
+   * \param _begin offset for grid per axis
+   * \param _end edge length of grid per axis
+   * \param _level number of grid points in \f$2^{\text{level}}\f$
+   */
+  SamplingGrid(const double _begin[3],
+      const double _end[3],
+      const int _level);
+
+  /** Copy constructor for class SamplingGrid with full window from SamplingGridProperties.
+   *
+   * Here, the window is initially empty.
    *
    * \param _props properties to copy
@@ -64 +74 @@
   SamplingGrid(const SamplingGridProperties &_props);
 
-  /** Copy constructor for class SamplingGrid from SamplingGridProperties.
+  /** Copy constructor for class SamplingGrid with empty window from SamplingGridProperties.
+   *
+   * Here, the window must span the whole domain
    *
    * \param _props properties to copy
@@ -72 +84 @@
       const SamplingGridProperties &_props,
       const sampledvalues_t &_sampled_grid);
+
+  /** Copy constructor for class SamplingGrid.
+   *
+   * The window of sampled values corresponds to the one on \a _grid.
+   *
+   * \param _grid grid to copy
+   */
+  SamplingGrid(const SamplingGrid &_grid);
 
   /** default cstor.