Changeset b5f548 for src/Fragmentation/Summation/SetValues/SamplingGrid.hpp
- Timestamp:
- Aug 9, 2013, 2:20:36 PM (12 years ago)
- 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)
- File:
-
- 1 edited
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TabularUnified src/Fragmentation/Summation/SetValues/SamplingGrid.hpp ¶
raf2c7ec rb5f548 163 163 double integral(const SamplingGrid &weight) const; 164 164 165 /** Returns the volume of the domain for this sampled function.166 *167 * @return volume168 */169 const double getVolume() const;170 171 165 /** Returns the total number of gridpoints of the discrete mesh covering the (window) volume. 172 166 * … … 183 177 const size_t getWindowGridPointsPerAxis(const size_t axis) const; 184 178 185 /** Returns the total number of gridpoints of the discrete mesh covering the volume.186 *187 * @return number of gridpoints sampled_values should have188 */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 length194 */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 length200 * \return domain length for the given axis, i.e. end - begin201 */202 const double getTotalLengthPerAxis(const size_t axis) const;203 204 179 /** Returns the length of the window for the given \a axis. 205 180 * … … 208 183 */ 209 184 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 length214 * \return step length for the given axis, as domain length over getGridPointsPerAxis()215 */216 const double getDeltaPerAxis(const size_t axis) const;217 185 218 186 /** Returns the volume of the domain covered by the current window.
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