Changeset b5f548 for src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp

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:

• src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp (modified) (4 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp

@@ -19 +19 @@
 inline
 #endif
-const double SamplingGrid::getVolume() const
-{
-  double volume = 1.;
-  for (size_t i=0;i<3;++i)
-    volume *= end[i]-begin[i];
-  return volume;
-}
-
-#ifdef HAVE_INLINE
-inline
-#endif
 const double SamplingGrid::getWindowVolume() const
 {
@@ -36 +25 @@
     volume *= end_window[i]-begin_window[i];
   return volume;
-}
-
-
-#ifdef HAVE_INLINE
-inline
-#endif
-const size_t SamplingGrid::getTotalGridPoints() const
-{
-  return pow(getGridPointsPerAxis(),3);
-}
-
-#ifdef HAVE_INLINE
-inline
-#endif
-const size_t SamplingGrid::getGridPointsPerAxis() const
-{
-  return pow(2, level);
-}
-
-#ifdef HAVE_INLINE
-inline
-#endif
-const double SamplingGrid::getDeltaPerAxis(const size_t axis) const
-{
-  return getTotalLengthPerAxis(axis)/(double)getGridPointsPerAxis();
-}
-
-#ifdef HAVE_INLINE
-inline
-#endif
-const double SamplingGrid::getTotalLengthPerAxis(const size_t axis) const
-{
-  return (end[axis] - begin[axis]);
 }
 
@@ -89 +45 @@
 }
 
-
 #ifdef HAVE_INLINE
 inline
@@ -103 +58 @@
 }
 
-
 #endif /* SAMPLINGGRID_INLINE_HPP_ */