Changeset cb30d9 for src/Fragmentation/Summation/SetValues/SamplingGridProperties.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:

06653a

Parents:

ca4b372

git-author:

Frederik Heber <heber@…> (06/06/16 14:28:05)

git-committer:

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

Message:

Extended SamplingGridProperties::isCompatible() to allow more finely resolved grids, added ::isEquivalent().

• isEquivalent contains the old check and we replaced isCompatible() by it.

File:

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

src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp

@@ -56 +56 @@
    * \return true - are compatible, false - else
    */
-  bool isCompatible(const SamplingGridProperties &_props) const
+  bool isCompatible(const SamplingGridProperties &_props) const;
+
+  /** Checks whether another instance is equivalent with this one, i.e. they have
+   * the same grid.
+   *
+   * \param _props other properties to check against
+   * \return true - are compatible, false - else
+   */
+  bool isEquivalent(const SamplingGridProperties &_props) const
   {
-    return level == _props.level;
+    return (*this) == _props;
   }
 
@@ -140 +148 @@
    *
    * \param _props other grid to compare extension to
-   * \return surplus levels
+   * \return surplus levels, may be fractional
    */
-  int getSurplusLevel(const SamplingGridProperties &_props) const;
+  double getSurplusLevel(const SamplingGridProperties &_props) const;
 
 public: