Changeset cb30d9 for src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

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, 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/SamplingGrid.cpp (modified) (3 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -158 +158 @@
 {
   // check that grids are compatible
-  if (isCompatible(other)) {
+  if (isEquivalent(other)) {
     /// get minimum of window
     double min_begin_window[NDIM];
@@ -199 +199 @@
 {
   /// check that grids are compatible
-  if (isCompatible(other)) {
+  if (isEquivalent(other)) {
     /// get maximum of window
     double max_begin_window[NDIM];
@@ -259 +259 @@
 double SamplingGrid::integral(const SamplingGrid &weight) const
 {
-  if (isCompatible(weight)) {
+  if (isEquivalent(weight)) {
     const double volume_element = getVolume()/(double)getTotalGridPoints();
     double int_value = 0.;