Changeset 5b1e5e for src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp

Timestamp:

Sep 14, 2016, 6:42:52 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:

e51f2c

Parents:

028790

git-author:

Frederik Heber <heber@…> (05/26/16 09:51:07)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:52)

Message:

FIX: Replaced 3 by NDIM in SamplingGrid which avoids some confusion with numeric grid levels.

File:

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

src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp

@@ -22 +22 @@
 {
   double volume = 1.;
-  for (size_t i=0;i<3;++i)
+  for (size_t i=0;i<NDIM;++i)
     volume *= end_window[i]-begin_window[i];
   return volume;
@@ -49 +49 @@
 #endif
 void SamplingGrid::setDomainSize(
-    const double _begin[3],
-    const double _end[3])
+    const double _begin[NDIM],
+    const double _end[NDIM])
 {
-  for (size_t index=0;index<3;++index) {
+  for (size_t index=0;index<NDIM;++index) {
     begin[index] = _begin[index];
     end[index] = _end[index];