Changeset ec1aae for src/Jobs

Timestamp:

Sep 14, 2016, 6:42:53 PM (8 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:

2ebfd7

Parents:

160ad7

git-author:

Frederik Heber <heber@…> (06/07/16 08:02:14)

git-committer:

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

Message:

FIX: MPQCData now correctly checks sampled_grid to be cubic.

Location:

src/Jobs

Files:

• MPQCJob.cpp (modified) (3 diffs)
• MPQCJob.hpp (modified) (1 diff)

src/Jobs/MPQCJob.cpp

@@ -44 +44 @@
 #include "MPQCJob.hpp"
 
+#include <limits>
 #include <sstream>
 
@@ -53 +54 @@
     const JobId_t _JobId,
     const std::string &_inputfile,
-    const double _begin[3],
-    const double _end[3],
+    const double _begin[NDIM],
+    const double _end[NDIM],
     const int _level) :
   FragmentJob(_JobId),
@@ -62 +63 @@
   grid(_begin, _end, _level)
 {
-  ASSERT( (_end[0] == _end[1]) && (_end[0] == _end[2]),
+#ifndef NDEBUG
+  const double length[NDIM] = {
+      _end[0] - _begin[0],
+      _end[1] - _begin[1],
+      _end[2] - _begin[2]
+  };
+  ASSERT( (fabs(length[0] - length[1]) < std::numeric_limits<double>::epsilon()*1e4)
+      && (fabs(length[0] - length[2]) < std::numeric_limits<double>::epsilon()*1e4) ,
       "MPQCJob::MPQCJob() - box needs to be cubic.");
+#endif
 }
 

src/Jobs/MPQCJob.hpp

@@ -37 +37 @@
       const JobId_t _JobId,
       const std::string &_inputfile,
-      const double _begin[3],
-      const double _end[3],
+      const double _begin[NDIM],
+      const double _end[NDIM],
       const int _level);
   virtual ~MPQCJob();