Changeset 9ff818 for src/Fragmentation/Summation/Containers

Timestamp:

May 18, 2016, 9:55:40 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, 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_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, 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:

f0dea0

Parents:

a9099d

git-author:

Frederik Heber <heber@…> (03/03/16 00:09:17)

git-committer:

Frederik Heber <heber@…> (05/18/16 21:55:40)

Message:

MPQCJob and VMGJob contain reached and desired accuracy.

• both set exitflag to 1 if desired accuracy has not been reached.

Location:

src/Fragmentation/Summation/Containers

Files:

• MPQCData.cpp (modified) (2 diffs)
• MPQCData.hpp (modified) (2 diffs)
• VMGData.cpp (modified) (2 diffs)
• VMGData.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/MPQCData.cpp

@@ -47 +47 @@
   DoLongrange(DontSampleDensity),
   DoValenceOnly(DoSampleValenceOnly),
-  sampled_grid(_props)
+  sampled_grid(_props),
+  accuracy(0.),
+  desired_accuracy(0.)
 {}
 
 MPQCData::MPQCData() :
   DoLongrange(DontSampleDensity),
-  DoValenceOnly(DoSampleValenceOnly)
+  DoValenceOnly(DoSampleValenceOnly),
+  accuracy(0.),
+  desired_accuracy(0.)
 {}
 
@@ -107 +111 @@
   ost << "Times: " << data.times.total_walltime << ", "
       << data.times.total_cputime << ", "
-      << data.times.total_flops;
+      << data.times.total_flops << ", ";
+  ost << "Accuracy: " << data.accuracy << "\t";
+  ost << "Desired accuracy: " << data.desired_accuracy << "\t";
   return ost;
 }

src/Fragmentation/Summation/Containers/MPQCData.hpp

@@ -116 +116 @@
   } times;
 
+  //!> reached (relative) accuracy
+  double accuracy;
+  //!> desired accuracy
+  double desired_accuracy;
+
 private:
   friend class boost::serialization::access;
@@ -149 +154 @@
     ar & times.gather_cputime;
     ar & times.gather_flops;
+    if (version > 2) {
+      ar & accuracy;
+      ar & desired_accuracy;
+    }
   }
 };
 
-BOOST_CLASS_VERSION(MPQCData, 2)
+BOOST_CLASS_VERSION(MPQCData, 3)
 
 std::ostream & operator<<(std::ostream &ost, const MPQCData &data);

src/Fragmentation/Summation/Containers/VMGData.cpp

@@ -45 +45 @@
   nuclei_long(0.),
   electron_long(0.),
-  hasForces(false)
+  hasForces(false),
+  relative_residual(0.),
+  precision(0.)
 {}
 
-VMGData::VMGData()
+VMGData::VMGData() :
+    nuclei_long(0.),
+    electron_long(0.),
+    hasForces(false),
+    relative_residual(0.),
+    precision(0.)
 {}
 
@@ -56 +63 @@
   ost << "Electron long-Range energy: " << data.electron_long << std::endl;
   ost << "Nuclei long-Range forces: " << data.forces << std::endl;
+  ost << "Relative residual: " << data.relative_residual << std::endl;
+  ost << "Desired precision: " << data.precision << std::endl;
   return ost;
 }

src/Fragmentation/Summation/Containers/VMGData.hpp

@@ -55 +55 @@
   bool hasForces;
 
+  //!> relative residual
+  double relative_residual;
+  //!> desired precision
+  double precision;
+
 private:
   friend class boost::serialization::access;
@@ -72 +77 @@
     } else
       hasForces = false;
+    if (version > 3) {
+      ar & relative_residual;
+      ar & precision;
+    }
   }
 };
 
-BOOST_CLASS_VERSION(VMGData, 3)
+BOOST_CLASS_VERSION(VMGData, 4)
 
 std::ostream & operator<<(std::ostream &ost, const VMGData &data);