Changeset 6ff62c for src/Fragmentation/Summation

Timestamp:

May 1, 2013, 7:52:55 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, 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_BoundInBox_CenterInBox_MoleculeActions, 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, ImplicitCharges, 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:

b6b21a

Parents:

53c579

git-author:

Frederik Heber <heber@…> (03/27/13 11:26:13)

git-committer:

Frederik Heber <heber@…> (05/01/13 07:52:55)

Message:

Added DoValenceOnly has new option to FragmentationAutomationAction.

• this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
• Changes to MPQCData have been caught by increasing serialization version.
• TESTFIX: Redid files for regression test AnalyseFragmentResults.

Location:

src/Fragmentation/Summation/Containers

Files:

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

src/Fragmentation/Summation/Containers/MPQCData.cpp

@@ -45 +45 @@
 MPQCData::MPQCData(const SamplingGridProperties &_props) :
   DoLongrange(DontSampleDensity),
+  DoValenceOnly(DoSampleValenceOnly),
   sampled_grid(_props)
 {}
 
 MPQCData::MPQCData() :
-  DoLongrange(DontSampleDensity)
+  DoLongrange(DontSampleDensity),
+  DoValenceOnly(DoValenceOnly)
 {}
 

src/Fragmentation/Summation/Containers/MPQCData.hpp

@@ -86 +86 @@
   DoLongrange_t DoLongrange;
 
+  //!> whether to sample just the valence or the total electron and nuclei density
+  enum DoValenceOnly_t {
+    DontSampleValenceOnly=0,
+    DoSampleValenceOnly=1
+  };
+  DoValenceOnly_t DoValenceOnly;
+
   /// Density
   SamplingGrid sampled_grid;
@@ -126 +133 @@
     ar & sampled_grid;
     ar & DoLongrange;
+    if (version > 0)
+      ar & DoValenceOnly;
     ar & positions;
     ar & charges;
@@ -137 +146 @@
 };
 
+BOOST_CLASS_VERSION(MPQCData, 1)
+
 std::ostream & operator<<(std::ostream &ost, const MPQCData &data);