Changeset 5c867e for src/Fragmentation/Summation/Containers

Timestamp:

Apr 15, 2013, 6:13:36 PM (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:

eb32b6

Parents:

e95c8b

git-author:

Frederik Heber <heber@…> (03/08/13 22:57:11)

git-committer:

Frederik Heber <heber@…> (04/15/13 18:13:36)

Message:

Added new SetValue Eigenvalues to just add up the set of eigenvalues.

• added to MPQCDataMap and to AnalyseFragmentationResultsAction.
• added conversion to DataConverter.
• On adding, we simply add the eigenvalue to the set if not present. On subtraction, if already exists, it is removed.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationChargeDensity.cpp (modified) (1 diff)
• MPQCDataFused.hpp (modified) (1 diff)
• MPQCDataMap.hpp (modified) (3 diffs)
• MPQCData_printKeyNames.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp

@@ -39 +39 @@
 
 #include <boost/mpl/for_each.hpp>
-#include <boost/mpl/remove.hpp>
-#include <sstream>
+#include <boost/lambda/lambda.hpp>
+#include <vector>
 
 #include "CodePatterns/Assert.hpp"

src/Fragmentation/Summation/Containers/MPQCDataFused.hpp

@@ -33 +33 @@
   struct energy_hcore {};
   struct energy_eigenvalues {};
+  struct energy_eigenhistogram {};
 
   // keys for forces

src/Fragmentation/Summation/Containers/MPQCDataMap.hpp

@@ -19 +19 @@
 #include "Fragmentation/Summation/Containers/MPQCDataFused.hpp"
 
+class Eigenvalues;
 class Fragment;
 class Histogram;
@@ -43 +44 @@
   ,  boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
   ,  boost::fusion::pair<MPQCDataFused::energy_hcore, double>
-  ,  boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
+  ,  boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Eigenvalues >
+  ,  boost::fusion::pair<MPQCDataFused::energy_eigenhistogram, Histogram >
 > MPQCDataEnergyMap_t;
 
@@ -55 +57 @@
     MPQCDataFused::energy_kinetic,
     MPQCDataFused::energy_hcore,
-    MPQCDataFused::energy_eigenvalues
+    MPQCDataFused::energy_eigenvalues,
+    MPQCDataFused::energy_eigenhistogram
 > MPQCDataEnergyVector_t;
 

src/Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp

@@ -41 +41 @@
         (energy_hcore) \
         (energy_eigenvalues) \
+  (energy_eigenhistogram) \
         (forces) \
         (sampled_grid) \