Ignore:
Timestamp:
Oct 11, 2015, 7:11:15 AM (9 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:
94db13
Parents:
ce9874
git-author:
Frederik Heber <heber@…> (10/25/14 10:49:02)
git-committer:
Frederik Heber <heber@…> (10/11/15 07:11:15)
Message:

Split off sampled_potential im VMGDataMap_t into separate fusion container.

  • this should correct the output in ..._VMGEnergy.dat
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Summation/Containers/VMGDataMap.hpp

    rce9874 r83a425  
    3333 */
    3434typedef boost::fusion::map<
    35     boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
    36     boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >,
    3735    boost::fusion::pair<VMGDataFused::nuclei_long, double >,
    3836    boost::fusion::pair<VMGDataFused::electron_long, double >,
    … …  
    4139
    4240typedef boost::mpl::list<
    43     VMGDataFused::sampled_potential,
    44     VMGDataFused::both_sampled_potential,
    4541    VMGDataFused::nuclei_long,
    4642    VMGDataFused::electron_long,
    4743        VMGDataFused::particle_forces
    4844> VMGDataVector_t;
     45
     46typedef boost::fusion::map<
     47    boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
     48    boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >
     49> VMGDataGridMap_t;
     50
     51typedef boost::mpl::list<
     52    VMGDataFused::sampled_potential,
     53    VMGDataFused::both_sampled_potential
     54> VMGDataGridVector_t;
    4955
    5056/** This boost::fusion map defines key-value or rather key-type pairs with
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