Ignore:
Timestamp:
Feb 2, 2016, 5:50:29 PM (10 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, Candidate_v1.7.0, 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:
9ae11c
Parents:
d1831e (diff), 62d092 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1

File:
1 edited

Legend:

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

    rd1831e r3690e4  
    1818#include <boost/mpl/list.hpp>
    1919
     20#include <vector>
     21
    2022#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
    2123
    2224class SamplingGrid;
     25class IndexedVectors;
    2326
    2427/** This boost::fusion map defines key-value or rather key-type pairs with
    … …  
    3033 */
    3134typedef boost::fusion::map<
    32     boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
    33     boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >,
    3435    boost::fusion::pair<VMGDataFused::nuclei_long, double >,
    3536    boost::fusion::pair<VMGDataFused::electron_long, double >
    … …  
    3738
    3839typedef boost::mpl::list<
    39     VMGDataFused::sampled_potential,
    40     VMGDataFused::both_sampled_potential,
    4140    VMGDataFused::nuclei_long,
    4241    VMGDataFused::electron_long
    4342> VMGDataVector_t;
     43
     44/** This boost::fusion map defines key-value or rather key-type pairs with
     45 * which we associate all forces data members in VMGData and their type.
     46 *
     47 * This lets us resolves any ambiguitites of types in VMGData, e.g.
     48 * to know vector<double> is forces or energy_eigenvalues.
     49 *
     50 */
     51typedef boost::fusion::map<
     52    boost::fusion::pair<VMGDataFused::forces, IndexedVectors >
     53> VMGDataForceMap_t;
     54
     55typedef boost::mpl::list<
     56    VMGDataFused::forces
     57> VMGDataForceVector_t;
     58
     59typedef boost::fusion::map<
     60    boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
     61    boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >
     62> VMGDataGridMap_t;
     63
     64typedef boost::mpl::list<
     65    VMGDataFused::sampled_potential,
     66    VMGDataFused::both_sampled_potential
     67> VMGDataGridVector_t;
    4468
    4569/** This boost::fusion map defines key-value or rather key-type pairs with
    … …  
    7296> VMGDataLongRangeVector_t;
    7397
     98typedef boost::fusion::map<
     99    boost::fusion::pair<VMGDataFused::forces_longrange, IndexedVectors >,
     100    boost::fusion::pair<VMGDataFused::forces_shortrange, IndexedVectors >
     101> VMGDataLongRangeForceMap_t;
     102
     103typedef boost::mpl::list<
     104    VMGDataFused::forces_longrange,
     105    VMGDataFused::forces_shortrange
     106> VMGDataLongRangeForceVector_t;
     107
    74108
    75109#endif /* VMGDATAMAP_HPP_ */
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