Ignore:
Timestamp:
Nov 21, 2012, 10:03:24 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:
f3bc5f
Parents:
c74fdb
git-author:
Frederik Heber <heber@…> (08/08/12 13:36:24)
git-committer:
Frederik Heber <heber@…> (11/21/12 10:03:24)
Message:

Added Fragment to MPQCData fusion maps and is used in FragmentationAutomationAction.

  • new helpers Fragment::getPositions() and ::getCharges().
  • SumUpChargeDensity() now also sums up a full Fragment.
  • the Fragment is used by createLongRangeJobs to extract required posittions and charges from.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Jobs/MPQCDataMap.hpp

    rc74fdb r184943  
    1919#include "Jobs/MPQCDataFused.hpp"
    2020
     21class Fragment;
    2122class Histogram;
    2223class IndexedVectors;
     
    8889
    8990/** This boost::fusion map defines key-value or rather key-type pairs with
     91 * which we associate all sampled_grid data members in MPQCData and their type.
     92 *
     93 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
     94 * to know vector<double> is forces or energy_eigenvalues.
     95 *
     96 */
     97typedef boost::fusion::map<
     98    boost::fusion::pair<MPQCDataFused::fragment, Fragment >
     99> MPQCDataFragmentMap_t;
     100
     101typedef boost::mpl::list<
     102    MPQCDataFused::fragment
     103> MPQCDataFragmentVector_t;
     104
     105/** This boost::fusion map defines key-value or rather key-type pairs with
    90106 * which we associate all times_t data members in MPQCData and their type.
    91107 *
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