Ignore:
Timestamp:
Jun 11, 2012, 9:53:19 AM (13 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:
95f965
Parents:
b9c69d
git-author:
Michael Ankele <ankele@…> (04/24/12 13:55:16)
git-committer:
Frederik Heber <heber@…> (06/11/12 09:53:19)
Message:

disastrously big and ugly commit

  • using new Parameter<T> classes:
    • Actions
    • Queries (all UIs)
  • TODO:
    • actions crash cause Value is unset
    • no query<BoxVector>
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Actions/AtomAction/TranslateAction.cpp

    rb9c69d rf10b0c  
    4444  // TODO: use AtomSet::translate
    4545  for (std::vector<atom *>::iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter) {
    46     *(*iter) += params.x;
    47     if (params.periodic)
     46    *(*iter) += params.x.get();
     47    if (params.periodic.get())
    4848      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
    4949  }
     
    5757
    5858  for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
    59     *(*iter) -= state->params.x;
    60     if (state->params.periodic)
     59    *(*iter) -= state->params.x.get();
     60    if (state->params.periodic.get())
    6161      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
    6262  }
     
    7070
    7171  for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
    72     *(*iter) += state->params.x;
    73     if (state->params.periodic)
     72    *(*iter) += state->params.x.get();
     73    if (state->params.periodic.get())
    7474      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
    7575  }
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