Changeset c7fe90


Ignore:
Timestamp:
Sep 18, 2014, 5:23:14 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, 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:
5c8807
Parents:
f4b626a
git-author:
Frederik Heber <heber@…> (08/14/14 20:03:53)
git-committer:
Frederik Heber <heber@…> (09/18/14 17:23:14)
Message:

Added TranslateToOriginAction.

  • also added regression test.
Files:
8 added
5 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    rf4b626a rc7fe90  
    954954          mind the boundary conditions, i.e. might shift atoms outside of the
    955955          domain.</para>
     956        </section>
     957
     958        <section xml:id='atoms.translate-to-origin'>
     959          <title xml:id='atoms.translate-to-origin.title'>Translating atoms</title>
     960
     961          <para>The following Action is convenient to place a subset of atoms
     962          at a known position, the origin, and then translate to some other
     963          absolute coordinate. It calculates the average position of the set
     964          of selected atoms and then translates all atoms by the negative of
     965          this center, i.e. the center is afterwards at the origin.</para>
     966
     967          <programlisting>... --translate-to-origin</programlisting>
    956968        </section>
    957969

  • src/Actions/GlobalListOfActions.hpp

    rf4b626a rc7fe90  
    3636  (AtomSaveSelectedAtoms) \
    3737  (AtomTranslate) \
     38  (AtomTranslateToOrigin) \
    3839  (BondAdd) \
    3940  (BondRemove) \

  • src/Actions/Makefile.am

    rf4b626a rc7fe90  
    150150  Actions/AtomAction/RotateAroundOriginByAngleAction.cpp \
    151151  Actions/AtomAction/SaveSelectedAtomsAction.cpp \
    152   Actions/AtomAction/TranslateAction.cpp
     152  Actions/AtomAction/TranslateAction.cpp \
     153  Actions/AtomAction/TranslateToOriginAction.cpp
    153154ATOMACTIONHEADER = \
    154155  Actions/AtomAction/AddAction.hpp \
    … …  
    157158  Actions/AtomAction/RotateAroundOriginByAngleAction.hpp \
    158159  Actions/AtomAction/SaveSelectedAtomsAction.hpp \
    159   Actions/AtomAction/TranslateAction.hpp
     160  Actions/AtomAction/TranslateAction.hpp \
     161  Actions/AtomAction/TranslateToOriginAction.hpp
    160162ATOMACTIONDEFS = \
    161163  Actions/AtomAction/AddAction.def \
    … …  
    164166  Actions/AtomAction/RotateAroundOriginByAngleAction.def \
    165167  Actions/AtomAction/SaveSelectedAtomsAction.def \
    166   Actions/AtomAction/TranslateAction.def
     168  Actions/AtomAction/TranslateAction.def \
     169  Actions/AtomAction/TranslateToOriginAction.def
    167170
    168171BONDACTIONSOURCE = \

  • tests/regression/Atoms/testsuite-atoms.at

    rf4b626a rc7fe90  
    3838# Undo and redo a translation
    3939m4_include([Atoms/Translation/testsuite-atoms-translation.at])
     40
     41# translate to origin
     42m4_include([Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at])

  • tests/regression/Makefile.am

    rf4b626a rc7fe90  
    4040        $(srcdir)/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at \
    4141        $(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \
     42        $(srcdir)/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at \
    4243        $(srcdir)/Bond/testsuite-bond.at \
    4344        $(srcdir)/Bond/Add/testsuite-bond-add.at \
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