source: src/Actions/ManipulateAtomsProcess.cpp@ ee86a0

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
Last change on this file since ee86a0 was fa0b18, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added Observed and Selectiv iterators over internal Structures of the World.
  • Property mode set to 100644
File size: 1.4 KB
RevLine 
[b2cfdb]1/*
2 * ManipulateAtomsProcess.cpp
3 *
4 * Created on: Feb 18, 2010
5 * Author: crueger
6 */
7
[112b09]8#include "Helpers/MemDebug.hpp"
9
[b2cfdb]10#include "ManipulateAtomsProcess.hpp"
11
12#include <iostream>
13
[6e97e5]14#include "World.hpp"
[67e2b3]15#include "Helpers/Assert.hpp"
[6e97e5]16
[b2cfdb]17using namespace std;
18
19ManipulateAtomsProcess::ManipulateAtomsProcess(boost::function<void(atom*)> _operation, AtomDescriptor _descr,
20 std::string _name,bool _doRegister) :
[24a5e0]21 Process(0,_name,_doRegister),
[b2cfdb]22 descr(_descr),
[24a5e0]23 operation(_operation)
[b2cfdb]24{}
25
26ManipulateAtomsProcess::~ManipulateAtomsProcess()
27{}
28
[5b0b98]29Action::state_ptr ManipulateAtomsProcess::performCall(){
[23b547]30 World::getInstance().doManipulate(this);
[67e2b3]31 return Action::success;
[b2cfdb]32}
33
[5b0b98]34Action::state_ptr ManipulateAtomsProcess::performUndo(Action::state_ptr){
[67e2b3]35 ASSERT(0,"Undo called for a ManipulateAtomsProcess");
36 return Action::success;
37}
[b2cfdb]38
[5b0b98]39Action::state_ptr ManipulateAtomsProcess::performRedo(Action::state_ptr){
[67e2b3]40 ASSERT(0,"Redo called for a ManipulateAtomsProcess");
41 return Action::success;
[b2cfdb]42}
43
44bool ManipulateAtomsProcess::canUndo(){
45 return false;
46}
[afb47f]47
[67e2b3]48bool ManipulateAtomsProcess::shouldUndo(){
49 return true;
50}
51
[afb47f]52void ManipulateAtomsProcess::doManipulate(World *world){
53 setMaxSteps(world->numAtoms());
54 start();
[fa0b18]55 for(World::internal_AtomIterator
56 iter=world->getAtomIter_internal(descr);
57 iter!=world->atomEnd_internal();
58 ++iter){
59
[afb47f]60 setCurrStep(iter.getCount());
61 operation(*iter);
62 }
63 stop();
64}
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