source: src/Actions/ManipulateAtomsProcess.cpp@ 6e97e5

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
Last change on this file since 6e97e5 was 6e97e5, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added a generic Iterator that can be used to iterate only over certain parts of an internal data structure

  • Property mode set to 100644
File size: 971 bytes
Line 
1/*
2 * ManipulateAtomsProcess.cpp
3 *
4 * Created on: Feb 18, 2010
5 * Author: crueger
6 */
7
8#include "ManipulateAtomsProcess.hpp"
9
10#include <iostream>
11
12#include "World.hpp"
13
14using namespace std;
15
16ManipulateAtomsProcess::ManipulateAtomsProcess(boost::function<void(atom*)> _operation, AtomDescriptor _descr,
17 std::string _name,bool _doRegister) :
18 Process(0,_name,_doRegister),
19 descr(_descr),
20 operation(_operation)
21{}
22
23ManipulateAtomsProcess::~ManipulateAtomsProcess()
24{}
25
26void ManipulateAtomsProcess::call(){
27 World::getInstance().doManipulate(this);
28}
29
30void ManipulateAtomsProcess::undo(){
31
32}
33
34bool ManipulateAtomsProcess::canUndo(){
35 return false;
36}
37
38void ManipulateAtomsProcess::doManipulate(World *world){
39 setMaxSteps(world->numAtoms());
40 start();
41 for(World::AtomIterator iter=world->getAtomIter(descr);iter!=world->atomEnd();++iter){
42 setCurrStep(iter.getCount());
43 operation(*iter);
44 }
45 stop();
46}
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