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 1024cb was 158c594, checked in by Frederik Heber <heber@…>, 15 years ago |
Case '-b' now handled by CommandLineUI and fixes.
- ParseCommandLineOptions() - rather use the old code still to check whether appropriate number of arguments present
- bound-in-box is just ensuring all atoms are within current box, i.e. no new box is specified (there is no pendant to that in ParseCommandLineOptions)
- WorldCenterInBox action however has to parse a box, corrected.
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Property mode
set to
100644
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File size:
1.9 KB
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1 | /*
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2 | * CenterInBoxAction.cpp
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3 | *
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4 | * Created on: May 8, 2010
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5 | * Author: heber
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6 | */
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7 |
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8 | #include "Actions/WorldAction/CenterInBoxAction.hpp"
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9 | #include "CommandLineParser.hpp"
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10 | #include "log.hpp"
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11 | #include "molecule.hpp"
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12 | #include "World.hpp"
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13 |
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14 | #include <iostream>
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15 | #include <string>
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16 |
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17 | using namespace std;
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18 |
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19 | #include "UIElements/UIFactory.hpp"
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20 | #include "UIElements/Dialog.hpp"
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21 | #include "Actions/MapOfActions.hpp"
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22 |
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23 | const char WorldCenterInBoxAction::NAME[] = "center-in-box";
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24 |
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25 | WorldCenterInBoxAction::WorldCenterInBoxAction() :
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26 | Action(NAME)
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27 | {}
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28 |
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29 | WorldCenterInBoxAction::~WorldCenterInBoxAction()
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30 | {}
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31 |
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32 | Action::state_ptr WorldCenterInBoxAction::performCall() {
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33 | Dialog *dialog = UIFactory::getInstance().makeDialog();
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34 |
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35 | double * cell_size = World::getInstance().getDomain();
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36 | dialog->queryBox(NAME, &cell_size, MapOfActions::getInstance().getDescription(NAME));
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37 |
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38 | if(dialog->display()) {
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39 | // center
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40 | vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
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41 | for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
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42 | (*MolRunner)->CenterInBox();
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43 | }
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44 | delete dialog;
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45 | return Action::success;
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46 | } else {
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47 | delete dialog;
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48 | return Action::failure;
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49 | }
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50 | }
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51 |
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52 | Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) {
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53 | // ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
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54 |
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55 | return Action::failure;
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56 | // string newName = state->mol->getName();
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57 | // state->mol->setName(state->lastName);
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58 | //
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59 | // return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
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60 | }
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61 |
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62 | Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){
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63 | return Action::failure;
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64 | }
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65 |
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66 | bool WorldCenterInBoxAction::canUndo() {
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67 | return false;
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68 | }
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69 |
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70 | bool WorldCenterInBoxAction::shouldUndo() {
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71 | return false;
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72 | }
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73 |
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74 | const string WorldCenterInBoxAction::getName() {
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75 | return NAME;
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76 | }
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