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
| Line | |
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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 "Helpers/MemDebug.hpp"
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| 9 |
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| 10 | #include "Actions/WorldAction/CenterInBoxAction.hpp"
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| 11 | #include "Box.hpp"
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| 12 | #include "log.hpp"
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| 13 | #include "molecule.hpp"
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| 14 | #include "World.hpp"
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| 15 |
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| 16 | #include <iostream>
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| 17 | #include <string>
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| 18 |
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| 19 | using namespace std;
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| 20 |
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| 21 | #include "UIElements/UIFactory.hpp"
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| 22 | #include "UIElements/Dialog.hpp"
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| 23 | #include "UIElements/ValueStorage.hpp"
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| 24 |
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| 25 | const char WorldCenterInBoxAction::NAME[] = "center-in-box";
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| 26 |
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| 27 | WorldCenterInBoxAction::WorldCenterInBoxAction() :
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| 28 | Action(NAME)
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| 29 | {}
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| 30 |
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| 31 | WorldCenterInBoxAction::~WorldCenterInBoxAction()
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| 32 | {}
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| 33 |
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| 34 | Dialog* WorldCenterInBoxAction::createDialog() {
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| 35 | Dialog *dialog = UIFactory::getInstance().makeDialog();
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| 36 |
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| 37 | dialog->queryBox(NAME, ValueStorage::getInstance().getDescription(NAME));
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| 38 |
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| 39 | return dialog;
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| 40 | }
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| 41 |
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| 42 | Action::state_ptr WorldCenterInBoxAction::performCall() {
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| 43 |
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| 44 | Box& cell_size = World::getInstance().getDomain();
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| 45 | ValueStorage::getInstance().queryCurrentValue(NAME, cell_size);
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| 46 | World::getInstance().setDomain(cell_size.getM());
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| 47 |
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| 48 | // center
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| 49 | vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
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| 50 | for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
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| 51 | (*MolRunner)->CenterInBox();
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| 52 | }
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| 53 | return Action::success;
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| 54 | }
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| 55 |
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| 56 | Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) {
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| 57 | // ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
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| 58 |
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| 59 | return Action::failure;
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| 60 | // string newName = state->mol->getName();
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| 61 | // state->mol->setName(state->lastName);
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| 62 | //
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| 63 | // return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
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| 64 | }
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| 65 |
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| 66 | Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){
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| 67 | return Action::failure;
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| 68 | }
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| 69 |
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| 70 | bool WorldCenterInBoxAction::canUndo() {
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| 71 | return false;
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| 72 | }
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| 73 |
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| 74 | bool WorldCenterInBoxAction::shouldUndo() {
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| 75 | return false;
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| 76 | }
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| 77 |
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| 78 | const string WorldCenterInBoxAction::getName() {
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| 79 | return NAME;
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| 80 | }
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