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 37c282 was 3dcb1f, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
Added two functions to Box class to translate Vectors from Box-Space to normal space
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-
Property mode
set to
100644
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File size:
2.2 KB
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Rev | Line | |
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[97ebf8] | 1 | /*
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| 2 | * ScaleBoxAction.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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[112b09] | 8 | #include "Helpers/MemDebug.hpp"
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| 9 |
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[97ebf8] | 10 | #include "Actions/WorldAction/ScaleBoxAction.hpp"
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| 11 | #include "atom.hpp"
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| 12 | #include "log.hpp"
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| 13 | #include "vector.hpp"
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| 14 | #include "verbose.hpp"
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| 15 | #include "World.hpp"
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[84c494] | 16 | #include "Box.hpp"
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[3dcb1f] | 17 | #include "Matrix.hpp"
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[97ebf8] | 18 |
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| 19 | #include <iostream>
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| 20 | #include <string>
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| 21 |
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| 22 | using namespace std;
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| 23 |
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| 24 | #include "UIElements/UIFactory.hpp"
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| 25 | #include "UIElements/Dialog.hpp"
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| 26 | #include "Actions/MapOfActions.hpp"
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| 27 |
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| 28 | const char WorldScaleBoxAction::NAME[] = "scale-box";
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| 29 |
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| 30 | WorldScaleBoxAction::WorldScaleBoxAction() :
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| 31 | Action(NAME)
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| 32 | {}
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| 33 |
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| 34 | WorldScaleBoxAction::~WorldScaleBoxAction()
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| 35 | {}
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| 36 |
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| 37 | Action::state_ptr WorldScaleBoxAction::performCall() {
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| 38 | Dialog *dialog = UIFactory::getInstance().makeDialog();
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| 39 | Vector Scaler;
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| 40 | double x[NDIM];
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| 41 |
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[84c494] | 42 | dialog->queryVector(NAME, &Scaler, false, MapOfActions::getInstance().getDescription(NAME));
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[97ebf8] | 43 |
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| 44 | if(dialog->display()) {
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| 45 | DoLog(1) && (Log() << Verbose(1) << "Scaling all atomic positions by factor." << endl);
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| 46 | for (int i=0;i<NDIM;i++)
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| 47 | x[i] = Scaler[i];
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| 48 | vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
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| 49 | for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
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| 50 | (*AtomRunner)->x.ScaleAll(x);
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| 51 | }
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[84c494] | 52 |
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| 53 | Matrix M = World::getInstance().getDomain().getM();
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[082215] | 54 | Matrix scale;
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| 55 |
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[97ebf8] | 56 | for (int i=0;i<NDIM;i++) {
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[082215] | 57 | scale.at(i,i) = x[i];
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[97ebf8] | 58 | }
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[082215] | 59 | M *= scale;
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| 60 | World::getInstance().setDomain(M);
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[97ebf8] | 61 |
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| 62 | delete dialog;
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| 63 | return Action::success;
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| 64 | } else {
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| 65 | delete dialog;
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| 66 | return Action::failure;
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| 67 | }
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| 68 | }
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| 69 |
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| 70 | Action::state_ptr WorldScaleBoxAction::performUndo(Action::state_ptr _state) {
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| 71 | // ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
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| 72 |
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| 73 | return Action::failure;
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| 74 | // string newName = state->mol->getName();
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| 75 | // state->mol->setName(state->lastName);
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| 76 | //
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| 77 | // return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
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| 78 | }
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| 79 |
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| 80 | Action::state_ptr WorldScaleBoxAction::performRedo(Action::state_ptr _state){
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| 81 | return Action::failure;
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| 82 | }
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| 83 |
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| 84 | bool WorldScaleBoxAction::canUndo() {
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| 85 | return false;
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| 86 | }
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| 87 |
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| 88 | bool WorldScaleBoxAction::shouldUndo() {
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| 89 | return false;
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| 90 | }
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| 91 |
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| 92 | const string WorldScaleBoxAction::getName() {
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| 93 | return NAME;
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| 94 | }
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