source: src/Actions/MoleculeAction/SaveTemperatureAction.cpp@ 6d6b54

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 6d6b54 was 112b09, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added #include "Helpers/MemDebug.hpp" to all .cpp files

  • Property mode set to 100644
File size: 2.6 KB
Line 
1/*
2 * SaveTemperatureAction.cpp
3 *
4 * Created on: May 10, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
11
12#include <iostream>
13#include <fstream>
14#include <string>
15
16using namespace std;
17
18#include "UIElements/UIFactory.hpp"
19#include "UIElements/Dialog.hpp"
20#include "Actions/MapOfActions.hpp"
21
22#include "atom.hpp"
23#include "log.hpp"
24#include "molecule.hpp"
25#include "verbose.hpp"
26#include "World.hpp"
27
28/****** MoleculeSaveTemperatureAction *****/
29
30// memento to remember the state when undoing
31
32//class MoleculeSaveTemperatureState : public ActionState {
33//public:
34// MoleculeSaveTemperatureState(molecule* _mol,std::string _lastName) :
35// mol(_mol),
36// lastName(_lastName)
37// {}
38// molecule* mol;
39// std::string lastName;
40//};
41
42const char MoleculeSaveTemperatureAction::NAME[] = "save-temperature";
43
44MoleculeSaveTemperatureAction::MoleculeSaveTemperatureAction() :
45 Action(NAME)
46{}
47
48MoleculeSaveTemperatureAction::~MoleculeSaveTemperatureAction()
49{}
50
51Action::state_ptr MoleculeSaveTemperatureAction::performCall() {
52 string filename;
53 Dialog *dialog = UIFactory::getInstance().makeDialog();
54 molecule *mol = NULL;
55
56 dialog->queryString(NAME, &filename, MapOfActions::getInstance().getDescription(NAME));
57 dialog->queryMolecule("molecule-by-id", &mol, MapOfActions::getInstance().getDescription("molecule-by-id"));
58
59 if(dialog->display()) {
60 DoLog(1) && (Log() << Verbose(1) << "Storing temperatures in " << filename << "." << endl);
61 ofstream output;
62 output.open(filename.c_str(), ios::trunc);
63 if (output.fail() || !mol->OutputTemperatureFromTrajectories((ofstream * const) &output, 0, mol->MDSteps))
64 DoLog(2) && (Log() << Verbose(2) << "File could not be written." << endl);
65 else
66 DoLog(2) && (Log() << Verbose(2) << "File stored." << endl);
67 output.close();
68 delete dialog;
69 return Action::success;
70 }
71 delete dialog;
72 return Action::failure;
73}
74
75Action::state_ptr MoleculeSaveTemperatureAction::performUndo(Action::state_ptr _state) {
76// MoleculeSaveTemperatureState *state = assert_cast<MoleculeSaveTemperatureState*>(_state.get());
77
78// string newName = state->mol->getName();
79// state->mol->setName(state->lastName);
80
81 return Action::failure;
82}
83
84Action::state_ptr MoleculeSaveTemperatureAction::performRedo(Action::state_ptr _state){
85 // Undo and redo have to do the same for this action
86 return performUndo(_state);
87}
88
89bool MoleculeSaveTemperatureAction::canUndo() {
90 return false;
91}
92
93bool MoleculeSaveTemperatureAction::shouldUndo() {
94 return false;
95}
96
97const string MoleculeSaveTemperatureAction::getName() {
98 return NAME;
99}
Note: See TracBrowser for help on using the repository browser.