source: src/Actions/CmdAction/BondLengthTableAction.cpp@ 36166d

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 36166d was 55240c4, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'stable' into PcpAndMpqcParser

Conflicts:

molecuilder/src/Makefile.am

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File size: 2.5 KB
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1/*
2 * BondLengthTableAction.cpp
3 *
4 * Created on: May 9, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/CmdAction/BondLengthTableAction.hpp"
11#include "bondgraph.hpp"
12#include "config.hpp"
13#include "log.hpp"
14#include "verbose.hpp"
15#include "World.hpp"
16
17#include <iostream>
18#include <string>
19
20using namespace std;
21
22#include "UIElements/UIFactory.hpp"
23#include "UIElements/Dialog.hpp"
24#include "Actions/MapOfActions.hpp"
25
26const char CommandLineBondLengthTableAction::NAME[] = "bond-table";
27
28CommandLineBondLengthTableAction::CommandLineBondLengthTableAction() :
29 Action(NAME)
30{}
31
32CommandLineBondLengthTableAction::~CommandLineBondLengthTableAction()
33{}
34
35Action::state_ptr CommandLineBondLengthTableAction::performCall() {
36 ostringstream usage;
37 string BondGraphFileName;
38 Dialog *dialog = UIFactory::getInstance().makeDialog();
39
40 config *configuration = World::getInstance().getConfig();
41 dialog->queryString(NAME, &BondGraphFileName, MapOfActions::getInstance().getDescription(NAME));
42
43 if(dialog->display()) {
44 DoLog(0) && (Log() << Verbose(0) << "Using " << BondGraphFileName << " as bond length table." << endl);
45 delete dialog;
46 } else {
47 delete dialog;
48 return Action::failure;
49 }
50
51 if (configuration->BG == NULL) {
52 configuration->BG = new BondGraph(configuration->GetIsAngstroem());
53 if ((!BondGraphFileName.empty()) && (configuration->BG->LoadBondLengthTable(BondGraphFileName))) {
54 DoLog(0) && (Log() << Verbose(0) << "Bond length table loaded successfully." << endl);
55 return Action::success;
56 } else {
57 DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
58 return Action::failure;
59 }
60 } else {
61 DoLog(0) && (Log() << Verbose(0) << "Bond length table already present." << endl);
62 return Action::failure;
63 }
64}
65
66Action::state_ptr CommandLineBondLengthTableAction::performUndo(Action::state_ptr _state) {
67// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
68
69 return Action::failure;
70// string newName = state->mol->getName();
71// state->mol->setName(state->lastName);
72//
73// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
74}
75
76Action::state_ptr CommandLineBondLengthTableAction::performRedo(Action::state_ptr _state){
77 return Action::failure;
78}
79
80bool CommandLineBondLengthTableAction::canUndo() {
81 return false;
82}
83
84bool CommandLineBondLengthTableAction::shouldUndo() {
85 return false;
86}
87
88const string CommandLineBondLengthTableAction::getName() {
89 return NAME;
90}
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