source: src/Actions/MoleculeAction/BondFileAction.cpp@ 56f73b

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 56f73b was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * BondFileAction.cpp
10 *
11 * Created on: May 10, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "CodePatterns/Log.hpp"
23#include "molecule.hpp"
24#include "CodePatterns/Verbose.hpp"
25#include "World.hpp"
26
27#include <iostream>
28#include <fstream>
29#include <string>
30
31using namespace std;
32
33#include "Actions/MoleculeAction/BondFileAction.hpp"
34
35// and construct the stuff
36#include "BondFileAction.def"
37#include "Action_impl_pre.hpp"
38/** =========== define the function ====================== */
39Action::state_ptr MoleculeBondFileAction::performCall() {
40 molecule *mol = NULL;
41
42 // obtain information
43 getParametersfromValueStorage();
44
45 if(World::getInstance().countSelectedMolecules() == 1) {
46 mol = World::getInstance().beginMoleculeSelection()->second;
47 DoLog(0) && (Log() << Verbose(0) << "Parsing bonds from " << params.bondfile << "." << endl);
48 ifstream input(params.bondfile.string().c_str());
49 mol->CreateAdjacencyListFromDbondFile(&input);
50 input.close();
51 return Action::success;
52 } else
53 return Action::failure;
54}
55
56Action::state_ptr MoleculeBondFileAction::performUndo(Action::state_ptr _state) {
57// MoleculeBondFileState *state = assert_cast<MoleculeBondFileState*>(_state.get());
58
59// string newName = state->mol->getName();
60// state->mol->setName(state->lastName);
61
62 return Action::failure;
63}
64
65Action::state_ptr MoleculeBondFileAction::performRedo(Action::state_ptr _state){
66 // Undo and redo have to do the same for this action
67 return performUndo(_state);
68}
69
70bool MoleculeBondFileAction::canUndo() {
71 return false;
72}
73
74bool MoleculeBondFileAction::shouldUndo() {
75 return false;
76}
77/** =========== end of function ====================== */
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