source: src/Actions/AtomAction/SaveSelectedAtomsAction.cpp@ 8453b3

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 8453b3 was f10b0c, checked in by Frederik Heber <heber@…>, 13 years ago

disastrously big and ugly commit

  • using new Parameter<T> classes:
    • Actions
    • Queries (all UIs)
  • TODO:
    • actions crash cause Value is unset
    • no query<BoxVector>
  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * SaveSelectedAtomsAction.cpp
10 *
11 * Created on: May 8, 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 "CodePatterns/Verbose.hpp"
24#include "Parser/FormatParserStorage.hpp"
25
26#include <iostream>
27#include <string>
28
29#include <boost/filesystem/fstream.hpp>
30
31#include "SaveSelectedAtomsAction.hpp"
32
33using namespace MoleCuilder;
34
35// and construct the stuff
36#include "SaveSelectedAtomsAction.def"
37#include "Action_impl_pre.hpp"
38/** =========== define the function ====================== */
39Action::state_ptr AtomSaveSelectedAtomsAction::performCall() {
40 LOG(1, "Storing selected atoms to file " << params.filename.get() << ".");
41
42 // extract suffix
43 std::string FilenameSuffix;
44 std::string FilenamePrefix;
45 if (params.filename.get().has_filename()) {
46 // get suffix
47#if BOOST_VERSION >= 104600
48 FilenameSuffix = params.filename.get().extension().string().substr(1); // remove the prefixed "."
49 FilenamePrefix = params.filename.get().stem().string();
50#else
51 FilenameSuffix = params.filename.get().extension().substr(1); // remove the prefixed "."
52 FilenamePrefix = params.filename.get().stem();
53#endif
54 } else {
55 ELOG(1, "Output file does not have a suffix, cannot recognize format.");
56 return Action::failure;
57 }
58
59 // store file
60 // parse the file
61 boost::filesystem::ofstream output;
62 output.open(params.filename.get());
63 if (!output.fail()) {
64 FormatParserStorage::getInstance().saveSelectedAtoms(output, FilenameSuffix);
65 } else {
66 ELOG(1, "Could not open file " << params.filename.get() << ".");
67 }
68 output.close();
69
70 return Action::success;
71}
72
73Action::state_ptr AtomSaveSelectedAtomsAction::performUndo(Action::state_ptr _state) {
74// ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get());
75
76 return Action::failure;
77// string newName = state->mol->getName();
78// state->mol->setName(state->lastName);
79//
80// return Action::state_ptr(new ParserSaveXyzState(state->mol,newName));
81}
82
83Action::state_ptr AtomSaveSelectedAtomsAction::performRedo(Action::state_ptr _state){
84 return Action::failure;
85// // Undo and redo have to do the same for this action
86// return performUndo(_state);
87}
88
89bool AtomSaveSelectedAtomsAction::canUndo() {
90 return false;
91}
92
93bool AtomSaveSelectedAtomsAction::shouldUndo() {
94 return false;
95}
96/** =========== end of function ====================== */
Note: See TracBrowser for help on using the repository browser.