source: src/Actions/AtomAction/SaveSelectedAtomsAction.cpp@ 9e4655

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 9e4655 was b5b01e, checked in by Frederik Heber <heber@…>, 11 years ago

ActionState extracted into own header file, rename Action::state_ptr -> ActionState::ptr.

  • Property mode set to 100644
File size: 3.1 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[03bb99]23/*
[fe6f20]24 * SaveSelectedAtomsAction.cpp
[03bb99]25 *
26 * Created on: May 8, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[ad011c]37#include "CodePatterns/Log.hpp"
38#include "CodePatterns/Verbose.hpp"
[cabb46]39#include "Parser/FormatParserStorage.hpp"
[03bb99]40
41#include <iostream>
42#include <string>
43
[cabb46]44#include <boost/filesystem/fstream.hpp>
45
[fe6f20]46#include "SaveSelectedAtomsAction.hpp"
[ce8755]47
[ce7fdc]48using namespace MoleCuilder;
49
[1fd675]50// and construct the stuff
[fe6f20]51#include "SaveSelectedAtomsAction.def"
[1fd675]52#include "Action_impl_pre.hpp"
53/** =========== define the function ====================== */
[b5b01e]54ActionState::ptr AtomSaveSelectedAtomsAction::performCall() {
[f10b0c]55 LOG(1, "Storing selected atoms to file " << params.filename.get() << ".");
[cabb46]56
57 // extract suffix
58 std::string FilenameSuffix;
59 std::string FilenamePrefix;
[f10b0c]60 if (params.filename.get().has_filename()) {
[cabb46]61 // get suffix
[f10b0c]62 FilenameSuffix = params.filename.get().extension().string().substr(1); // remove the prefixed "."
63 FilenamePrefix = params.filename.get().stem().string();
[cabb46]64 } else {
[47d041]65 ELOG(1, "Output file does not have a suffix, cannot recognize format.");
[cabb46]66 return Action::failure;
67 }
68
69 // store file
70 // parse the file
71 boost::filesystem::ofstream output;
[f10b0c]72 output.open(params.filename.get());
[e4afb4]73 if (!output.fail()) {
[fe6f20]74 FormatParserStorage::getInstance().saveSelectedAtoms(output, FilenameSuffix);
[e4afb4]75 } else {
[f10b0c]76 ELOG(1, "Could not open file " << params.filename.get() << ".");
[e4afb4]77 }
[ce8755]78 output.close();
[cabb46]79
[fc5c3a]80 return Action::success;
[03bb99]81}
82
[b5b01e]83ActionState::ptr AtomSaveSelectedAtomsAction::performUndo(ActionState::ptr _state) {
[03bb99]84// ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get());
[808fd3]85
86 return Action::failure;
[03bb99]87// string newName = state->mol->getName();
88// state->mol->setName(state->lastName);
89//
[b5b01e]90// return ActionState::ptr(new ParserSaveXyzState(state->mol,newName));
[808fd3]91}
92
[b5b01e]93ActionState::ptr AtomSaveSelectedAtomsAction::performRedo(ActionState::ptr _state){
[808fd3]94 return Action::failure;
[03bb99]95// // Undo and redo have to do the same for this action
96// return performUndo(_state);
[808fd3]97}
[03bb99]98
[fe6f20]99bool AtomSaveSelectedAtomsAction::canUndo() {
[03bb99]100 return false;
101}
102
[fe6f20]103bool AtomSaveSelectedAtomsAction::shouldUndo() {
[03bb99]104 return false;
105}
[1fd675]106/** =========== end of function ====================== */
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