source: src/Actions/AtomAction/SaveSelectedAtomsAction.cpp@ b9c69d

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 b9c69d was be21fa, checked in by Frederik Heber <heber@…>, 13 years ago

Moved getParametersfromValueStorage() call from each single Action into base class Action::call().

  • Property mode set to 100644
File size: 2.6 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.
[bcf653]5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
[03bb99]8/*
[fe6f20]9 * SaveSelectedAtomsAction.cpp
[03bb99]10 *
11 * Created on: May 8, 2010
12 * Author: heber
13 */
14
[bf3817]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[ad011c]20#include "CodePatterns/MemDebug.hpp"
[112b09]21
[ad011c]22#include "CodePatterns/Log.hpp"
23#include "CodePatterns/Verbose.hpp"
[cabb46]24#include "Parser/FormatParserStorage.hpp"
[03bb99]25
26#include <iostream>
27#include <string>
28
[cabb46]29#include <boost/filesystem/fstream.hpp>
30
[fe6f20]31#include "SaveSelectedAtomsAction.hpp"
[ce8755]32
[ce7fdc]33using namespace MoleCuilder;
34
[1fd675]35// and construct the stuff
[fe6f20]36#include "SaveSelectedAtomsAction.def"
[1fd675]37#include "Action_impl_pre.hpp"
38/** =========== define the function ====================== */
[fe6f20]39Action::state_ptr AtomSaveSelectedAtomsAction::performCall() {
[47d041]40 LOG(1, "Storing selected atoms to file " << params.filename << ".");
[cabb46]41
42 // extract suffix
43 std::string FilenameSuffix;
44 std::string FilenamePrefix;
45 if (params.filename.has_filename()) {
46 // get suffix
[632a52]47#if BOOST_VERSION >= 104600
48 FilenameSuffix = params.filename.extension().string().substr(1); // remove the prefixed "."
49 FilenamePrefix = params.filename.stem().string();
50#else
51 FilenameSuffix = params.filename.extension().substr(1); // remove the prefixed "."
52 FilenamePrefix = params.filename.stem();
53#endif
[cabb46]54 } else {
[47d041]55 ELOG(1, "Output file does not have a suffix, cannot recognize format.");
[cabb46]56 return Action::failure;
57 }
58
59 // store file
60 // parse the file
61 boost::filesystem::ofstream output;
62 output.open(params.filename);
[e4afb4]63 if (!output.fail()) {
[fe6f20]64 FormatParserStorage::getInstance().saveSelectedAtoms(output, FilenameSuffix);
[e4afb4]65 } else {
[47d041]66 ELOG(1, "Could not open file " << params.filename << ".");
[e4afb4]67 }
[ce8755]68 output.close();
[cabb46]69
[fc5c3a]70 return Action::success;
[03bb99]71}
72
[fe6f20]73Action::state_ptr AtomSaveSelectedAtomsAction::performUndo(Action::state_ptr _state) {
[03bb99]74// ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get());
[808fd3]75
76 return Action::failure;
[03bb99]77// string newName = state->mol->getName();
78// state->mol->setName(state->lastName);
79//
80// return Action::state_ptr(new ParserSaveXyzState(state->mol,newName));
[808fd3]81}
82
[fe6f20]83Action::state_ptr AtomSaveSelectedAtomsAction::performRedo(Action::state_ptr _state){
[808fd3]84 return Action::failure;
[03bb99]85// // Undo and redo have to do the same for this action
86// return performUndo(_state);
[808fd3]87}
[03bb99]88
[fe6f20]89bool AtomSaveSelectedAtomsAction::canUndo() {
[03bb99]90 return false;
91}
92
[fe6f20]93bool AtomSaveSelectedAtomsAction::shouldUndo() {
[03bb99]94 return false;
95}
[1fd675]96/** =========== end of function ====================== */
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