source: src/Actions/MoleculeAction/SaveAction.cpp@ dc031c

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 dc031c 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: 2.5 KB
RevLine 
[bcf653]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
[03bb99]8/*
[cabb46]9 * SaveAction.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
[03bb99]31using namespace std;
32
[cabb46]33#include "SaveAction.hpp"
[ce8755]34
[1fd675]35// and construct the stuff
[cabb46]36#include "SaveAction.def"
[1fd675]37#include "Action_impl_pre.hpp"
38/** =========== define the function ====================== */
[cabb46]39Action::state_ptr MoleculeSaveAction::performCall() {
[1fd675]40 // obtain information
41 getParametersfromValueStorage();
[ce8755]42
[cabb46]43 DoLog(1) && (Log() << Verbose(1) << "Storing world to file " << params.filename << "." << endl);
44
45 // extract suffix
46 std::string FilenameSuffix;
47 std::string FilenamePrefix;
48 if (params.filename.has_filename()) {
49 // get suffix
50 FilenameSuffix = params.filename.extension().substr(1); // remove the prefixed "."
51 FilenamePrefix = params.filename.stem();
52 } else {
53 DoeLog(1) && (eLog() << Verbose(1) << "Output file does not have a suffix, cannot recognize format." << endl);
54 return Action::failure;
55 }
56
57 // store file
58 // parse the file
59 boost::filesystem::ofstream output;
60 output.open(params.filename);
[e4afb4]61 if (!output.fail()) {
[fc5c3a]62 FormatParserStorage::getInstance().saveSelectedMolecules(output, FilenameSuffix);
[e4afb4]63 } else {
64 DoeLog(1) && (eLog() << Verbose(1) << "Could not open file " << params.filename << "." << endl);
65 }
[ce8755]66 output.close();
[cabb46]67
[fc5c3a]68 return Action::success;
[03bb99]69}
70
[cabb46]71Action::state_ptr MoleculeSaveAction::performUndo(Action::state_ptr _state) {
[03bb99]72// ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get());
[808fd3]73
74 return Action::failure;
[03bb99]75// string newName = state->mol->getName();
76// state->mol->setName(state->lastName);
77//
78// return Action::state_ptr(new ParserSaveXyzState(state->mol,newName));
[808fd3]79}
80
[cabb46]81Action::state_ptr MoleculeSaveAction::performRedo(Action::state_ptr _state){
[808fd3]82 return Action::failure;
[03bb99]83// // Undo and redo have to do the same for this action
84// return performUndo(_state);
[808fd3]85}
[03bb99]86
[cabb46]87bool MoleculeSaveAction::canUndo() {
[03bb99]88 return false;
89}
90
[cabb46]91bool MoleculeSaveAction::shouldUndo() {
[03bb99]92 return false;
93}
[1fd675]94/** =========== end of function ====================== */
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