Changeset 1fd675 for src/Actions/ParserAction/SaveXyzAction.cpp
- Timestamp:
- Aug 28, 2010, 12:57:56 AM (15 years ago)
- Branches:
- 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
- Children:
- 966e12
- Parents:
- 53d01c
- git-author:
- Frederik Heber <heber@…> (08/26/10 21:05:34)
- git-committer:
- Frederik Heber <heber@…> (08/28/10 00:57:56)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/ParserAction/SaveXyzAction.cpp
r53d01c r1fd675 20 20 #include "Helpers/MemDebug.hpp" 21 21 22 #include "Actions/ParserAction/SaveXyzAction.hpp"23 #include "Actions/ActionRegistry.hpp"24 22 #include "Parser/XyzParser.hpp" 25 23 #include "atom.hpp" … … 31 29 using namespace std; 32 30 33 #include "UIElements/UIFactory.hpp" 34 #include "UIElements/Dialog.hpp" 35 #include "Actions/ValueStorage.hpp" 31 #include "Actions/ParserAction/SaveXyzAction.hpp" 36 32 37 38 /****** ParserSaveXyzAction *****/ 39 40 //// memento to remember the state when undoing 41 // 42 //class ParserSaveXyzState : public ActionState { 43 //public: 44 // ParserSaveXyzState(molecule* _mol,std::string _lastName) : 45 // mol(_mol), 46 // lastName(_lastName) 47 // {} 48 // molecule* mol; 49 // std::string lastName; 50 //}; 51 52 const char ParserSaveXyzAction::NAME[] = "SaveXyz"; 53 54 ParserSaveXyzAction::ParserSaveXyzAction() : 55 Action(NAME) 56 {} 57 58 ParserSaveXyzAction::~ParserSaveXyzAction() 59 {} 60 61 void ParserSaveXyz(std::string &filename) { 62 ValueStorage::getInstance().setCurrentValue(ParserSaveXyzAction::NAME, filename); 63 ActionRegistry::getInstance().getActionByName(ParserSaveXyzAction::NAME)->call(Action::NonInteractive); 64 }; 65 66 void ParserSaveXyzAction::getParametersfromValueStorage() 67 {}; 68 69 Dialog* ParserSaveXyzAction::fillDialog(Dialog *dialog) { 70 ASSERT(dialog,"No Dialog given when filling action dialog"); 71 72 dialog->queryString(NAME, ValueStorage::getInstance().getDescription(NAME)); 73 74 return dialog; 75 } 76 33 // and construct the stuff 34 #include "SaveXyzAction.def" 35 #include "Action_impl_pre.hpp" 36 /** =========== define the function ====================== */ 77 37 Action::state_ptr ParserSaveXyzAction::performCall() { 78 string filename;79 38 XyzParser parser; 80 39 81 ValueStorage::getInstance().queryCurrentValue(NAME, filename); 40 // obtain information 41 getParametersfromValueStorage(); 82 42 83 43 // store xyz file 84 44 ofstream output; 85 output.open( filename.c_str());45 output.open(params.filename.c_str()); 86 46 if (!output.fail()) 87 47 parser.save(&output); … … 117 77 return NAME; 118 78 } 79 /** =========== end of function ====================== */
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