source: src/Actions/ParserAction/SetMpqcParametersAction.cpp@ 025048

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 Candidate_v1.7.0 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 025048 was ce7fdc, checked in by Frederik Heber <heber@…>, 14 years ago

HUGE: All Action-related codes resides now in namespace MoleCuilder.

  • removed all namespace std in Actions..., replaced by MoleCuilder.
  • Property mode set to 100644
File size: 2.3 KB
Line 
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
8/*
9 * SetMpqcParametersAction.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#include "Parser/MpqcParser.hpp"
26#include "Parser/MpqcParser_Parameters.hpp"
27
28#include <iostream>
29#include <string>
30
31#include "SetMpqcParametersAction.hpp"
32
33using namespace MoleCuilder;
34
35// and construct the stuff
36#include "SetMpqcParametersAction.def"
37#include "Action_impl_pre.hpp"
38/** =========== define the function ====================== */
39Action::state_ptr ParserSetMpqcParametersAction::performCall() {
40 MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
41
42 std::stringstream oldparamstream;
43 oldparamstream << mpqc;
44 // obtain information
45 getParametersfromValueStorage();
46 std::stringstream newparamstream(params.newparams);
47 newparamstream >> mpqc;
48
49 return Action::state_ptr(new ParserSetMpqcParametersState(oldparamstream.str(), params));
50}
51
52Action::state_ptr ParserSetMpqcParametersAction::performUndo(Action::state_ptr _state) {
53 ParserSetMpqcParametersState *state = assert_cast<ParserSetMpqcParametersState*>(_state.get());
54
55 MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
56 std::stringstream oldparamstream(state->oldparams);
57 oldparamstream >> mpqc;
58
59 return Action::state_ptr(_state);
60}
61
62Action::state_ptr ParserSetMpqcParametersAction::performRedo(Action::state_ptr _state){
63 ParserSetMpqcParametersState *state = assert_cast<ParserSetMpqcParametersState*>(_state.get());
64
65 MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
66 std::stringstream newparamstream(state->params.newparams);
67 newparamstream >> mpqc;
68
69 return Action::state_ptr(_state);
70}
71
72bool ParserSetMpqcParametersAction::canUndo() {
73 return true;
74}
75
76bool ParserSetMpqcParametersAction::shouldUndo() {
77 return true;
78}
79/** =========== end of function ====================== */
Note: See TracBrowser for help on using the repository browser.