source: src/Actions/ManipulateAtomsProcess.cpp@ fae462

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 fae462 was c09f94, checked in by Frederik Heber <heber@…>, 11 years ago

Transformed FragmentationAutomationAction into a Process.

  • Removed MaxSteps parameter in Process' cstor (MaxSteps is not a const member anyway).
  • Action preprocessor magic knows new token BASECLASS by which derivation may be switche from Action to Process (defaults to Action).
  • FragmentationAutomationAction::performCall() uses start(), stop(), and setMaxSteps().
  • Property mode set to 100644
File size: 2.8 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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/>.
21 */
22
23/*
24 * ManipulateAtomsProcess.cpp
25 *
26 * Created on: Feb 18, 2010
27 * Author: crueger
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include "CodePatterns/MemDebug.hpp"
36
37#include "ManipulateAtomsProcess.hpp"
38
39#include <iostream>
40
41#include "World.hpp"
42#include "CodePatterns/Assert.hpp"
43
44using namespace MoleCuilder;
45
46ManipulateAtomsProcess::ManipulateAtomsProcess(
47 boost::function<void(atom*)> _operation,
48 AtomDescriptor _descr,
49 const ActionTrait &_trait) :
50 Process(_trait),
51 descr(_descr),
52 operation(_operation)
53{}
54
55ManipulateAtomsProcess::~ManipulateAtomsProcess()
56{}
57
58Dialog* ManipulateAtomsProcess::fillDialog(Dialog *dialog){
59 ASSERT(dialog,"No Dialog given when filling action dialog");
60 return dialog;
61}
62
63ActionState::ptr ManipulateAtomsProcess::performCall(){
64 World::getInstance().doManipulate(this);
65 return Action::success;
66}
67
68ActionState::ptr ManipulateAtomsProcess::performUndo(ActionState::ptr){
69 ASSERT(0,"Undo called for a ManipulateAtomsProcess");
70 return Action::success;
71}
72
73ActionState::ptr ManipulateAtomsProcess::performRedo(ActionState::ptr){
74 ASSERT(0,"Redo called for a ManipulateAtomsProcess");
75 return Action::success;
76}
77
78bool ManipulateAtomsProcess::canUndo(){
79 return false;
80}
81
82bool ManipulateAtomsProcess::shouldUndo(){
83 return true;
84}
85
86void ManipulateAtomsProcess::outputAsCLI(std::ostream &ost) const
87{}
88
89void ManipulateAtomsProcess::outputAsPython(std::ostream &ost, const std::string &prefix) const
90{}
91
92void ManipulateAtomsProcess::doManipulate(World *world){
93 setMaxSteps(world->numAtoms());
94 start();
95 for(World::internal_AtomIterator
96 iter=world->getAtomIter_internal(descr);
97 iter!=world->atomEnd_internal();
98 ++iter){
99
100 setCurrStep(iter.getCount());
101 operation(*iter);
102 }
103 stop();
104}
105
106Action* ManipulateAtomsProcess::clone(enum QueryOptions flag) const
107{
108 if (flag == Interactive)
109 return new ManipulateAtomsProcess(operation, descr, Traits);
110 else
111 return new ManipulateAtomsProcess(*this);
112}
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