source: src/Actions/GraphAction/SubgraphDissectionAction.cpp@ b5b01e

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 b5b01e was b5b01e, checked in by Frederik Heber <heber@…>, 11 years ago

ActionState extracted into own header file, rename Action::state_ptr -> ActionState::ptr.

  • Property mode set to 100644
File size: 6.2 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[22b786]4 * Copyright (C) 2013 University of Bonn. All rights reserved.
[5aaa43]5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
[94d5ac6]6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]22 */
23
[97ebf8]24/*
25 * SubgraphDissectionAction.cpp
26 *
[22b786]27 * Created on: Mar 1, 2013
[97ebf8]28 * Author: heber
29 */
30
[bf3817]31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
[ad011c]36#include "CodePatterns/MemDebug.hpp"
[112b09]37
[22b786]38#include "CodePatterns/Chronos.hpp"
[d74077]39
[22b786]40#include "Actions/GraphAction/CreateAdjacencyAction.hpp"
41#include "Actions/GraphAction/DestroyAdjacencyAction.hpp"
42#include "Actions/GraphAction/UpdateMoleculesAction.hpp"
43#include "Actions/GraphAction/SubgraphDissectionAction.hpp"
[628577]44#include "Actions/ActionQueue.hpp"
[ed3944]45#include "Actions/ActionRegistry.hpp"
[97ebf8]46
[22b786]47#include "Descriptors/AtomDescriptor.hpp"
[97ebf8]48
[22b786]49#include "SubgraphDissectionAction.def"
[faa1c9]50
[22b786]51// some derived names: if CATEGORY is not given, we don't prefix with it
52#ifdef CATEGORY
53#define ACTION BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Action))
54#define COMMAND BOOST_PP_CAT(CATEGORY, ACTIONNAME)
55#define PARAMS BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Parameters))
56#else
57#define ACTION BOOST_PP_CAT(ACTIONNAME, Action)
58#define COMMAND ACTIONNAME
59#define PARAMS BOOST_PP_CAT(ACTIONNAME, Parameters)
60#endif
61// check if no lists given
62#ifndef paramtypes
63#define MAXPARAMTYPES 0
64#else
65#define MAXPARAMTYPES BOOST_PP_SEQ_SIZE(paramtypes)
66#endif
67#ifndef paramdefaults
68#define MAXPARAMDEFAULTS 0
69#else
70#define MAXPARAMDEFAULTS BOOST_PP_SEQ_SIZE(paramdefaults)
71#endif
[1015fd]72
[22b786]73namespace MoleCuilder {
[ce7fdc]74
[22b786]75// static instances
76ActionSequence GraphSubgraphDissectionAction::actions;
77bool GraphSubgraphDissectionAction::isPrepared = false;
78
79GraphSubgraphDissectionAction::GraphSubgraphDissectionAction() :
80 MakroAction(ActionTraits< GraphSubgraphDissectionAction >(), actions, false)
81{}
82
83GraphSubgraphDissectionAction::~GraphSubgraphDissectionAction()
84{}
85
86void GraphSubgraphDissectionAction::prepare(ActionRegistry &AR)
87{
88 actions.addAction(AR.getActionByName(std::string("destroy-adjacency")));
89 actions.addAction(AR.getActionByName(std::string("create-adjacency")));
90 actions.addAction(AR.getActionByName(std::string("update-molecules")));
91 isPrepared = true;
92}
93
94void GraphSubgraphDissectionAction::unprepare(ActionRegistry &AR)
95{
96 // empty sequence
97 while (actions.removeLastAction() != NULL);
98 isPrepared = false;
99}
100
101void reselectAtoms(const std::vector<atom *> &selected_atoms)
102{
103 World::getInstance().clearAtomSelection();
104 for (std::vector<atom *>::const_iterator iter = selected_atoms.begin();
105 iter != selected_atoms.end();
106 ++iter)
107 World::getInstance().selectAtom(*iter);
108}
109
[b5b01e]110ActionState::ptr GraphSubgraphDissectionAction::performCall(){
[22b786]111 // we need to "emulate" that all atoms have been selected without destroying
112 // current selection
113 Chronos::getInstance().startTiming(TOKEN);
114 const std::vector<atom *> selected_atoms = World::getInstance().getSelectedAtoms();
115 World::getInstance().selectAllAtoms(AllAtoms());
[b5b01e]116 ActionState::ptr state(MakroAction::performCall());
[22b786]117 reselectAtoms(selected_atoms);
118 Chronos::getInstance().endTiming(TOKEN);
119
120 return state;
[97ebf8]121}
122
[b5b01e]123ActionState::ptr GraphSubgraphDissectionAction::performUndo(ActionState::ptr _state) {
[22b786]124 // we need to "emulate" that all atoms have been selected without destroying
125 // current selection
126 const std::vector<atom *> selected_atoms = World::getInstance().getSelectedAtoms();
127 World::getInstance().selectAllAtoms(AllAtoms());
[b5b01e]128 ActionState::ptr state(MakroAction::performUndo(_state));
[22b786]129 reselectAtoms(selected_atoms);
130
131 return state;
[97ebf8]132}
133
[b5b01e]134ActionState::ptr GraphSubgraphDissectionAction::performRedo(ActionState::ptr _state){
[22b786]135 // we need to "emulate" that all atoms have been selected without destroying
136 // current selection
137 const std::vector<atom *> selected_atoms = World::getInstance().getSelectedAtoms();
138 World::getInstance().selectAllAtoms(AllAtoms());
[b5b01e]139 ActionState::ptr state(MakroAction::performRedo(_state));
[22b786]140 reselectAtoms(selected_atoms);
141
142 return state;
[97ebf8]143}
144
[22b786]145// =========== command for calling action directly ===========
146void COMMAND(
147#if defined paramtypes && defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
148#define BOOST_PP_LOCAL_MACRO(n) type_list(~, n, paramtypes, paramreferences)
149#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
150#include BOOST_PP_LOCAL_ITERATE()
151#endif
152)
153{
[1d3563]154 ACTION *ToCall = dynamic_cast<ACTION*>(ActionQueue::getInstance().getActionByName( TOKEN )); //->clone(params);
[22b786]155 //ACTION::PARAMS params;
156#if defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
157#define BOOST_PP_LOCAL_MACRO(n) value_print(~, n, paramreferences, ToCall->params.)
158#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
159#include BOOST_PP_LOCAL_ITERATE()
160#endif
161 ToCall->call(Action::NonInteractive);
162};
163
164void BOOST_PP_CAT( COMMAND, _stringargs)(
165#if defined paramtypes && defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
166#define BOOST_PP_LOCAL_MACRO(n) type_list(~, n, BOOST_PP_SEQ_TRANSFORM( type2string, , paramtypes), paramreferences)
167#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
168#include BOOST_PP_LOCAL_ITERATE()
169#endif
170 ) {
[1d3563]171 ACTION *ToCall = dynamic_cast<ACTION*>(ActionQueue::getInstance().getActionByName( TOKEN )); //->clone(params);
[22b786]172 //ACTION::PARAMS params;
173#if defined paramtypes && defined paramtypes && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
174#define BOOST_PP_LOCAL_MACRO(n) valuetype_print(~, n, paramreferences, paramtypes, ToCall->params. )
175#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
176#include BOOST_PP_LOCAL_ITERATE()
177#endif
178 ToCall->call(MoleCuilder::Action::NonInteractive);
179};
[97ebf8]180
181}
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