source: src/Actions/ActionRegistry.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 066442, checked in by Frederik Heber <heber@…>, 10 years ago

Added TranslateMolecule action.

  • added translate-molecule to userguide.
  • added translate-miolecule regression tests.
  • TranslateAtoms now has extra option position.
  • Property mode set to 100644
File size: 8.3 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 * Copyright (C) 2013 Frederik Heber. All rights reserved.
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/>.
22 */
23
24/*
25 * Registry<Action>.cpp
26 *
27 * Created on: Jan 7, 2010
28 * Author: crueger
29 */
30
31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
36#include "CodePatterns/MemDebug.hpp"
37
38#include "CodePatterns/Assert.hpp"
39
40#include "Actions/ActionRegistry.hpp"
41#include "Actions/OptionRegistry.hpp"
42#include "Actions/OptionTrait.hpp"
43#include "CodePatterns/Registry_impl.hpp"
44
45#include "GlobalListOfActions.hpp"
46
47#include "AllActionHeaders.hpp"
48
49#include <boost/preprocessor/iteration/local.hpp>
50#include <boost/preprocessor/seq/elem.hpp>
51#include <boost/preprocessor/seq/size.hpp>
52
53using namespace MoleCuilder;
54
55// static entities
56bool ActionRegistry::completely_instatiated = false;
57
58/** Constructor for class ActionRegistry.
59 */
60ActionRegistry::ActionRegistry()
61{
62 //std::cout << "ActionRegistry::ActionRegistry() called, instance is " << this << "." << std::endl;
63 fillRegistry();
64 fillOptionRegistry();
65 completely_instatiated = true;
66}
67
68/** Destructor for class ActionRegistry.
69 */
70ActionRegistry::~ActionRegistry()
71{
72 // first unregister all their options
73 clearOptionRegistry();
74
75 // add all MakroActions: PLEASE adhere to the alphabetical ordering
76 {
77 MakroAction * presentAction =
78 dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
79 ASSERT( presentAction != NULL,
80 "ActionRegistry::fillRegistry() - makro action has not been registered.");
81 presentAction->unprepare(*this);
82 }
83 {
84 MakroAction * presentAction =
85 dynamic_cast<MakroAction *>(getActionByName("optimize-structure"));
86 ASSERT( presentAction != NULL,
87 "ActionRegistry::fillRegistry() - makro action has not been registered.");
88 presentAction->unprepare(*this);
89 }
90 {
91 MakroAction * presentAction =
92 dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
93 ASSERT( presentAction != NULL,
94 "ActionRegistry::fillRegistry() - makro action has not been registered.");
95 presentAction->unprepare(*this);
96 }
97 {
98 MakroAction * presentAction =
99 dynamic_cast<MakroAction *>(getActionByName("translate-molecules"));
100 ASSERT( presentAction != NULL,
101 "ActionRegistry::fillRegistry() - makro action has not been registered.");
102 presentAction->unprepare(*this);
103 }
104
105 //std::cout << "ActionRegistry::~ActionRegistry() called, instance is " << this << "." << std::endl;
106 cleanup();
107}
108
109
110/** Instantiates each existing Action.
111 *
112 */
113void ActionRegistry::fillRegistry()
114{
115#define instance_print(z,n,list) \
116 { \
117 Action * presentAction = new \
118 BOOST_PP_CAT(BOOST_PP_SEQ_ELEM(n, list), Action) \
119 (); \
120 registerInstance(presentAction); \
121 }
122#define BOOST_PP_LOCAL_MACRO(n) instance_print(~, n, GLOBALLISTOFACTIONS)
123#define BOOST_PP_LOCAL_LIMITS (0, BOOST_PP_DEC(BOOST_PP_SEQ_SIZE(GLOBALLISTOFACTIONS)))
124#include BOOST_PP_LOCAL_ITERATE()
125#undef instance_print
126
127 // now prepare each macro action that require presence of all primitive ones
128 {
129 MakroAction * presentAction =
130 dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
131 ASSERT( presentAction != NULL,
132 "ActionRegistry::fillRegistry() - makro action has not been registered.");
133 presentAction->prepare(*this);
134 }
135 {
136 MakroAction * presentAction =
137 dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
138 ASSERT( presentAction != NULL,
139 "ActionRegistry::fillRegistry() - makro action has not been registered.");
140 presentAction->prepare(*this);
141 }
142 {
143 MakroAction * presentAction =
144 dynamic_cast<MakroAction *>(getActionByName("optimize-structure"));
145 ASSERT( presentAction != NULL,
146 "ActionRegistry::fillRegistry() - makro action has not been registered.");
147 presentAction->prepare(*this);
148 }
149 {
150 MakroAction * presentAction =
151 dynamic_cast<MakroAction *>(getActionByName("translate-molecules"));
152 ASSERT( presentAction != NULL,
153 "ActionRegistry::fillRegistry() - makro action has not been registered.");
154 presentAction->prepare(*this);
155 }
156}
157
158/** Registers every existing Action's option with the OptionRegistry.
159 *
160 */
161void ActionRegistry::fillOptionRegistry() const
162{
163 for (const_iterator iter = getBeginIter(); iter != getEndIter(); ++iter) {
164 // register with OptionRegistry
165 Action &currenAction = *(iter->second);
166 for (ActionTrait::options_const_iterator optioniter = currenAction.Traits.getBeginIter();
167 optioniter != currenAction.Traits.getEndIter();
168 ++optioniter) {
169 // options may have been re-used by other Actions, so check beforehand whether adding is needed
170 if (!OptionRegistry::getInstance().isOptionPresentByName((optioniter->first))) {
171 OptionRegistry::getInstance().registerInstance(optioniter->second);
172 } else { // if present, ASSERT that types coincide
173#ifndef NDEBUG
174 OptionTrait const * const PresentOption = OptionRegistry::getInstance().getOptionByName(optioniter->first);
175#endif
176 ASSERT(PresentOption->getType() == optioniter->second->getType(),
177 ("Action::Action() - option to add "+
178 std::string(optioniter->first)+
179 " of Action "+
180 std::string(currenAction.getName())+
181 " is already present with different type: "
182 +toString(PresentOption->getType())+" != "+toString(optioniter->second->getType())
183 )
184 );
185 ASSERT(PresentOption->getDefaultValue() == optioniter->second->getDefaultValue(),
186 ("Action::Action() - option to add "+
187 std::string(optioniter->first)+
188 " of Action "+
189 std::string(currenAction.getName())+
190 " is already present with different default value: "
191 +PresentOption->getDefaultValue()+" != "+optioniter->second->getDefaultValue()
192 )
193 );
194 ASSERT(PresentOption->getShortForm() == optioniter->second->getShortForm(),
195 ("Action::Action() - option to add "+
196 std::string(optioniter->first)+
197 " of Action "+
198 std::string(currenAction.getName())+
199 " is already present with different short form: "
200 +PresentOption->getShortForm()+" != "+optioniter->second->getShortForm()
201 )
202 );
203 }
204 }
205 }
206}
207
208/** Unregisters every existing Action's option from OptionRegistry.
209 *
210 */
211void ActionRegistry::clearOptionRegistry() const
212{
213 for (const_iterator iter = getBeginIter(); iter != getEndIter(); ++iter) {
214 Action &currenAction = *(iter->second);
215 for (ActionTrait::options_const_iterator optioniter = currenAction.Traits.getBeginIter();
216 optioniter != currenAction.Traits.getEndIter();
217 ++optioniter) {
218 // unregister option if still registered
219 if(OptionRegistry::getInstance().isOptionPresentByName((optioniter->first)))
220 if (OptionRegistry::getInstance().getOptionByName((optioniter->first)) == optioniter->second) {
221 OptionRegistry::getInstance().unregisterInstance(optioniter->second);
222 }
223 }
224 }
225}
226
227/** Just passes on call to Registry<Action>::getByName().
228 * \param name name of Action
229 * \return pointer to Action
230 */
231Action* ActionRegistry::getActionByName(const std::string &name)
232{
233 return getByName(name);
234}
235
236/** Just passes on call to Registry<Action>::isPresentByName().
237 * \param name name of Action
238 * \return true - Action instance present, false - not
239 */
240bool ActionRegistry::isActionPresentByName(const std::string &name) const
241{
242 return isPresentByName(name);
243}
244
245
246CONSTRUCT_REGISTRY(Action)
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