source: src/World.cpp@ 7dc102

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 7dc102 was 88d586, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added mechanisms that allow reuse of IDs and changing Ids of Atoms

  • Property mode set to 100644
File size: 7.0 KB
Line 
1/*
2 * World.cpp
3 *
4 * Created on: Feb 3, 2010
5 * Author: crueger
6 */
7
8#include "World.hpp"
9
10#include "atom.hpp"
11#include "molecule.hpp"
12#include "periodentafel.hpp"
13#include "Descriptors/AtomDescriptor.hpp"
14#include "Descriptors/AtomDescriptor_impl.hpp"
15#include "Descriptors/MoleculeDescriptor.hpp"
16#include "Descriptors/MoleculeDescriptor_impl.hpp"
17#include "Actions/ManipulateAtomsProcess.hpp"
18
19using namespace std;
20
21/******************************* getter and setter ************************/
22periodentafel *&World::getPeriode(){
23 return periode;
24}
25
26// Atoms
27
28atom* World::getAtom(AtomDescriptor descriptor){
29 return descriptor.find();
30}
31
32vector<atom*> World::getAllAtoms(AtomDescriptor descriptor){
33 return descriptor.findAll();
34}
35
36vector<atom*> World::getAllAtoms(){
37 return getAllAtoms(AllAtoms());
38}
39
40int World::numAtoms(){
41 return atoms.size();
42}
43
44// Molecules
45
46molecule *World::getMolecule(MoleculeDescriptor descriptor){
47 return descriptor.find();
48}
49
50std::vector<molecule*> World::getAllMolecules(MoleculeDescriptor descriptor){
51 return descriptor.findAll();
52}
53
54int World::numMolecules(){
55 return molecules_deprecated->ListOfMolecules.size();
56}
57
58/******************** Methods to change World state *********************/
59
60molecule* World::createMolecule(){
61 OBSERVE;
62 molecule *mol = NULL;
63 mol = NewMolecule();
64 assert(!molecules.count(currMoleculeId));
65 mol->setId(currMoleculeId++);
66 // store the molecule by ID
67 molecules[mol->getId()] = mol;
68 mol->signOn(this);
69 return mol;
70}
71
72void World::destroyMolecule(molecule* mol){
73 OBSERVE;
74 destroyMolecule(mol->getId());
75}
76
77void World::destroyMolecule(moleculeId_t id){
78 OBSERVE;
79 molecule *mol = molecules[id];
80 assert(mol);
81 DeleteMolecule(mol);
82 molecules.erase(id);
83}
84
85
86atom *World::createAtom(){
87 OBSERVE;
88 atomId_t id = getNextAtomId();
89 atom *res = NewAtom(id);
90 res->setWorld(this);
91 // store the atom by ID
92 atoms[res->getId()] = res;
93 return res;
94}
95
96int World::registerAtom(atom *atom){
97 OBSERVE;
98 atomId_t id = getNextAtomId();
99 atom->setId(id);
100 atom->setWorld(this);
101 atoms[atom->getId()] = atom;
102 return atom->getId();
103}
104
105void World::destroyAtom(atom* atom){
106 OBSERVE;
107 int id = atom->getId();
108 destroyAtom(id);
109}
110
111void World::destroyAtom(atomId_t id) {
112 OBSERVE;
113 atom *atom = atoms[id];
114 assert(atom);
115 DeleteAtom(atom);
116 atoms.erase(id);
117 releaseAtomId(id);
118}
119
120bool World::changeAtomId(atomId_t oldId, atomId_t newId, atom* target){
121 OBSERVE;
122 // in case this call did not originate from inside the atom, we redirect it,
123 // to also let it know that it has changed
124 if(!target){
125 target = atoms[oldId];
126 assert(target && "Atom with that ID not found");
127 return target->changeId(newId);
128 }
129 else{
130 if(reserveAtomId(newId)){
131 atoms.erase(oldId);
132 atoms.insert(pair<atomId_t,atom*>(newId,target));
133 return true;
134 }
135 else{
136 return false;
137 }
138 }
139}
140
141ManipulateAtomsProcess* World::manipulateAtoms(boost::function<void(atom*)> op,std::string name,AtomDescriptor descr){
142 return new ManipulateAtomsProcess(op, descr,name,true);
143}
144
145ManipulateAtomsProcess* World::manipulateAtoms(boost::function<void(atom*)> op,std::string name){
146 return manipulateAtoms(op,name,AllAtoms());
147}
148
149/********************* Internal Change methods for double Callback and Observer mechanism ********/
150
151void World::doManipulate(ManipulateAtomsProcess *proc){
152 proc->signOn(this);
153 {
154 OBSERVE;
155 proc->doManipulate(this);
156 }
157 proc->signOff(this);
158}
159/******************************* IDManagement *****************************/
160
161atomId_t World::getNextAtomId(){
162 // see if we can reuse some Id
163 if(atomIdPool.empty()){
164 return currAtomId++;
165 }
166 else{
167 // we give out the first ID from the pool
168 atomId_t id = *(atomIdPool.begin());
169 atomIdPool.erase(id);
170 }
171}
172
173void World::releaseAtomId(atomId_t id){
174 atomIdPool.insert(id);
175 // defragmentation of the pool
176 set<atomId_t>::reverse_iterator iter;
177 // go through all Ids in the pool that lie immediately below the border
178 while(!atomIdPool.empty() && *(atomIdPool.rbegin())==(currAtomId-1)){
179 atomIdPool.erase(--currAtomId);
180 }
181}
182
183bool World::reserveAtomId(atomId_t id){
184 if(id>=currAtomId ){
185 // add all ids between the new one and current border as available
186 for(atomId_t pos=currAtomId; pos<id; ++pos){
187 atomIdPool.insert(pos);
188 }
189 currAtomId=id+1;
190 return true;
191 }
192 else if(atomIdPool.count(id)){
193 atomIdPool.erase(id);
194 return true;
195 }
196 else{
197 // this ID could not be reserved
198 return false;
199 }
200}
201/******************************* Iterators ********************************/
202
203/*
204 * Actual Implementation of the iterators can be found in WorldIterators.cpp
205 */
206
207World::AtomIterator World::getAtomIter(AtomDescriptor descr){
208 return AtomIterator(descr,this);
209}
210
211World::AtomSet::iterator World::atomEnd(){
212 return atoms.end();
213}
214
215World::MoleculeIterator World::getMoleculeIter(MoleculeDescriptor descr){
216 return MoleculeIterator(descr,this);
217}
218
219World::MoleculeSet::iterator World::moleculeEnd(){
220 return molecules.end();
221}
222
223/******************************* Singleton Stuff **************************/
224
225// TODO: Hide boost-thread using Autotools stuff when no threads are used
226World* World::theWorld = 0;
227boost::mutex World::worldLock;
228
229World::World() :
230 periode(new periodentafel),
231 atoms(),
232 currAtomId(0),
233 molecules(),
234 currMoleculeId(0),
235 molecules_deprecated(new MoleculeListClass(this))
236{
237 molecules_deprecated->signOn(this);
238}
239
240World::~World()
241{
242 molecules_deprecated->signOff(this);
243 delete molecules_deprecated;
244 delete periode;
245 MoleculeSet::iterator molIter;
246 for(molIter=molecules.begin();molIter!=molecules.end();++molIter){
247 DeleteMolecule((*molIter).second);
248 }
249 molecules.clear();
250 AtomSet::iterator atIter;
251 for(atIter=atoms.begin();atIter!=atoms.end();++atIter){
252 DeleteAtom((*atIter).second);
253 }
254 atoms.clear();
255}
256
257World* World::get(){
258 // boost supports RAII-Style locking, so we don't need to unlock
259 boost::mutex::scoped_lock guard(worldLock);
260 if(!theWorld) {
261 theWorld = new World();
262 }
263 return theWorld;
264}
265
266void World::destroy(){
267 // boost supports RAII-Style locking, so we don't need to unlock
268 boost::mutex::scoped_lock guard(worldLock);
269 delete theWorld;
270 theWorld = 0;
271}
272
273World* World::reset(){
274 World* oldWorld = 0;
275 {
276 // boost supports RAII-Style locking, so we don't need to unlock
277 boost::mutex::scoped_lock guard(worldLock);
278
279 oldWorld = theWorld;
280 theWorld = new World();
281 // oldworld does not need protection any more,
282 // since we should have the only reference
283
284 // worldLock handles access to the pointer,
285 // not to the object
286 } // scope-end releases the lock
287
288 // we have to let all the observers know that the
289 // oldWorld was destroyed. oldWorld calls subjectKilled
290 // upon destruction. Every Observer getting that signal
291 // should see that it gets the updated new world
292 delete oldWorld;
293 return theWorld;
294}
295
296/******************************* deprecated Legacy Stuff ***********************/
297
298MoleculeListClass *&World::getMolecules() {
299 return molecules_deprecated;
300}
Note: See TracBrowser for help on using the repository browser.