Changeset 957c42 for src/atom.cpp

Timestamp:

Feb 25, 2010, 11:15:22 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

Branches:

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

Children:

5a7243

Parents:

0188ea (diff), 244d26 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' into MenuRefactoring

File:

• src/atom.cpp (modified) (5 diffs)

src/atom.cpp

@@ -20 +20 @@
 /** Constructor of class atom.
  */
-atom::atom() : previous(NULL), next(NULL), father(this), sort(&nr)
-{
-  World::get()->registerAtom(this);
+atom::atom() :
+  previous(NULL), next(NULL), father(this), sort(&nr)
+{
   node = &x;  // TesselPoint::x can only be referenced from here
 };
@@ -28 +28 @@
 /** Constructor of class atom.
  */
-atom::atom(atom *pointer) : previous(NULL), next(NULL), father(pointer), sort(&nr)
-{
-  World::get()->registerAtom(this);
+atom::atom(atom *pointer) :
+    ParticleInfo(pointer),
+    previous(NULL), next(NULL), father(pointer), sort(&nr)
+{
   type = pointer->type;  // copy element of atom
   x.CopyVector(&pointer->x); // copy coordination
@@ -38 +39 @@
 };
 
+atom *atom::clone(){
+  atom *res = new atom();
+  res->previous=0;
+  res->next=0;
+  res->father = this;
+  res->sort = &nr;
+  res->type = type;
+  res->x.CopyVector(&this->x);
+  res->v.CopyVector(&this->v);
+  res->FixedIon = FixedIon;
+  res->node = &x;
+  World::get()->registerAtom(res);
+  return res;
+}
+
 
 /** Destructor of class atom.
@@ -43 +59 @@
 atom::~atom()
 {
-  World::get()->unregisterAtom(this);
   unlink(this);
 };
@@ -267 +282 @@
 };
 
+World *atom::getWorld(){
+  return world;
+}
+
+void atom::setWorld(World* _world){
+  world = _world;
+}
+
+void atom::setId(int _id) {
+  id=_id;
+}
+
+int atom::getId() {
+  return id;
+}
+
+atom* NewAtom(){
+  return new atom();
+}
+
+void  DeleteAtom(atom* atom){
+  delete atom;
+}