Changeset 1024cb for src/molecule_graph.cpp

Timestamp:

May 31, 2010, 5:32:27 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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:

e08c46

Parents:

42af9e (diff), a7b761b (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.

git-author:

Frederik Heber <heber@…> (05/31/10 17:29:30)

git-committer:

Frederik Heber <heber@…> (05/31/10 17:32:27)

Message:

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

• no more AtomCount -> getAtomCount()
• no more start/end -> begin(), end() and iterator
• no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/molecule_graph.cpp (modified) (20 diffs)

src/molecule_graph.cpp

@@ -20 +20 @@
 #include "World.hpp"
 #include "Helpers/fast_functions.hpp"
+#include "Helpers/Assert.hpp"
+
 
 struct BFSAccounting
@@ -80 +82 @@
       flip(atom1, atom2);
     Walker = FindAtom(atom1);
+    ASSERT(Walker,"Could not find an atom with the ID given in dbond file");
     OtherWalker = FindAtom(atom2);
+    ASSERT(OtherWalker,"Could not find an atom with the ID given in dbond file");
     AddBond(Walker, OtherWalker); //Add the bond between the two atoms with respective indices.
   }
@@ -109 +113 @@
   atom *Walker = NULL;
   atom *OtherWalker = NULL;
-  atom **AtomMap = NULL;
   int n[NDIM];
   double MinDistance, MaxDistance;
@@ -134 +137 @@
 
   // count atoms in molecule = dimension of matrix (also give each unique name and continuous numbering)
-  CountAtoms();
-  DoLog(1) && (Log() << Verbose(1) << "AtomCount " << AtomCount << " and bonddistance is " << bonddistance << "." << endl);
-
-  if ((AtomCount > 1) && (bonddistance > 1.)) {
+  DoLog(1) && (Log() << Verbose(1) << "AtomCount " << getAtomCount() << " and bonddistance is " << bonddistance << "." << endl);
+
+  if ((getAtomCount() > 1) && (bonddistance > 1.)) {
     DoLog(2) && (Log() << Verbose(2) << "Creating Linked Cell structure ... " << endl);
     LC = new LinkedCell(this, bonddistance);
@@ -143 +145 @@
     // create a list to map Tesselpoint::nr to atom *
     DoLog(2) && (Log() << Verbose(2) << "Creating TesselPoint to atom map ... " << endl);
-    AtomMap = new atom *[AtomCount];
-    for (int i=0;i<AtomCount;i++)
-      AtomMap[i] = NULL;
-    Walker = start;
-    while (Walker->next != end) {
-      Walker = Walker->next;
-      AtomMap[Walker->nr] = Walker;
+
+    // set numbers for atoms that can later be used
+    int i=0;
+    for(internal_iterator iter = atoms.begin();iter!= atoms.end(); ++iter){
+      (*iter)->nr = i++;
     }
 
@@ -161 +161 @@
           if (List != NULL) {
             for (LinkedCell::LinkedNodes::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-              Walker = AtomMap[(*Runner)->nr];
-//              Log() << Verbose(0) << "Current Atom is " << *Walker << "." << endl;
+              Walker = dynamic_cast<atom*>(*Runner);
+              ASSERT(Walker,"Tesselpoint that was not an atom retrieved from LinkedNode");
+              //Log() << Verbose(0) << "Current Atom is " << *Walker << "." << endl;
               // 3c. check for possible bond between each atom in this and every one in the 27 cells
               for (n[0] = -1; n[0] <= 1; n[0]++)
@@ -172 +173 @@
                       for (LinkedCell::LinkedNodes::const_iterator OtherRunner = OtherList->begin(); OtherRunner != OtherList->end(); OtherRunner++) {
                         if ((*OtherRunner)->nr > Walker->nr) {
-                          OtherWalker = AtomMap[(*OtherRunner)->nr];
-//                          Log() << Verbose(0) << "Current other Atom is " << *OtherWalker << "." << endl;
-                          const double distance = OtherWalker->x.PeriodicDistanceSquared(Walker->x, cell_size);
-//                          Log() << Verbose(1) << "Checking distance " << distance << " against typical bond length of " << bonddistance*bonddistance << "." << endl;
+                          OtherWalker = dynamic_cast<atom*>(*OtherRunner);
+                          ASSERT(OtherWalker,"TesselPoint that was not an atom retrieved from LinkedNode");
+                          //Log() << Verbose(1) << "Checking distance " << OtherWalker->x.PeriodicDistanceSquared(&(Walker->x), cell_size) << " against typical bond length of " << bonddistance*bonddistance << "." << endl;
                           (BG->*minmaxdistance)(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
+                          const double distance = OtherWalker->x.PeriodicDistanceSquared(Walker->x,cell_size);
                           const bool status = (distance <= MaxDistance * MaxDistance) && (distance >= MinDistance * MinDistance);
 //                          Log() << Verbose(1) << "MinDistance is " << MinDistance << " and MaxDistance is " << MaxDistance << "." << endl;
@@ -196 +197 @@
           }
         }
-    delete[](AtomMap);
     delete (LC);
     DoLog(1) && (Log() << Verbose(1) << "I detected " << BondCount << " bonds in the molecule with distance " << BondDistance << "." << endl);
@@ -207 +207 @@
     ActOnAllAtoms( &atom::OutputBondOfAtom );
   } else
-    DoLog(1) && (Log() << Verbose(1) << "AtomCount is " << AtomCount << ", thus no bonds, no connections!." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "AtomCount is " << getAtomCount() << ", thus no bonds, no connections!." << endl);
   DoLog(0) && (Log() << Verbose(0) << "End of CreateAdjacencyList." << endl);
   if (free_BG)
@@ -249 +249 @@
     DoLog(0) && (Log() << Verbose(0) << " done." << endl);
   } else {
-    DoLog(1) && (Log() << Verbose(1) << "BondCount is " << BondCount << ", no bonds between any of the " << AtomCount << " atoms." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "BondCount is " << BondCount << ", no bonds between any of the " << getAtomCount() << " atoms." << endl);
   }
   DoLog(0) && (Log() << Verbose(0) << No << " bonds could not be corrected." << endl);
@@ -469 +469 @@
 void DepthFirstSearchAnalysis_Init(struct DFSAccounting &DFS, const molecule * const mol)
 {
-  DFS.AtomStack = new StackClass<atom *> (mol->AtomCount);
+  DFS.AtomStack = new StackClass<atom *> (mol->getAtomCount());
   DFS.CurrentGraphNr = 0;
   DFS.ComponentNumber = 0;
@@ -510 +510 @@
   bond *Binder = NULL;
 
-  if (AtomCount == 0)
+  if (getAtomCount() == 0)
     return SubGraphs;
   DoLog(0) && (Log() << Verbose(0) << "Begin of DepthFirstSearchAnalysis" << endl);
   DepthFirstSearchAnalysis_Init(DFS, this);
 
-  DFS.Root = start->next;
-  while (DFS.Root != end) { // if there any atoms at all
+  for (molecule::const_iterator iter = begin(); iter != end();) {
+    DFS.Root = *iter;
     // (1) mark all edges unused, empty stack, set atom->GraphNr = -1 for all
     DFS.AtomStack->ClearStack();
@@ -556 +556 @@
 
     // step on to next root
-    while ((DFS.Root != end) && (DFS.Root->GraphNr != -1)) {
-      //Log() << Verbose(1) << "Current next subgraph root candidate is " << Root->Name << "." << endl;
-      if (DFS.Root->GraphNr != -1) // if already discovered, step on
-        DFS.Root = DFS.Root->next;
+    while ((iter != end()) && ((*iter)->GraphNr != -1)) {
+      //Log() << Verbose(1) << "Current next subgraph root candidate is " << (*iter)->Name << "." << endl;
+      if ((*iter)->GraphNr != -1) // if already discovered, step on
+        iter++;
     }
   }
@@ -864 +864 @@
   if (MinRingSize != -1) { // if rings are present
     // go over all atoms
-    Root = mol->start;
-    while (Root->next != mol->end) {
-      Root = Root->next;
-
-      if (MinimumRingSize[Root->GetTrueFather()->nr] == mol->AtomCount) { // check whether MinimumRingSize is set, if not BFS to next where it is
+    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      Root = *iter;
+
+      if (MinimumRingSize[Root->GetTrueFather()->nr] == mol->getAtomCount()) { // check whether MinimumRingSize is set, if not BFS to next where it is
         Walker = Root;
 
         //Log() << Verbose(1) << "---------------------------------------------------------------------------------------------------------" << endl;
-        CyclicStructureAnalysis_BFSToNextCycle(Root, Walker, MinimumRingSize, mol->AtomCount);
+        CyclicStructureAnalysis_BFSToNextCycle(Root, Walker, MinimumRingSize, mol->getAtomCount());
 
       }
@@ -902 +901 @@
   int MinRingSize = -1;
 
-  InitializeBFSAccounting(BFS, AtomCount);
+  InitializeBFSAccounting(BFS, getAtomCount());
 
   //Log() << Verbose(1) << "Back edge list - ";
@@ -1145 +1144 @@
     CurrentBondsOfAtom = -1; // we count one too far due to line end
     // parse into structure
-    if ((AtomNr >= 0) && (AtomNr < AtomCount)) {
+    if ((AtomNr >= 0) && (AtomNr < getAtomCount())) {
       Walker = ListOfAtoms[AtomNr];
       while (!line.eof())
@@ -1324 +1323 @@
     AddedAtomList[Root->nr] = Mol->AddCopyAtom(Root);
 
-  BreadthFirstSearchAdd_Init(BFS, Root, BondOrder, AtomCount, AddedAtomList);
+  BreadthFirstSearchAdd_Init(BFS, Root, BondOrder, getAtomCount(), AddedAtomList);
 
   // and go on ... Queue always contains all lightgray vertices
@@ -1382 +1381 @@
   // fill parent list with sons
   DoLog(3) && (Log() << Verbose(3) << "Filling Parent List." << endl);
-  atom *Walker = mol->start;
-  while (Walker->next != mol->end) {
-    Walker = Walker->next;
-    ParentList[Walker->father->nr] = Walker;
+  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+    ParentList[(*iter)->father->nr] = (*iter);
     // Outputting List for debugging
-    DoLog(4) && (Log() << Verbose(4) << "Son[" << Walker->father->nr << "] of " << Walker->father << " is " << ParentList[Walker->father->nr] << "." << endl);
-  }
-
-}
-;
+    DoLog(4) && (Log() << Verbose(4) << "Son[" << (*iter)->father->nr << "] of " << (*iter)->father << " is " << ParentList[(*iter)->father->nr] << "." << endl);
+  }
+};
 
 void BuildInducedSubgraph_Finalize(atom **&ParentList)
@@ -1402 +1397 @@
 {
   bool status = true;
-  atom *Walker = NULL;
   atom *OtherAtom = NULL;
   // check each entry of parent list and if ok (one-to-and-onto matching) create bonds
   DoLog(3) && (Log() << Verbose(3) << "Creating bonds." << endl);
-  Walker = Father->start;
-  while (Walker->next != Father->end) {
-    Walker = Walker->next;
-    if (ParentList[Walker->nr] != NULL) {
-      if (ParentList[Walker->nr]->father != Walker) {
+  for (molecule::const_iterator iter = Father->begin(); iter != Father->end(); ++iter) {
+    if (ParentList[(*iter)->nr] != NULL) {
+      if (ParentList[(*iter)->nr]->father != (*iter)) {
         status = false;
       } else {
-        for (BondList::const_iterator Runner = Walker->ListOfBonds.begin(); Runner != Walker->ListOfBonds.end(); (++Runner)) {
-          OtherAtom = (*Runner)->GetOtherAtom(Walker);
+        for (BondList::const_iterator Runner = (*iter)->ListOfBonds.begin(); Runner != (*iter)->ListOfBonds.end(); (++Runner)) {
+          OtherAtom = (*Runner)->GetOtherAtom((*iter));
           if (ParentList[OtherAtom->nr] != NULL) { // if otheratom is also a father of an atom on this molecule, create the bond
-            DoLog(4) && (Log() << Verbose(4) << "Endpoints of Bond " << (*Runner) << " are both present: " << ParentList[Walker->nr]->getName() << " and " << ParentList[OtherAtom->nr]->getName() << "." << endl);
-            mol->AddBond(ParentList[Walker->nr], ParentList[OtherAtom->nr], (*Runner)->BondDegree);
+            DoLog(4) && (Log() << Verbose(4) << "Endpoints of Bond " << (*Runner) << " are both present: " << ParentList[(*iter)->nr]->getName() << " and " << ParentList[OtherAtom->nr]->getName() << "." << endl);
+            mol->AddBond(ParentList[(*iter)->nr], ParentList[OtherAtom->nr], (*Runner)->BondDegree);
           }
         }
@@ -1440 +1432 @@
   bool status = true;
   atom **ParentList = NULL;
-
   DoLog(2) && (Log() << Verbose(2) << "Begin of BuildInducedSubgraph." << endl);
-  BuildInducedSubgraph_Init(ParentList, Father->AtomCount);
+  BuildInducedSubgraph_Init(ParentList, Father->getAtomCount());
   BuildInducedSubgraph_FillParentList(this, Father, ParentList);
   status = BuildInducedSubgraph_CreateBondsFromParent(this, Father, ParentList);