Changes in / [ce4487:9f3b85]

Files:

• doc/Doxyfile (modified) (1 diff)
• src/Actions/Process.cpp (modified) (1 diff)
• src/Actions/WorldAction/RepeatBoxAction.cpp (modified) (1 diff)
• src/Hbondangle.db (modified) (1 diff)
• src/Hbonddistance.db (modified) (1 diff)
• src/Patterns/ObservedIterator.hpp (modified) (1 diff)
• src/atom.cpp (modified) (1 diff)
• src/atom.hpp (modified) (1 diff)
• src/builder.cpp (modified) (5 diffs)
• src/config.cpp (modified) (3 diffs)
• src/molecule.cpp (modified) (7 diffs)
• src/molecule.hpp (modified) (2 diffs)
• src/molecule_pointcloud.cpp (modified) (1 diff)
• src/moleculelist.cpp (modified) (2 diffs)
• src/orbitals.db (modified) (1 diff)
• src/periodentafel.cpp (modified) (2 diffs)
• src/valence.db (modified) (1 diff)
• tests/regression/Domain/2/post/test.conf (modified) (3 diffs)
• tests/regression/Domain/3/post/test.conf (modified) (3 diffs)
• tests/regression/Domain/4/post/test.conf (modified) (3 diffs)
• tests/regression/Domain/5/post/test.conf (modified) (3 diffs)
• tests/regression/Filling/1/post/test.conf (modified) (3 diffs)
• tests/regression/Filling/1/pre/test.conf (modified) (1 diff)
• tests/regression/Molecules/6/post/test.conf (modified) (3 diffs)
• tests/regression/Molecules/6/pre/test.conf (modified) (1 diff)
• tests/regression/Molecules/7/post/test.conf (modified) (3 diffs)
• tests/regression/Molecules/7/pre/test.conf (modified) (1 diff)
• tests/regression/Simple_configuration/2/post/test.conf (modified) (3 diffs)
• tests/regression/Simple_configuration/3/post/test.conf (modified) (3 diffs)
• tests/regression/Simple_configuration/4/post/test.conf (modified) (3 diffs)
• tests/regression/Simple_configuration/5/post/test.conf (modified) (3 diffs)
• tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) (2 diffs)
• tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) (4 diffs)
• tests/regression/testsuite-tesselation.at (modified) (3 diffs)

doc/Doxyfile

@@ -258 +258 @@
 # Configuration::additions related to the search engine   
 #---------------------------------------------------------------------------
-SEARCHENGINE           = YES
+SEARCHENGINE           = NO

src/Actions/Process.cpp

@@ -13 +13 @@
 
 Process::Process(int _maxSteps, std::string _name, bool _doRegister) :
+  Observable("Process"),
   Action(_name,_doRegister),
-  Observable("Process"),
   maxSteps(_maxSteps),
   active(false),

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -80 +80 @@
         for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
           y[2] = n[2];
-          if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
+          if (n[0] == n[1] == n[2] == 0)
             continue;
           for (vector<molecule *>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {

src/Hbondangle.db

@@ -1 @@
-# atomicnumber angles for single, double and triple bond (-1 no angle)
 1       180     -1      -1
 5       180     131.0   109.2

src/Hbonddistance.db

@@ -1 @@
-#atomic number bond distances for single, double and triple bond (-1 no bond)
 1       0.74    -1      -1
 2       0.77429209      -1      -1

src/Patterns/ObservedIterator.hpp

@@ -84 +84 @@
   {
     --iter;
-    return *this;
   }
 

src/atom.cpp

@@ -315 +315 @@
 }
 
-atomId_t atom::getId() const {
+atomId_t atom::getId() {
   return id;
 }

src/atom.hpp

@@ -79 +79 @@
   void setWorld(World*);
 
-  virtual atomId_t getId() const;
+  virtual atomId_t getId();
   virtual bool changeId(atomId_t newId);
 

src/builder.cpp

@@ -1361 +1361 @@
 };
 
+#endif
 
 /** Tries given filename or standard on saving the config file.
@@ -1486 +1487 @@
 };
 
-#endif
-
 /** Parses the command line options.
  * Note that this function is from now on transitional. All commands that are not passed
@@ -1505 +1504 @@
 {
   Vector x,y,z,n;  // coordinates for absolute point in cell volume
+  double *factor; // unit factor if desired
   ifstream test;
   ofstream output;
   string line;
+  atom *first;
   bool SaveFlag = false;
   int ExitFlag = 0;
@@ -1513 +1514 @@
   double volume = 0.;
   enum ConfigStatus configPresent = absent;
+  clock_t start,end;
+  double MaxDistance = -1;
   int argptr;
   molecule *mol = NULL;
   string BondGraphFileName("\n");
+  bool DatabasePathGiven = false;
 
   if (argc > 1) { // config file specified as option
@@ -2200 +2204 @@
 int main(int argc, char **argv)
 {
+    config *configuration = World::getInstance().getConfig();
     // while we are non interactive, we want to abort from asserts
     //ASSERT_DO(Assert::Abort);
+    molecule *mol = NULL;
     Vector x, y, z, n;
     ifstream test;

src/config.cpp

@@ -1784 +1784 @@
   char filename[MAXSTRINGSIZE];
   ofstream output;
-  molecule *mol = NULL;
+  molecule *mol = World::getInstance().createMolecule();
+  mol->SetNameFromFilename(ConfigFileName);
 
   if (!strcmp(configpath, GetDefaultPath())) {
@@ -1815 +1816 @@
   // translate each to its center and merge all molecules in MoleculeListClass into this molecule
   int N = molecules->ListOfMolecules.size();
-  if (N != 1) { // don't do anything in case of only one molecule (shifts mol ids otherwise)
-    int *src = new int[N];
-    N=0;
-    for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
-      src[N++] = (*ListRunner)->IndexNr;
-      (*ListRunner)->Translate(&(*ListRunner)->Center);
-    }
-    mol = World::getInstance().createMolecule();
-    mol->SetNameFromFilename(ConfigFileName);
-    molecules->SimpleMultiMerge(mol, src, N);
-    mol->doCountAtoms();
-    mol->CountElements();
-    mol->CalculateOrbitals(*this);
-    delete[](src);
-  } else {
-    if (!molecules->ListOfMolecules.empty()) {
-      mol = *(molecules->ListOfMolecules.begin());
-      mol->doCountAtoms();
-      mol->CalculateOrbitals(*this);
-    } else {
-      DoeLog(1) && (eLog() << Verbose(1) << "There are no molecules to save!" << endl);
-    }
+  int *src = new int[N];
+  N=0;
+  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
+    src[N++] = (*ListRunner)->IndexNr;
+    (*ListRunner)->Translate(&(*ListRunner)->Center);
+  }
+  molecules->SimpleMultiAdd(mol, src, N);
+  delete[](src);
+
+  // ... and translate back
+  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
+    (*ListRunner)->Center.Scale(-1.);
+    (*ListRunner)->Translate(&(*ListRunner)->Center);
+    (*ListRunner)->Center.Scale(-1.);
   }
 
   Log() << Verbose(0) << "Storing configuration ... " << endl;
   // get correct valence orbitals
+  mol->CalculateOrbitals(*this);
+  InitMaxMinStopStep = MaxMinStopStep = MaxPsiDouble;
   if (ConfigFileName != NULL) { // test the file name
     strcpy(filename, ConfigFileName);
@@ -1900 +1895 @@
   }
 
-  // don't destroy molecule as it contains all our atoms
-  //World::getInstance().destroyMolecule(mol);
+  World::getInstance().destroyMolecule(mol);
 };
 

src/molecule.cpp

@@ -42 +42 @@
   NoCyclicBonds(0), BondDistance(0.),  ActiveFlag(false), IndexNr(-1),
   formula(this,boost::bind(&molecule::calcFormula,this),"formula"),
-  AtomCount(this,boost::bind(&molecule::doCountAtoms,this),"AtomCount"), last_atom(0),  InternalPointer(atoms.begin())
+  AtomCount(this,boost::bind(&molecule::doCountAtoms,this),"AtomCount"), last_atom(0),  InternalPointer(begin())
 {
 
@@ -146 +146 @@
   iter--;
   atom* atom = *loc;
-  atomIds.erase( atom->getId() );
-  atoms.remove( atom );
+  atoms.erase( loc );
   atom->removeFromMolecule();
   return iter;
@@ -157 +156 @@
   molecule::const_iterator iter = find(key);
   if (iter != end()){
-    atomIds.erase( key->getId() );
-    atoms.remove( key );
+    atoms.erase( iter++ );
     key->removeFromMolecule();
   }
@@ -166 +164 @@
 molecule::const_iterator molecule::find ( atom * key ) const
 {
-  molecule::const_iterator iter;
-  for (molecule::const_iterator Runner = begin(); Runner != end(); ++Runner) {
-    if (*Runner == key)
-      return molecule::const_iterator(Runner);
-  }
-  return molecule::const_iterator(atoms.end());
+  return atoms.find( key );
 }
 
 pair<molecule::iterator,bool> molecule::insert ( atom * const key )
 {
-  pair<atomIdSet::iterator,bool> res = atomIds.insert(key->getId());
-  if (res.second) { // push atom if went well
-    atoms.push_back(key);
-    return pair<iterator,bool>(molecule::iterator(--end()),res.second);
-  } else {
-    return pair<iterator,bool>(molecule::iterator(end()),res.second);
-  }
+  pair<atomSet::iterator,bool> res = atoms.insert(key);
+  return pair<iterator,bool>(iterator(res.first,this),res.second);
 }
 
 bool molecule::containsAtom(atom* key){
-  return (find(key) != end());
+  return atoms.count(key);
 }
 
@@ -802 +790 @@
   for (molecule::iterator iter = begin(); !empty(); iter = begin())
       erase(iter);
-  return empty();
 };
 
@@ -1023 +1010 @@
   configuration.MaxPsiDouble /= 2;
   configuration.PsiType = (configuration.PsiMaxNoDown == configuration.PsiMaxNoUp) ? 0 : 1;
-  if ((configuration.PsiType == 1) && (configuration.ProcPEPsi < 2) && ((configuration.PsiMaxNoDown != 1) || (configuration.PsiMaxNoUp != 0))) {
+  if ((configuration.PsiType == 1) && (configuration.ProcPEPsi < 2)) {
     configuration.ProcPEGamma /= 2;
     configuration.ProcPEPsi *= 2;
@@ -1030 +1017 @@
     configuration.ProcPEPsi = 1;
   }
-  cout << configuration.PsiMaxNoDown << ">" << configuration.PsiMaxNoUp << endl;
-  if (configuration.PsiMaxNoDown > configuration.PsiMaxNoUp) {
-    configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.PsiMaxNoDown;
-    cout << configuration.PsiMaxNoDown << " " << configuration.InitMaxMinStopStep << endl;
-  } else {
-    configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.PsiMaxNoUp;
-    cout << configuration.PsiMaxNoUp << " " << configuration.InitMaxMinStopStep << endl;
-  }
+  configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.MaxPsiDouble;
 };
 

src/molecule.hpp

@@ -93 +93 @@
 
   public:
-    typedef std::list<atom*> atomSet;
-    typedef std::set<atomId_t> atomIdSet;
+    typedef std::set<atom*> atomSet;
     typedef ObservedIterator<atomSet> iterator;
     typedef atomSet::const_iterator const_iterator;
@@ -122 +121 @@
     Cacheable<int>    AtomCount;
     moleculeId_t id;
-    atomSet atoms; //<!list of atoms
-    atomIdSet atomIds; //<!set of atomic ids to check uniqueness of atoms
+    atomSet atoms; //<!set of atoms
   protected:
     //void CountAtoms();

src/molecule_pointcloud.cpp

@@ -57 +57 @@
 void molecule::GoToFirst() const
 {
-  // evil hack necessary because
-  // -# although InternalPointer is mutable
-  // -# only const_iterator begin() is called due to const in the function declaration above
-  // -# and there is no cast from const_iterator to const iterator
-  atomSet::const_iterator test = begin();
-  InternalPointer = *(reinterpret_cast<atomSet::iterator *>(&test));
+  InternalPointer = atoms.begin();
 };
 

src/moleculelist.cpp

@@ -212 +212 @@
 
   // put all molecules of src into mol
-  for (molecule::iterator iter = srcmol->begin(); !srcmol->empty(); iter=srcmol->begin()) {
-    atom * const Walker = *iter;
-    srcmol->UnlinkAtom(Walker);
-    mol->AddAtom(Walker);
+  molecule::iterator runner;
+  for (molecule::iterator iter = srcmol->begin(); iter != srcmol->end(); ++iter) {
+    runner = iter++;
+    srcmol->UnlinkAtom((*runner));
+    mol->AddAtom((*runner));
   }
 
@@ -258 +259 @@
     status = status && SimpleMerge(mol, srcmol);
   }
-  insert(mol);
   return status;
 };

src/orbitals.db

@@ -1 @@
-# atomicnumber numberoforbitals
 1       1
 2       0

src/periodentafel.cpp

@@ -373 +373 @@
       (*input) >> elements[Z]->Valence;
       (*input) >> ws;
-      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->Valence << " valence electrons." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
     }
     return true;
@@ -396 +396 @@
       (*input) >> elements[Z]->NoValenceOrbitals;
       (*input) >> ws;
-      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
     }
     return true;

src/valence.db

@@ -1 @@
-#atomicnumber numberofvalenceorbitals
 1       0.10000000000000E+01
 2       0.20000000000000E+01

tests/regression/Domain/2/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    1       # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      1       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Domain/3/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    1       # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      1       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Domain/4/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    1       # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      1       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Domain/5/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  10      # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      10      # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Filling/1/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1350    # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1350    # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    1350    # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      1350    # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1350    # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Filling/1/pre/test.conf

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
-Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
-Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
-Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
-Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
-Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
-Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
-Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
-Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
-Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
-Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 0
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 1
+Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 2
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 3
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 4
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 5
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 6
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 7
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 8
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 9
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 10

tests/regression/Molecules/6/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  10      # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      10      # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Molecules/6/pre/test.conf

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
-Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
-Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
-Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
-Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
-Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
-Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
-Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
-Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
-Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
-Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 0
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 1
+Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 2
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 3
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 4
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 5
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 6
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 7
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 8
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 9
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 10

tests/regression/Molecules/7/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  10      # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      10      # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Molecules/7/pre/test.conf

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
-Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
-Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
-Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
-Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
-Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
-Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
-Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
-Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
-Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
-Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 0
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 1
+Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 2
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 3
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 4
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 5
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 6
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 7
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 8
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 9
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 10

tests/regression/Simple_configuration/2/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       0       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   0       # check every ..th steps
 
@@ -54 +54 @@
 Level0Factor    2       # factor by which node number increases from S to 0 level
 RiemannTensor   0       # (Use metric)
-PsiType         1       # 0 - doubly occupied, 1 - SpinUp,SpinDown
+PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
 MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
 PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Simple_configuration/3/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       0       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   0       # check every ..th steps
 
@@ -54 +54 @@
 Level0Factor    2       # factor by which node number increases from S to 0 level
 RiemannTensor   0       # (Use metric)
-PsiType         1       # 0 - doubly occupied, 1 - SpinUp,SpinDown
+PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
 MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
 PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Simple_configuration/4/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -54 +54 @@
 Level0Factor    2       # factor by which node number increases from S to 0 level
 RiemannTensor   0       # (Use metric)
-PsiType         1       # 0 - doubly occupied, 1 - SpinUp,SpinDown
+PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
 MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
 PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Simple_configuration/5/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  1       # check every ..th steps
+MaxMinStopStep  0       # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      1       # check every ..th steps
+InitMaxMinStopStep      0       # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -54 +54 @@
 Level0Factor    2       # factor by which node number increases from S to 0 level
 RiemannTensor   0       # (Use metric)
-PsiType         1       # 0 - doubly occupied, 1 - SpinUp,SpinDown
+PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
 MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
 PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
+PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 

tests/regression/Tesselation/3/post/NonConvexEnvelope.dat

@@ -2 +2 @@
 VARIABLES = "X" "Y" "Z" "U"
 ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-6.9077 1.1106 0.1214 1
 0.3612 -3.628 1.323 1
 0.4884 -3.5983 -0.4521 3
@@ -46 +45 @@
 -6.8554 1.8134 -0.9499 1
 7.1391 2.0447 0.0264 0
+6.9077 1.1106 0.1214 1
 
-1 32 44
-1 32 35
-1 34 35
-23 32 35
-17 23 35
-8 17 35
-8 10 17
-3 8 10
-3 8 35
-3 4 35
-4 29 35
-29 34 35
-2 3 4
-2 4 29
-2 15 29
-15 28 29
-28 29 34
-2 7 15
-7 14 15
-14 15 28
-14 25 28
-25 28 37
-28 34 37
-1 34 37
-1 37 44
-25 26 37
-25 26 27
-26 27 33
-26 33 44
-26 37 44
-14 25 27
-14 27 30
-6 14 30
-6 24 30
-24 30 36
-30 36 39
-27 30 39
-27 30 39
-16 27 30
-16 18 30
-16 18 27
-18 27 33
-18 23 33
-6 7 24
-6 7 14
-7 11 24
-11 20 24
-20 24 41
-24 36 41
-36 41 42
-11 20 22
-5 11 22
-5 7 11
-2 5 7
-36 38 39
-36 38 42
-18 30 31
-30 31 39
-31 39 40
-9 18 31
-9 17 18
-17 18 23
-9 19 31
-9 13 19
-13 19 31
-13 21 31
-21 31 43
-31 40 43
-9 12 13
-9 10 12
-9 10 17
-12 13 21
-12 21 22
-5 12 22
-3 5 12
-2 3 5
-3 10 12
-20 21 22
-20 21 41
-21 41 43
-41 42 43
-23 32 33
-32 33 44
-40 42 43
-38 40 42
-38 39 40
+31 43 44
+31 34 44
+33 34 44
+22 31 34
+16 22 34
+7 16 34
+7 9 16
+2 7 9
+2 7 34
+2 3 34
+3 28 34
+28 33 34
+1 2 3
+1 3 28
+1 14 28
+14 27 28
+27 28 33
+1 6 14
+6 13 14
+13 14 27
+13 24 27
+24 27 36
+27 33 36
+33 36 44
+36 43 44
+24 25 36
+24 25 26
+25 26 32
+25 32 43
+25 36 43
+13 24 26
+13 26 29
+5 13 29
+5 23 29
+23 29 35
+29 35 38
+26 29 38
+26 29 38
+15 26 29
+15 17 29
+15 17 26
+17 26 32
+17 22 32
+5 6 23
+5 6 13
+6 10 23
+10 19 23
+19 23 40
+23 35 40
+35 40 41
+10 19 21
+4 10 21
+4 6 10
+1 4 6
+35 37 38
+35 37 41
+17 29 30
+29 30 38
+30 38 39
+8 17 30
+8 16 17
+16 17 22
+8 18 30
+8 12 18
+12 18 30
+12 20 30
+20 30 42
+30 39 42
+8 11 12
+8 9 11
+8 9 16
+11 12 20
+11 20 21
+4 11 21
+2 4 11
+1 2 4
+2 9 11
+19 20 21
+19 20 40
+20 40 42
+40 41 42
+22 31 32
+31 32 43
+39 41 42
+37 39 41
+37 38 39

tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d

@@ -3 +3 @@
 # All atoms as spheres
 2
+  0.777562 -3.65286 1.28459     0.1     1. 1. 1.
+2
+  0.904762 -3.62316 -0.490507   0.1     1. 1. 1.
+2
+  1.91486 -2.53606 0.492393     0.1     1. 1. 1.
+2
+  -0.587138 -0.162455 -0.830407         0.1     1. 1. 1.
+2
+  -1.53704 -3.60006 0.497793    0.1     1. 1. 1.
+2
+  -0.771938 -0.223855 1.47919   0.1     1. 1. 1.
+2
+  -0.300138 -1.62946 2.47449    0.1     1. 1. 1.
+2
+  2.17906 -1.47276 -0.873307    0.1     1. 1. 1.
+2
+  -0.586638 -1.38326 -2.92321   0.1     1. 1. 1.
+2
+  0.438062 -2.68776 -2.23921    0.1     1. 1. 1.
+2
+  -2.47214 -1.59546 1.71589     0.1     1. 1. 1.
+2
+  -1.64154 -3.70136 -1.80061    0.1     1. 1. 1.
+2
+  -2.50954 -2.13946 -1.80561    0.1     1. 1. 1.
+2
+  1.45166 0.153645 2.50359      0.1     1. 1. 1.
+2
+  2.04886 -1.35716 1.79219      0.1     1. 1. 1.
+2
+  1.14346 1.15214 0.320993      0.1     1. 1. 1.
+2
+  1.75376 -0.319055 -2.99941    0.1     1. 1. 1.
+2
+  1.01996 1.06104 -2.15101      0.1     1. 1. 1.
+2
+  -1.71014 0.133845 0.126293    0.1     1. 1. 1.
+2
+  -2.78704 -0.528955 -1.12651   0.1     1. 1. 1.
+2
+  -4.76454 -1.89276 0.930293    0.1     1. 1. 1.
+2
+  -4.18614 -2.49696 -0.640907   0.1     1. 1. 1.
+2
+  -3.92214 -3.45776 0.834093    0.1     1. 1. 1.
+2
+  3.60736 1.29684 -2.87381      0.1     1. 1. 1.
+2
+  -4.75094 -0.0564554 0.311693  0.1     1. 1. 1.
+2
+  -3.67414 0.606345 1.56439     0.1     1. 1. 1.
+2
+  3.22946 1.45274 2.47189       0.1     1. 1. 1.
+2
+  4.33006 2.26874 1.33549       0.1     1. 1. 1.
+2
+  2.57536 2.54894 1.23139       0.1     1. 1. 1.
+2
+  4.07696 -0.484155 2.10119     0.1     1. 1. 1.
+2
+  3.61706 -1.46676 0.692693     0.1     1. 1. 1.
+2
+  -2.88384 2.33404 -0.0290068   0.1     1. 1. 1.
+2
+  -3.96064 1.67134 -1.28171     0.1     1. 1. 1.
+2
+  5.67566 1.42984 -1.78291      0.1     1. 1. 1.
+2
+  5.10266 2.74254 -0.715907     0.1     1. 1. 1.
+2
+  6.16236 -0.927955 1.16559     0.1     1. 1. 1.
+2
+  5.53756 -0.911555 -0.496607   0.1     1. 1. 1.
+2
+  -4.84774 2.80654 1.40919      0.1     1. 1. 1.
+2
+  5.68906 1.58194 1.24439       0.1     1. 1. 1.
+2
+  -5.82304 4.61784 0.0247932    0.1     1. 1. 1.
+2
+  -4.05744 4.53424 -0.184207    0.1     1. 1. 1.
+2
+  -5.13424 3.87154 -1.43691     0.1     1. 1. 1.
+2
+  -6.29174 0.967445 0.583993    0.1     1. 1. 1.
+2
+  -7.12784 2.53484 0.473393     0.1     1. 1. 1.
+2
+  -6.43904 1.78854 -0.988307    0.1     1. 1. 1.
+2
+  7.55546 2.01984 -0.0120068    0.1     1. 1. 1.
+2
   0.939662 -3.01666 0.414493    0.1     1. 1. 1.
 2
@@ -58 +150 @@
 2
   7.32406 1.08574 0.0829932     0.1     1. 1. 1.
-2
-  0.777562 -3.65286 1.28459     0.1     1. 1. 1.
-2
-  0.904762 -3.62316 -0.490507   0.1     1. 1. 1.
-2
-  1.91486 -2.53606 0.492393     0.1     1. 1. 1.
-2
-  -0.587138 -0.162455 -0.830407         0.1     1. 1. 1.
-2
-  -1.53704 -3.60006 0.497793    0.1     1. 1. 1.
-2
-  -0.771938 -0.223855 1.47919   0.1     1. 1. 1.
-2
-  -0.300138 -1.62946 2.47449    0.1     1. 1. 1.
-2
-  2.17906 -1.47276 -0.873307    0.1     1. 1. 1.
-2
-  -0.586638 -1.38326 -2.92321   0.1     1. 1. 1.
-2
-  0.438062 -2.68776 -2.23921    0.1     1. 1. 1.
-2
-  -2.47214 -1.59546 1.71589     0.1     1. 1. 1.
-2
-  -1.64154 -3.70136 -1.80061    0.1     1. 1. 1.
-2
-  -2.50954 -2.13946 -1.80561    0.1     1. 1. 1.
-2
-  1.45166 0.153645 2.50359      0.1     1. 1. 1.
-2
-  2.04886 -1.35716 1.79219      0.1     1. 1. 1.
-2
-  1.14346 1.15214 0.320993      0.1     1. 1. 1.
-2
-  1.75376 -0.319055 -2.99941    0.1     1. 1. 1.
-2
-  1.01996 1.06104 -2.15101      0.1     1. 1. 1.
-2
-  -1.71014 0.133845 0.126293    0.1     1. 1. 1.
-2
-  -2.78704 -0.528955 -1.12651   0.1     1. 1. 1.
-2
-  -4.76454 -1.89276 0.930293    0.1     1. 1. 1.
-2
-  -4.18614 -2.49696 -0.640907   0.1     1. 1. 1.
-2
-  -3.92214 -3.45776 0.834093    0.1     1. 1. 1.
-2
-  3.60736 1.29684 -2.87381      0.1     1. 1. 1.
-2
-  -4.75094 -0.0564554 0.311693  0.1     1. 1. 1.
-2
-  -3.67414 0.606345 1.56439     0.1     1. 1. 1.
-2
-  3.22946 1.45274 2.47189       0.1     1. 1. 1.
-2
-  4.33006 2.26874 1.33549       0.1     1. 1. 1.
-2
-  2.57536 2.54894 1.23139       0.1     1. 1. 1.
-2
-  4.07696 -0.484155 2.10119     0.1     1. 1. 1.
-2
-  3.61706 -1.46676 0.692693     0.1     1. 1. 1.
-2
-  -2.88384 2.33404 -0.0290068   0.1     1. 1. 1.
-2
-  -3.96064 1.67134 -1.28171     0.1     1. 1. 1.
-2
-  5.67566 1.42984 -1.78291      0.1     1. 1. 1.
-2
-  5.10266 2.74254 -0.715907     0.1     1. 1. 1.
-2
-  6.16236 -0.927955 1.16559     0.1     1. 1. 1.
-2
-  5.53756 -0.911555 -0.496607   0.1     1. 1. 1.
-2
-  -4.84774 2.80654 1.40919      0.1     1. 1. 1.
-2
-  5.68906 1.58194 1.24439       0.1     1. 1. 1.
-2
-  -5.82304 4.61784 0.0247932    0.1     1. 1. 1.
-2
-  -4.05744 4.53424 -0.184207    0.1     1. 1. 1.
-2
-  -5.13424 3.87154 -1.43691     0.1     1. 1. 1.
-2
-  -6.29174 0.967445 0.583993    0.1     1. 1. 1.
-2
-  -7.12784 2.53484 0.473393     0.1     1. 1. 1.
-2
-  -6.43904 1.78854 -0.988307    0.1     1. 1. 1.
-2
-  7.55546 2.01984 -0.0120068    0.1     1. 1. 1.
 # All tesselation triangles
 8
@@ -156 +156 @@
   BACKFACE  0.3 0.3 1.0   0 0
 1
-  7.32406 1.08574 0.0829932     5.67566 1.42984 -1.78291        7.55546 2.01984 -0.0120068      1. 0. 0.
-1
-  7.32406 1.08574 0.0829932     5.67566 1.42984 -1.78291        5.53756 -0.911555 -0.496607     1. 0. 0.
-1
-  7.32406 1.08574 0.0829932     6.16236 -0.927955 1.16559       5.53756 -0.911555 -0.496607     1. 0. 0.
+  5.67566 1.42984 -1.78291      7.55546 2.01984 -0.0120068      7.32406 1.08574 0.0829932       1. 0. 0.
+1
+  5.67566 1.42984 -1.78291      5.53756 -0.911555 -0.496607     7.32406 1.08574 0.0829932       1. 0. 0.
+1
+  6.16236 -0.927955 1.16559     5.53756 -0.911555 -0.496607     7.32406 1.08574 0.0829932       1. 0. 0.
 1
   3.60736 1.29684 -2.87381      5.67566 1.42984 -1.78291        5.53756 -0.911555 -0.496607     1. 0. 0.
@@ -202 +202 @@
   4.07696 -0.484155 2.10119     6.16236 -0.927955 1.16559       5.68906 1.58194 1.24439         1. 0. 0.
 1
-  7.32406 1.08574 0.0829932     6.16236 -0.927955 1.16559       5.68906 1.58194 1.24439         1. 0. 0.
-1
-  7.32406 1.08574 0.0829932     5.68906 1.58194 1.24439         7.55546 2.01984 -0.0120068      1. 0. 0.
+  6.16236 -0.927955 1.16559     5.68906 1.58194 1.24439         7.32406 1.08574 0.0829932       1. 0. 0.
+1
+  5.68906 1.58194 1.24439       7.55546 2.01984 -0.0120068      7.32406 1.08574 0.0829932       1. 0. 0.
 1
   3.22946 1.45274 2.47189       4.33006 2.26874 1.33549         5.68906 1.58194 1.24439         1. 0. 0.

tests/regression/testsuite-tesselation.at

@@ -6 +6 @@
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
-#AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
@@ -14 +14 @@
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o 0 --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
-#AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
 AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore])
@@ -24 +24 @@
 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
-#AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP