Changeset 6a7f78c


Ignore:
Timestamp:
Nov 24, 2009, 3:34:49 PM (16 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:
791138
Parents:
c5f836
Message:

Fixes and naming of final Tecplot output file is now molecule name.

  • FIXES to builder.cpp:
    • case 'p' would not dissect the molecule into connected subgraphs
    • if done so, the BondGraph was not yet initialised
    • if done so, we need to check whether BondGraphFileName has been set
    • BondGraphFileName.empty() could not be used as a check, as was set to "" instead of "\n"
    • if (finally) done so, we have to remove the empty molecule that we parsed in
    • ... and then pick the newly added molecule for mol to point at
    • SaveConfig() did not set the merged molecule name correctly.
    • if empty config is given, the empty molecule now receives the ConfigFileName as name
  • FIXES to config.cpp
    • Load() did not set the name of the molecule
  • changes to tesselationhelper.cpp and tesselation.cpp
  • changes to PointCloud and molecule
    • new virtual function PointCloud::GetName() returns "unknown"
    • new function molecule::GetName() returns pointer to name of molecule
    • IsEmpty() and IsEnd() now return true by default
  • all .dat files in the "Tesselations" tests were changed accordingly (i.e. have now the name in the second line)
  • benzene was added as a new test for an absolutely flat molecule. So far, it fails horribly.
  • 13 of 17 tests run fine

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

Files:
3 added
27 edited

Legend:

Unmodified
Added
Removed

  • src/boundary.cpp

    rc5f836 r6a7f78c  
    671671      OutputName.append(TecplotSuffix);
    672672      ofstream *tecplot = new ofstream(OutputName.c_str());
    673       WriteTecplotFile(tecplot, TesselStruct, mol, 0);
     673      WriteTecplotFile(tecplot, TesselStruct, mol, -1);
    674674      tecplot->close();
    675675      delete(tecplot);

  • src/builder.cpp

    rc5f836 r6a7f78c  
    12471247  ofstream output;
    12481248  molecule *mol = new molecule(periode);
     1249  mol->SetNameFromFilename(ConfigFileName);
    12491250
    12501251  if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
    … …  
    13851386  int argptr;
    13861387  molecule *mol = NULL;
    1387   string BondGraphFileName("");
     1388  string BondGraphFileName("\n");
    13881389  int verbosity = 0;
    13891390  strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
    … …  
    15391540       mol = new molecule(periode);
    15401541       mol->ActiveFlag = true;
     1542       if (ConfigFileName != NULL)
     1543         mol->SetNameFromFilename(ConfigFileName);
    15411544       molecules->insert(mol);
     1545     }
     1546     if (configuration.BG == NULL) {
     1547       configuration.BG = new BondGraph(configuration.GetIsAngstroem());
     1548       if ((BondGraphFileName.empty()) && (configuration.BG->LoadBondLengthTable(BondGraphFileName))) {
     1549         Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
     1550       } else {
     1551         eLog() << Verbose(1) << "Bond length table loading failed." << endl;
     1552       }
    15421553     }
    15431554
    … …  
    15631574                else {
    15641575                  Log() << Verbose(2) << "File found and parsed." << endl;
     1576                  mol->SetNameFromFilename(argv[argptr]);
     1577                  molecules->ListOfMolecules.remove(mol);
     1578                  molecules->DissectMoleculeIntoConnectedSubgraphs(mol,&configuration);
     1579                  if (molecules->ListOfMolecules.size() != 0) {
     1580                    for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
     1581                      if ((*ListRunner)->ActiveFlag) {
     1582                        mol = *ListRunner;
     1583                        break;
     1584                      }
     1585                  }
    15651586                  configPresent = present;
    15661587                }

  • src/config.cpp

    rc5f836 r6a7f78c  
    10561056
    10571057  // 2. parse the bond graph file if given
    1058   BG = new BondGraph(IsAngstroem);
    1059   if (BG->LoadBondLengthTable(BondGraphFileName)) {
    1060     Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
    1061   } else {
    1062     eLog() << Verbose(1) << "Bond length table loading failed." << endl;
     1058  if (BG == NULL) {
     1059    BG = new BondGraph(IsAngstroem);
     1060    if (BG->LoadBondLengthTable(BondGraphFileName)) {
     1061      Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
     1062    } else {
     1063      eLog() << Verbose(1) << "Bond length table loading failed." << endl;
     1064    }
    10631065  }
    10641066
    10651067  // 3. parse the molecule in
    10661068  LoadMolecule(mol, FileBuffer, periode, FastParsing);
     1069  mol->SetNameFromFilename(filename);
    10671070  mol->ActiveFlag = true;
    10681071

  • src/molecule.hpp

    rc5f836 r6a7f78c  
    106106
    107107  // re-definition of virtual functions from PointCloud
     108  const char * const GetName() const;
    108109  Vector *GetCenter() const ;
    109110  TesselPoint *GetPoint() const ;

  • src/molecule_pointcloud.cpp

    rc5f836 r6a7f78c  
    1313/************************************* Functions for class molecule *********************************/
    1414
     15/** Returns a name for this point cloud, here the molecule's name.
     16 * \return name of point cloud
     17 */
     18const char * const molecule::GetName() const
     19{
     20  return name;
     21};
    1522
    1623/** Determine center of all atoms.

  • src/moleculelist.cpp

    rc5f836 r6a7f78c  
    760760  // 4a. create array of molecules to fill
    761761  const int MolCount = Subgraphs->next->Count();
     762  char number[MAXSTRINGSIZE];
    762763  molecule **molecules = Malloc<molecule *>(MolCount, "config::Load() - **molecules");
    763764  for (int i=0;i<MolCount;i++) {
    764765    molecules[i] = (molecule*) new molecule(mol->elemente);
    765766    molecules[i]->ActiveFlag = true;
     767    strncpy(molecules[i]->name, mol->name, MAXSTRINGSIZE);
     768    if (MolCount > 1) {
     769      sprintf(number, "-%d", i+1);
     770      strncat(molecules[i]->name, number, MAXSTRINGSIZE - strlen(mol->name) - 1);
     771    }
     772    cout << "MolName is " << molecules[i]->name << endl;
    766773    insert(molecules[i]);
    767774  }
    … …  
    800807    }
    801808  }
    802   // 4d. we don't need to redo bonds, as they are connected subgraphs and still maintained their ListOfBonds, but we have to remove them from first..last list
     809  // 4d. we don't need to redo bonds, as they are connected subgraphs and still maintain their ListOfBonds, but we have to remove them from first..last list
    803810  bond *Binder = mol->first;
    804811  while (mol->first->next != mol->last) {

  • src/tesselation.cpp

    rc5f836 r6a7f78c  
    19571957    BTS = NULL;
    19581958    // check for present edges and whether we reach better candidates from them
    1959     if (HasOtherBaselineBetterCandidate(BaseRay, (*it)->point, ShortestAngle, RADIUS, LC) ) {
     1959    //if (HasOtherBaselineBetterCandidate(BaseRay, (*it)->point, ShortestAngle, RADIUS, LC) ) {
     1960    if (0) {
    19601961      result = false;
    19611962      break;
    … …  
    35843585  }
    35853586  delete(DegeneratedTriangles);
     3587  if (count > 0)
     3588    LastTriangle = NULL;
    35863589
    35873590  Log() << Verbose(1) << "RemoveDegeneratedTriangles() removed " << count << " triangles:" << endl;

  • src/tesselation.hpp

    rc5f836 r6a7f78c  
    170170  virtual ~PointCloud();
    171171
     172  virtual const char * const GetName() const { return "unknown"; };
    172173  virtual Vector *GetCenter() const { return NULL; };
    173174  virtual TesselPoint *GetPoint() const { return NULL; };
    … …  
    177178  virtual void GoToFirst() const {};
    178179  virtual void GoToLast() const {};
    179   virtual bool IsEmpty() const { return false; };
    180   virtual bool IsEnd() const { return false; };
     180  virtual bool IsEmpty() const { return true; };
     181  virtual bool IsEnd() const { return true; };
    181182};
    182183

  • src/tesselationhelpers.cpp

    rc5f836 r6a7f78c  
    756756{
    757757  Vector helper;
    758   // include the current position of the virtual sphere in the temporary raster3d file
    759   Vector *center = cloud->GetCenter();
    760   // make the circumsphere's center absolute again
    761   helper.CopyVector(Tess->LastTriangle->endpoints[0]->node->node);
    762   helper.AddVector(Tess->LastTriangle->endpoints[1]->node->node);
    763   helper.AddVector(Tess->LastTriangle->endpoints[2]->node->node);
    764   helper.Scale(1./3.);
    765   helper.SubtractVector(center);
    766   // and add to file plus translucency object
    767   *rasterfile << "# current virtual sphere\n";
    768   *rasterfile << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
    769   *rasterfile << "2\n  " << helper.x[0] << " " << helper.x[1] << " " << helper.x[2] << "\t" << 5. << "\t1 0 0\n";
    770   *rasterfile << "9\n  terminating special property\n";
    771   delete(center);
     758
     759  if (Tess->LastTriangle != NULL) {
     760    // include the current position of the virtual sphere in the temporary raster3d file
     761    Vector *center = cloud->GetCenter();
     762    // make the circumsphere's center absolute again
     763    helper.CopyVector(Tess->LastTriangle->endpoints[0]->node->node);
     764    helper.AddVector(Tess->LastTriangle->endpoints[1]->node->node);
     765    helper.AddVector(Tess->LastTriangle->endpoints[2]->node->node);
     766    helper.Scale(1./3.);
     767    helper.SubtractVector(center);
     768    // and add to file plus translucency object
     769    *rasterfile << "# current virtual sphere\n";
     770    *rasterfile << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
     771    *rasterfile << "2\n  " << helper.x[0] << " " << helper.x[1] << " " << helper.x[2] << "\t" << 5. << "\t1 0 0\n";
     772    *rasterfile << "9\n  terminating special property\n";
     773    delete(center);
     774  }
    772775};
    773776
    … …  
    829832    *tecplot << "TITLE = \"3D CONVEX SHELL\"" << endl;
    830833    *tecplot << "VARIABLES = \"X\" \"Y\" \"Z\" \"U\"" << endl;
    831     *tecplot << "ZONE T=\"" << N << "-";
    832     for (int i=0;i<3;i++)
    833       *tecplot << (i==0 ? "" : "_") << TesselStruct->LastTriangle->endpoints[i]->node->Name;
     834    *tecplot << "ZONE T=\"";
     835    if (N < 0) {
     836      *tecplot << cloud->GetName();
     837    } else {
     838      *tecplot << N << "-";
     839      for (int i=0;i<3;i++)
     840        *tecplot << (i==0 ? "" : "_") << TesselStruct->LastTriangle->endpoints[i]->node->Name;
     841    }
    834842    *tecplot << "\", N=" << TesselStruct->PointsOnBoundary.size() << ", E=" << TesselStruct->TrianglesOnBoundary.size() << ", DATAPACKING=POINT, ZONETYPE=FETRIANGLE" << endl;
    835843    int i=0;

  • tests/Tesselations/1_2-dimethoxyethane/NonConvexEnvelope-1_2-dimethoxyethane.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H10_ H15_ H16", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="1_2-dimethoxyethane", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.6489 7.0567 6.6101 2
    556.8975 7.0567 5.9709 2

  • tests/Tesselations/1_2-dimethylbenzene/NonConvexEnvelope-1_2-dimethylbenzene.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- C07_ C08_ H09", N=14, E=25, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="1_2-dimethylbenzene", N=14, E=25, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    448.3296 6.7712 6.0321 3
    558.3296 8.1534 6.0305 3

  • tests/Tesselations/2-methylcyclohexanone/NonConvexEnvelope-2-methylcyclohexanone.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H15_ H18_ H19", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="2-methylcyclohexanone", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.2731 9.0957 6.144 1
    5510.8392 7.1885 6.8694 0

  • tests/Tesselations/C16_0-Torus/NonConvexEnvelope-C16_0-Torus.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- C818_ C1839_ C1904", N=8208, E=16416, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="C16_0-Torus", N=8208, E=16416, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4457.0669 28.4968 10.0318 2
    5553.7124 30.5841 10.0363 2

  • tests/Tesselations/Makefile.am

    rc5f836 r6a7f78c  
    221_2-dimethylbenzene.test \
    332-methylcyclohexanone.test \
     4benzene.test \
    45cholesterol.test \
    56cluster.test \

  • tests/Tesselations/N_N-dimethylacetamide/NonConvexEnvelope-N_N-dimethylacetamide.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- C03_ O06_ H12", N=11, E=18, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="N_N-dimethylacetamide", N=11, E=18, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    446.4232 7.1074 8.3151 3
    556.5832 7.8674 9.2351 1

  • tests/Tesselations/cholesterol/NonConvexEnvelope-cholesterol.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H49_ H50_ H51", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="cholesterol", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4419.4519 9.7871 8.0824 1
    5512.9054 5.0485 9.284 1

  • tests/Tesselations/cluster/NonConvexEnvelope-cluster.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- O4864_ O4865_ O5836", N=434, E=782, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="cluster", N=434, E=782, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4459.3961 67.9193 74.1709 1
    5560.8097 66.4885 71.9891 1

  • tests/Tesselations/cycloheptane/NonConvexEnvelope-cycloheptane.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H08_ H12_ H13", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="cycloheptane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    445 8.6586 6.1486 0
    555.8635 8.4046 7.6783 0

  • tests/Tesselations/dimethyl_bromomalonate/NonConvexEnvelope-dimethyl_bromomalonate.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H12_ H13_ H14", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="dimethyl_bromomalonate", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    448.1538 5 6.6665 1
    556.8226 7.583 6.9158 4

  • tests/Tesselations/glucose/NonConvexEnvelope-glucose.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- C09_ O12_ H17", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="glucose", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.5866 5 7.577 1
    558.4149 7.4116 8.4659 1

  • tests/Tesselations/heptan/NonConvexEnvelope-heptan.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H07_ H08_ H11", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.6377 5 6.78 0
    559.6377 5 5 0

  • tests/Tesselations/isoleucine/NonConvexEnvelope-isoleucine.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H20_ H21_ H22", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="isoleucine", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4410.8909 7.216 6.6663 5
    559.4763 5.271 6.3191 1

  • tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H10_ H15_ H20", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    447.1525 6.2503 8.0589 1
    557.1525 8.0303 8.0578 1

  • tests/Tesselations/proline/NonConvexEnvelope-proline.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- H10_ H13_ H17", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="proline", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    449.2095 7.1856 6.6953 4
    559.3187 7.948 7.6262 2

  • tests/Tesselations/putrescine/NonConvexEnvelope-putrescine.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- N06_ H17_ H18", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4410.8857 5.9511 6.2964 1
    555.5257 8.9311 6.4164 1

  • tests/Tesselations/round_cluster/NonConvexEnvelope-round_cluster.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- O633_ O960_ O1013", N=467, E=930, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="round_cluster", N=467, E=930, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4441.4883 31.1464 29.9646 2
    5535.0153 37.6127 31.0313 4

  • tests/Tesselations/tartaric_acid/NonConvexEnvelope-tartaric_acid.dat

    rc5f836 r6a7f78c  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="0- C05_ O09_ H12", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="tartaric_acid", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4410.156 6.9295 6.2926 4
    558.5078 5.7627 5 1
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