Changeset cc9225 for molecuilder/src/builder.cpp

Timestamp:

Nov 24, 2009, 3:34:49 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

1a3354

Parents:

7d1ad9

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
  • WriteTecplotFile() uses N == -1 to make clear, that we are writing the final not a temporary tecplot file and then uses the molecule's name instead of the last triangle's endpoints
  • FindNextSuitableTriangle(): HasOtherBaselineBetterCandidate() was commented out for the moment (as it is not yet final and makes all the test fail)
  • IncludeSphereinRaster3D() did not check whether LastTriangle was NULL or not

• MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs() names the subgraphs with suffixes "..-1", "..-2", ...

• 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@…>

File:

• molecuilder/src/builder.cpp (modified) (4 diffs)

molecuilder/src/builder.cpp

@@ -1247 +1247 @@
   ofstream output;
   molecule *mol = new molecule(periode);
+  mol->SetNameFromFilename(ConfigFileName);
 
   if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
@@ -1385 +1386 @@
   int argptr;
   molecule *mol = NULL;
-  string BondGraphFileName("");
+  string BondGraphFileName("\n");
   int verbosity = 0;
   strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
@@ -1539 +1540 @@
        mol = new molecule(periode);
        mol->ActiveFlag = true;
+       if (ConfigFileName != NULL)
+         mol->SetNameFromFilename(ConfigFileName);
        molecules->insert(mol);
+     }
+     if (configuration.BG == NULL) {
+       configuration.BG = new BondGraph(configuration.GetIsAngstroem());
+       if ((BondGraphFileName.empty()) && (configuration.BG->LoadBondLengthTable(BondGraphFileName))) {
+         Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
+       } else {
+         eLog() << Verbose(1) << "Bond length table loading failed." << endl;
+       }
      }
 
@@ -1563 +1574 @@
                 else {
                   Log() << Verbose(2) << "File found and parsed." << endl;
+                  mol->SetNameFromFilename(argv[argptr]);
+                  molecules->ListOfMolecules.remove(mol);
+                  molecules->DissectMoleculeIntoConnectedSubgraphs(mol,&configuration);
+                  if (molecules->ListOfMolecules.size() != 0) {
+                    for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
+                      if ((*ListRunner)->ActiveFlag) {
+                        mol = *ListRunner;
+                        break;
+                      }
+                  }
                   configPresent = present;
                 }