Changes in src/builder.cpp [482373:a8eb4a]

File:

• src/builder.cpp (modified) (8 diffs)

src/builder.cpp

@@ -65 +65 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "version.h"
 
 /********************************************* Subsubmenu routine ************************************/
@@ -1247 +1248 @@
   ofstream output;
   molecule *mol = new molecule(periode);
+  mol->SetNameFromFilename(ConfigFileName);
 
   if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
@@ -1385 +1387 @@
   int argptr;
   molecule *mol = NULL;
-  string BondGraphFileName("");
+  string BondGraphFileName("\n");
   int verbosity = 0;
   strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
@@ -1539 +1541 @@
        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 +1575 @@
                 else {
                   Log() << Verbose(2) << "File found and parsed." << endl;
+                  // @TODO rather do the dissection afterwards
+//                  mol->SetNameFromFilename(argv[argptr]);
+//                  molecules->ListOfMolecules.remove(mol);
+//                  molecules->DissectMoleculeIntoConnectedSubgraphs(mol,&configuration);
+//                  delete(mol);
+//                  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;
                 }
@@ -1781 +1805 @@
                 start = clock();
                 LCList = new LinkedCell(Boundary, atof(argv[argptr])*2.);
-                FindNonConvexBorder(Boundary, T, LCList, atof(argv[argptr]), argv[argptr+1]);
+                if (!FindNonConvexBorder(Boundary, T, LCList, atof(argv[argptr]), argv[argptr+1]))
+                  ExitFlag = 255;
                 //FindDistributionOfEllipsoids(T, &LCList, N, number, filename.c_str());
                 end = clock();
                 Log() << Verbose(0) << "Clocks for this operation: " << (end-start) << ", time: " << ((double)(end-start)/CLOCKS_PER_SEC) << "s." << endl;
                 delete(LCList);
+                delete(T);
                 argptr+=2;
               }
@@ -2081 +2107 @@
                 if (volume != -1)
                   ExitFlag = 255;
-                  eLog() << Verbose(0) << "Not enough or invalid arguments given for suspension: -u <density>" << endl;
+                  eLog() << Verbose(0) << "Not enough arguments given for suspension: -u <density>" << endl;
                   performCriticalExit();
               } else {
@@ -2197 +2223 @@
   int j;
 
+  cout << ESPACKVersion << endl;
+
   setVerbosity(0);