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

File:

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

src/builder.cpp

@@ -65 +65 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
-#include "version.h"
 
 /********************************************* Subsubmenu routine ************************************/
@@ -1248 +1247 @@
   ofstream output;
   molecule *mol = new molecule(periode);
-  mol->SetNameFromFilename(ConfigFileName);
 
   if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
@@ -1387 +1385 @@
   int argptr;
   molecule *mol = NULL;
-  string BondGraphFileName("\n");
+  string BondGraphFileName("");
   int verbosity = 0;
   strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
@@ -1541 +1539 @@
        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;
-       }
      }
 
@@ -1575 +1563 @@
                 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;
                 }
@@ -1805 +1781 @@
                 start = clock();
                 LCList = new LinkedCell(Boundary, atof(argv[argptr])*2.);
-                if (!FindNonConvexBorder(Boundary, T, LCList, atof(argv[argptr]), argv[argptr+1]))
-                  ExitFlag = 255;
+                FindNonConvexBorder(Boundary, T, LCList, atof(argv[argptr]), argv[argptr+1]);
                 //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;
               }
@@ -2107 +2081 @@
                 if (volume != -1)
                   ExitFlag = 255;
-                  eLog() << Verbose(0) << "Not enough arguments given for suspension: -u <density>" << endl;
+                  eLog() << Verbose(0) << "Not enough or invalid arguments given for suspension: -u <density>" << endl;
                   performCriticalExit();
               } else {
@@ -2223 +2197 @@
   int j;
 
-  cout << ESPACKVersion << endl;
-
   setVerbosity(0);