Changeset 2fbbc96 for molecuilder/src

Timestamp:

Nov 10, 2009, 8:58:31 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

09d3b8

Parents:

f28e0c

Message:

Only biggest molecule is tesselated for now in ParseCommandLineOptions() - case 'N'
Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/builder.cpp (modified) (1 diff)

molecuilder/src/builder.cpp

@@ -1747 +1747 @@
                 class Tesselation *T = NULL;
                 const LinkedCell *LCList = NULL;
-                string filename(argv[argptr+1]);
-                filename.append(".csv");
-                Log() << Verbose(0) << "Evaluating non-convex envelope.";
+                molecule * Boundary = NULL;
+                //string filename(argv[argptr+1]);
+                //filename.append(".csv");
+                Log() << Verbose(0) << "Evaluating non-convex envelope of biggest molecule.";
                 Log() << Verbose(1) << "Using rolling ball of radius " << atof(argv[argptr]) << " and storing tecplot data in " << argv[argptr+1] << "." << endl;
+                // find biggest molecule
+                int counter  = 0;
+                for (MoleculeList::iterator BigFinder = molecules->ListOfMolecules.begin(); BigFinder != molecules->ListOfMolecules.end(); BigFinder++) {
+                  (*BigFinder)->CountAtoms();
+                  if ((Boundary == NULL) || (Boundary->AtomCount < (*BigFinder)->AtomCount)) {
+                    Boundary = *BigFinder;
+                  }
+                  counter++;
+                }
+                Log() << Verbose(1) << "Biggest molecule has " << Boundary->AtomCount << " atoms." << endl;
                 start = clock();
-                LCList = new LinkedCell(mol, atof(argv[argptr])*2.);
-                FindNonConvexBorder(mol, T, LCList, atof(argv[argptr]), argv[argptr+1]);
+                LCList = new LinkedCell(Boundary, atof(argv[argptr])*2.);
+                FindNonConvexBorder(Boundary, T, LCList, atof(argv[argptr]), argv[argptr+1]);
                 //FindDistributionOfEllipsoids(T, &LCList, N, number, filename.c_str());
                 end = clock();