Changeset e1900f for molecuilder/src/builder.cpp

Timestamp:

Nov 4, 2009, 2:54:31 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

c1b76e

Parents:

4efdad

Message:

Closed ticket #48 (AnalysisCorrelation...() take MoleculeListClass instead of molecule).

• ParseCommandLineOptions() - case C: ActiveFlag ist set for all but the boundary molecule (i.e. the biggest).
• changed parameters of PairCorrelation(), CorrelationToPoint(), CorrelationToSurface()
• adapted unit tests: AnalysisPairCorrelationUnitTest, AnalysisPairCorrelationUnitTest, AnalysisCorrelationToPointUnitTest

• MISSING: AnalysisCorrelationToSurfaceUnitTest yet only deals with a single molecule instead of multiple ones ...

File:

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

molecuilder/src/builder.cpp

@@ -1616 +1616 @@
                 const LinkedCell *LCList = NULL;
                 // find biggest molecule
+                int counter  = 0;
                 for (MoleculeList::iterator BigFinder = molecules->ListOfMolecules.begin(); BigFinder != molecules->ListOfMolecules.end(); BigFinder++) {
                   if ((Boundary == NULL) || (Boundary->AtomCount < (*BigFinder)->AtomCount)) {
                     Boundary = *BigFinder;
                   }
+                  counter++;
+                }
+                bool *Actives = Malloc<bool>(counter, "ParseCommandLineOptions() - case C -- *Actives");
+                counter = 0;
+                for (MoleculeList::iterator BigFinder = molecules->ListOfMolecules.begin(); BigFinder != molecules->ListOfMolecules.end(); BigFinder++) {
+                  Actives[counter] = (*BigFinder)->ActiveFlag;
+                  (*BigFinder)->ActiveFlag = (*BigFinder == Boundary) ? false : true;
                 }
                 LCList = new LinkedCell(Boundary, 2.*radius);
                 element *elemental = periode->FindElement((const int) atoi(argv[argptr]));
                 FindNonConvexBorder((ofstream *)&cout, Boundary, TesselStruct, LCList, radius, NULL);
-                CorrelationToSurfaceMap *surfacemap = CorrelationToSurface( (ofstream *)&cout, mol, elemental, TesselStruct, LCList );
+                CorrelationToSurfaceMap *surfacemap = CorrelationToSurface( (ofstream *)&cout, molecules, elemental, TesselStruct, LCList );
                 BinPairMap *binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
                 OutputCorrelation ( &binoutput, binmap );
                 output.close();
                 binoutput.close();
+                for (MoleculeList::iterator BigFinder = molecules->ListOfMolecules.begin(); BigFinder != molecules->ListOfMolecules.end(); BigFinder++)
+                  (*BigFinder)->ActiveFlag = Actives[counter];
+                Free(&Actives);
                 delete(LCList);
                 delete(TesselStruct);