Changeset a3ffb44 for molecuilder/src/builder.cpp

Timestamp:

Nov 4, 2009, 12:57:24 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

4efdad

Parents:

c1b4a4

Message:

Closing ticket #47, case 'C' uses biggest molecule as surface for pair correlation.

File:

• molecuilder/src/builder.cpp (modified) (3 diffs)

molecuilder/src/builder.cpp

@@ -1602 +1602 @@
             case 'C':
               if (ExitFlag == 0) ExitFlag = 1;
-              if ((argptr+2 >= argc) || (argv[argptr][0] == '-') || (argv[argptr+1][0] == '-') || (argv[argptr+2][0] == '-')) {
+              if ((argptr+2 >= argc) || (!IsValidNumber(argv[argptr])) || (argv[argptr][0] == '-') || (argv[argptr+1][0] == '-') || (argv[argptr+2][0] == '-')) {
                 ExitFlag = 255;
-                cerr << "Not enough or invalid arguments given for pair correlation analysis: -C <boundary conf> <output> <bin output>" << endl;
+                cerr << "Not enough or invalid arguments given for pair correlation analysis: -C <Z> <output> <bin output>" << endl;
               } else {
                 SaveFlag = false;
@@ -1612 +1612 @@
 
                 // get the boundary
-                class molecule *Boundary = new molecule(periode);
+                class molecule *Boundary = NULL;
                 class Tesselation *TesselStruct = NULL;
-                struct ConfigFileBuffer *FileBuffer = NULL;
-                PrepareFileBuffer(argv[argptr], FileBuffer);
-                LoadMolecule(Boundary, FileBuffer, periode, false);
                 const LinkedCell *LCList = NULL;
+                // find biggest molecule
+                for (MoleculeList::iterator BigFinder = molecules->ListOfMolecules.begin(); BigFinder != molecules->ListOfMolecules.end(); BigFinder++) {
+                  if ((Boundary == NULL) || (Boundary->AtomCount < (*BigFinder)->AtomCount)) {
+                    Boundary = *BigFinder;
+                  }
+                }
                 LCList = new LinkedCell(Boundary, 2.*radius);
-                element *oxygen = periode->FindElement(8);
+                element *elemental = periode->FindElement((const int) atoi(argv[argptr]));
                 FindNonConvexBorder((ofstream *)&cout, Boundary, TesselStruct, LCList, radius, NULL);
-                CorrelationToSurfaceMap *surfacemap = CorrelationToSurface( (ofstream *)&cout, mol, oxygen, TesselStruct, LCList );
+                CorrelationToSurfaceMap *surfacemap = CorrelationToSurface( (ofstream *)&cout, mol, elemental, TesselStruct, LCList );
                 BinPairMap *binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
                 OutputCorrelation ( &binoutput, binmap );
@@ -1627 +1630 @@
                 binoutput.close();
                 delete(LCList);
-                delete(FileBuffer);
                 delete(TesselStruct);
-                delete(Boundary);
                 argptr+=3;
               }