Changeset 8b7e0a for molecuilder/src/builder.cpp

Timestamp:

Aug 21, 2009, 12:17:52 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

b73929

Parents:

5f4960

Message:

New function RemoveAllBoundaryPoints() for sequentially removing all boundary points.

• This is meant as a pre-test for the ConvexizeNonconvexTesselation().
• new function is incorporated into builder.cpp:ParseCommandLineOptions for case 'o'

File:

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

molecuilder/src/builder.cpp

@@ -1873 +1873 @@
                 //FindConvexBorder((ofstream *)&cout, mol, &LCList, argv[argptr]);
                 FindNonConvexBorder((ofstream *)&cout, mol, &LCList, argv[argptr], 10.);
-
-                double volumedifference = ConvexizeNonconvexEnvelope((ofstream *)&cout, mol->TesselStruct, mol, argv[argptr]);
-                double clustervolume = VolumeOfConvexEnvelope((ofstream *)&cout, mol->TesselStruct, &configuration);
-                cout << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration.GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl;
-                cout << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration.GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl;
+                RemoveAllBoundaryPoints((ofstream *)&cout, mol->TesselStruct, mol, argv[argptr]);
+//                double volumedifference = ConvexizeNonconvexEnvelope((ofstream *)&cout, mol->TesselStruct, mol, argv[argptr]);
+//                double clustervolume = VolumeOfConvexEnvelope((ofstream *)&cout, mol->TesselStruct, &configuration);
+//                cout << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration.GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl;
+//                cout << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration.GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl;
                 argptr+=1;
               }