Changeset 8b7e0a for molecuilder

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'

Location:

molecuilder/src

Files:

• boundary.cpp (modified) (1 diff)
• boundary.hpp (modified) (1 diff)
• builder.cpp (modified) (1 diff)

molecuilder/src/boundary.cpp

@@ -578 +578 @@
 };
 
+/** For testing removes one boundary point after another to check for leaks.
+ * \param *out output stream for debugging
+ * \param *TesselStruct Tesselation containing envelope with boundary points
+ * \param *mol molecule
+ * \param *filename name of file
+ * \return true - all removed, false - something went wrong
+ */
+bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename)
+{
+  int i=0;
+  char number[MAXSTRINGSIZE];
+
+  if ((TesselStruct == NULL) || (TesselStruct->PointsOnBoundary.empty())) {
+    *out << Verbose(2) << "ERROR: TesselStruct is empty." << endl;
+    return false;
+  }
+
+  PointMap::iterator PointRunner;
+  while (!TesselStruct->PointsOnBoundary.empty()) {
+    *out << Verbose(2) << "Remaining points are: ";
+    for (PointMap::iterator PointSprinter = TesselStruct->PointsOnBoundary.begin(); PointSprinter != TesselStruct->PointsOnBoundary.end(); PointSprinter++)
+      *out << *(PointSprinter->second) << "\t";
+      *out << endl;
+
+    PointRunner = TesselStruct->PointsOnBoundary.begin();
+    // remove point
+    TesselStruct->RemovePointFromTesselatedSurface(out, PointRunner->second);
+
+    // store envelope
+    sprintf(number, "-%04d", i++);
+    StoreTrianglesinFile(out, mol, filename, number);
+  }
+
+  return true;
+};
+
 /** Creates a convex envelope from a given non-convex one.
  * -# First step, remove concave spots, i.e. singular "dents"

molecuilder/src/boundary.hpp

@@ -44 +44 @@
 void CalculateConcavityPerBoundaryPoint(ofstream *out, class Tesselation *TesselStruct);
 void StoreTrianglesinFile(ofstream *out, molecule *mol, const char *filename, const char *extraSuffix);
+bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
 
 

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;
               }