Changeset 20895b for molecuilder/src/tesselation.cpp

Timestamp:

Nov 4, 2009, 5:34:05 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

5f1d021

Parents:

c1b76e

Message:

Extension to the periodic boundary case for analysis_correlation.cpp

• Distance() -> PeriodicDistance(): PairCorrelation(), CorrelationToPoint(), CorrelationToSurface()
• CorrelationToSurface() - goes through periodic cells given by a ranges variable and puts into map as well.
• const: ReturnFullMatrixforSymmetric() and InverseMatrix() now have const * const parameter
• InverseMatrix() shifted from class Vector into helpers.cpp
• adapted due to InverseMatrix(): molecule::CenterInBox(), molecule::BoundInBox(), molecule::TranslatePeriodically()
• new function: RDET3(), RDET2() (former #define's)
• FIX: molecule::CorrectBondDegree() would loop eternally, if bonds cannot be fully corrected.
• FIX for NULL return: Tesselation::FindClosestTrianglesToPoint(), Tesselation::GetCircleOfConnectedPoints()
• FIX: Vector::DistanceToPlane() - did not give correct sign before according to PlaneNormal orientation

other stuff:

• less output: BondedParticle::CorrectBondDegree(), molecule::CyclicStructureAnalysis()

File:

• molecuilder/src/tesselation.cpp (modified) (2 diffs)

molecuilder/src/tesselation.cpp

@@ -2538 +2538 @@
   } else {
     list<TesselPoint*> *connectedClosestPoints = GetCircleOfConnectedPoints(out, trianglePoints[0], x);
-    trianglePoints[1] = connectedClosestPoints->front();
-    trianglePoints[2] = connectedClosestPoints->back();
-    for (int i=0;i<3;i++) {
-      if (trianglePoints[i] == NULL) {
-        *out << Verbose(1) << "ERROR: IsInnerPoint encounters serious error, point " << i << " not found." << endl;
+    if (connectedClosestPoints != NULL) {
+      trianglePoints[1] = connectedClosestPoints->front();
+      trianglePoints[2] = connectedClosestPoints->back();
+      for (int i=0;i<3;i++) {
+        if (trianglePoints[i] == NULL) {
+          *out << Verbose(1) << "ERROR: IsInnerPoint encounters serious error, point " << i << " not found." << endl;
+        }
+        //*out << Verbose(2) << "List of triangle points:" << endl;
+        //*out << Verbose(3) << *trianglePoints[i] << endl;
       }
-      //*out << Verbose(2) << "List of triangle points:" << endl;
-      //*out << Verbose(3) << *trianglePoints[i] << endl;
-    }
-
-    triangles = FindTriangles(trianglePoints);
-    *out << Verbose(2) << "List of possible triangles:" << endl;
-    for(list<BoundaryTriangleSet*>::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++)
-      *out << Verbose(3) << **Runner << endl;
-
-    delete(connectedClosestPoints);
+
+      triangles = FindTriangles(trianglePoints);
+      *out << Verbose(2) << "List of possible triangles:" << endl;
+      for(list<BoundaryTriangleSet*>::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++)
+        *out << Verbose(3) << **Runner << endl;
+
+      delete(connectedClosestPoints);
+    } else {
+      triangles = NULL;
+      *out << Verbose(1) << "There is no circle of connected points!" << endl;
+    }
   }
   
-  if (triangles->empty()) {
+  if ((triangles == NULL) || (triangles->empty())) {
     *out << Verbose(0) << "ERROR: There is no nearest triangle. Please check the tesselation structure.";
     delete(triangles);
@@ -2724 +2729 @@
   Vector helper;
 
+  if (connectedPoints == NULL) {
+    *out << Verbose(2) << "Could not find any connected points!" << endl;
+    delete(connectedCircle);
+    return NULL;
+  }
   *out << Verbose(2) << "Begin of GetCircleOfConnectedPoints" << endl;