Changes in src/analysis_correlation.cpp [790807:bd61b41]

File:

• src/analysis_correlation.cpp (modified) (9 diffs)

src/analysis_correlation.cpp

@@ -267 +267 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          triangle = Surface->FindClosestTriangleToVector(Walker->node, LC );
+          triangle = Surface->FindClosestTriangleToPoint(Walker->node, LC );
           if (triangle != NULL) {
             distance = DistanceToTrianglePlane(Walker->node, triangle);
@@ -308 +308 @@
   }
   outmap = new CorrelationToSurfaceMap;
-  double ShortestDistance = 0.;
-  BoundaryTriangleSet *ShortestTriangle = NULL;
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
@@ -323 +321 @@
           periodicX.MatrixMultiplication(FullInverseMatrix);  // x now in [0,1)^3
           // go through every range in xyz and get distance
-          ShortestDistance = -1.;
           for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
             for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
@@ -330 +327 @@
                 checkX.AddVector(&periodicX);
                 checkX.MatrixMultiplication(FullMatrix);
-                triangle = Surface->FindClosestTriangleToVector(&checkX, LC);
-                distance = Surface->GetDistanceSquaredToTriangle(checkX, triangle);
-                if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
-                  ShortestDistance = distance;
-                  ShortestTriangle = triangle;
+                triangle = Surface->FindClosestTriangleToPoint(&checkX, LC );
+                if (triangle != NULL) {
+                  distance = DistanceToTrianglePlane(&checkX, triangle);
+                  outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> (Walker, triangle) ) );
                 }
-              }
-          // insert
-          ShortestDistance = sqrt(ShortestDistance);
-          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (Walker, ShortestTriangle) ) );
-          //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
+          }
         }
       }
@@ -350 +342 @@
 };
 
-/** Returns the start of the bin for a given value.
+/** Returns the index of the bin for a given value.
  * \param value value whose bin to look for
  * \param BinWidth width of bin
  * \param BinStart first bin
  */
-double GetBin ( const double value, const double BinWidth, const double BinStart )
-{
-  Info FunctionInfo(__func__);
-  double bin =(double) (floor((value - BinStart)/BinWidth));
-  return (bin*BinWidth+BinStart);
+int GetBin ( const double value, const double BinWidth, const double BinStart )
+{
+  Info FunctionInfo(__func__);
+  int bin =(int) (floor((value - BinStart)/BinWidth));
+  return (bin);
 };
 
@@ -370 +362 @@
 {
   Info FunctionInfo(__func__);
-  *file << "BinStart\tCount" << endl;
+  *file << "# BinStart\tCount" << endl;
   for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << runner->second << endl;
@@ -383 +375 @@
 {
   Info FunctionInfo(__func__);
-  *file << "BinStart\tAtom1\tAtom2" << endl;
+  *file << "# BinStart\tAtom1\tAtom2" << endl;
   for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
@@ -396 +388 @@
 {
   Info FunctionInfo(__func__);
-  *file << "BinStart\tAtom::x[i]-point.x[i]" << endl;
+  *file << "# BinStart\tAtom::x[i]-point.x[i]" << endl;
   for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first;
@@ -412 +404 @@
 {
   Info FunctionInfo(__func__);
-  *file << "BinStart\tTriangle" << endl;
+  *file << "# BinStart\tTriangle" << endl;
   for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
-  }
-};
-
+    *file << runner->first << "\t" << *(runner->second.second) << endl;
+  }
+};
+