Changeset f7b476 for molecuilder/src/analysis_correlation.cpp

Timestamp:

Mar 1, 2010, 10:10:13 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

e49719

Parents:

075d08

git-author:

Frederik Heber <heber@…> (03/01/10 20:48:40)

git-committer:

Frederik Heber <heber@…> (03/01/10 22:10:13)

Message:

New class TriangleIntersection List and (hopefully) final fix of CorrelationToSurface().

• Distances to surface were still calculated between the vector and the triangle plane not the triangle itself. Although functions such as BoundaryTriangleSet::GetClosestPointInsideTriangle had already been written.
• As in class Tesselation there were many functions that all did the same: Calculate intersections between a point and all closeby triangles and then get the intersection or calculate this minimum distance and so ...
• ... this was all put into a new class (in a new file): TriangleIntersectionList whose constructor scans all nearby triangles and put the calculates Intersections in the triangle into a list.
• Functions as IsInside(), GetSmallestDistance(), GetClosestIntersection() and GetClosestTriangle() bring the desired functionality to the outside.
• Respective functions in class Tesselation just make use of this new class and its member functions.
• CorrelationToSurface() also directly instantiates this class to effectively use two of its functions.
• Makefile.am has this new file in its SOURCES and HEADERS.
• Tesselation:GetDistanceSquaredToSurface() -> Tesselation:GetDistanceToSurface(), FillBoxWithMolecule() has been adapted to this change.

AnalysisCorrelationToSurfaceUnitTest:

• still has errors in it, as the distance were wrong before (because with respect to triangle plane, not triangle). Hence, the test was corrected.

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/analysis_correlation.cpp (modified) (4 diffs)

molecuilder/src/analysis_correlation.cpp

@@ -15 +15 @@
 #include "tesselation.hpp"
 #include "tesselationhelpers.hpp"
+#include "triangleintersectionlist.hpp"
 #include "vector.hpp"
 #include "verbose.hpp"
@@ -255 +256 @@
 
   if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
-    Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
+    eLog() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
     return outmap;
   }
@@ -261 +262 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
-      atom *Walker = (*MolWalker)->start;
-      while (Walker->next != (*MolWalker)->end) {
-        Walker = Walker->next;
-        Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
+      Log() << Verbose(1) << "Current molecule is " << (*MolWalker)->name << "." << endl;
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        //Log() << Verbose(1) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          triangle = Surface->FindClosestTriangleToVector(Walker->node, LC );
-          if (triangle != NULL) {
-            distance = DistanceToTrianglePlane(Walker->node, triangle);
-            outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> (Walker, triangle) ) );
-          }
-        }
-      }
-    }
+          TriangleIntersectionList Intersections(Walker->node,Surface,LC);
+          distance = Intersections.GetSmallestDistance();
+          triangle = Intersections.GetClosestTriangle();
+          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> (Walker, triangle) ) );
+        }
+      }
+    } else
+      Log() << Verbose(1) << "molecule " << (*MolWalker)->name << " is not active." << endl;
+
 
   return outmap;
@@ -413 +415 @@
   Info FunctionInfo(__func__);
   *file << "BinStart\tTriangle" << endl;
-  for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
-  }
-};
-
+  if (!map->empty())
+    for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
+      *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
+    }
+};
+