Changes in src/analysis_correlation.cpp [790807:58ed4a]

File:

• src/analysis_correlation.cpp (modified) (18 diffs)

src/analysis_correlation.cpp

@@ -15 +15 @@
 #include "tesselation.hpp"
 #include "tesselationhelpers.hpp"
+#include "triangleintersectionlist.hpp"
 #include "vector.hpp"
 #include "verbose.hpp"
+#include "World.hpp"
 
 
@@ -34 +36 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -40 +42 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
       atom *Walker = (*MolWalker)->start;
       while (Walker->next != (*MolWalker)->end) {
@@ -55 +57 @@
                 if (Walker->nr < OtherWalker->nr)
                   if ((type2 == NULL) || (OtherWalker->type == type2)) {
-                    distance = Walker->node->PeriodicDistance(OtherWalker->node, (*MolWalker)->cell_size);
+                    distance = Walker->node->PeriodicDistance(OtherWalker->node, World::get()->cell_size);
                     //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
                     outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
@@ -90 +92 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -96 +98 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
-      eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
       atom *Walker = (*MolWalker)->start;
       while (Walker->next != (*MolWalker)->end) {
@@ -174 +176 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          distance = Walker->node->PeriodicDistance(point, (*MolWalker)->cell_size);
+          distance = Walker->node->PeriodicDistance(point, World::get()->cell_size);
           Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
           outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
@@ -208 +210 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
       Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
@@ -255 +257 @@
 
   if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
-    Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
     return outmap;
   }
@@ -261 +263 @@
   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;
@@ -312 +315 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
       Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
@@ -330 +333 @@
                 checkX.AddVector(&periodicX);
                 checkX.MatrixMultiplication(FullMatrix);
-                triangle = Surface->FindClosestTriangleToVector(&checkX, LC);
-                distance = Surface->GetDistanceSquaredToTriangle(checkX, triangle);
+                TriangleIntersectionList Intersections(&checkX,Surface,LC);
+                distance = Intersections.GetSmallestDistance();
+                triangle = Intersections.GetClosestTriangle();
                 if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
                   ShortestDistance = distance;
@@ -338 +342 @@
               }
           // 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 +353 @@
 };
 
-/** 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);
 };
 
@@ -372 +375 @@
   *file << "BinStart\tCount" << endl;
   for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
-    *file << runner->first << "\t" << runner->second << endl;
+    *file << setprecision(8) << runner->first << "\t" << runner->second << endl;
   }
 };
@@ -385 +388 @@
   *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;
+    *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
   }
 };
@@ -400 +403 @@
     *file << runner->first;
     for (int i=0;i<NDIM;i++)
-      *file << "\t" << (runner->second.first->node->x[i] - runner->second.second->x[i]);
+      *file << "\t" << setprecision(8) << (runner->second.first->node->x[i] - runner->second.second->x[i]);
     *file << endl;
   }
@@ -413 +416 @@
   Info FunctionInfo(__func__);
   *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;
-  }
-};
-
+  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;
+    }
+};
+