Changes in src/analysis_correlation.cpp [b34306:a67d19]

File:

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

src/analysis_correlation.cpp

@@ -36 +36 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -42 +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;
-      atom *Walker = (*MolWalker)->start;
-      while (Walker->next != (*MolWalker)->end) {
-        Walker = Walker->next;
-        Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        DoLog(3) && (Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl);
         if ((type1 == NULL) || (Walker->type == type1)) {
           for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
             if ((*MolOtherWalker)->ActiveFlag) {
-              Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl;
+              DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
               atom *OtherWalker = (*MolOtherWalker)->start;
               while (OtherWalker->next != (*MolOtherWalker)->end) { // only go up to Walker
                 OtherWalker = OtherWalker->next;
-                Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl;
+                DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl);
                 if (Walker->nr < OtherWalker->nr)
                   if ((type2 == NULL) || (OtherWalker->type == type2)) {
@@ -92 +92 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -100 +100 @@
       double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
-      eLog() << 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;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        DoLog(3) && (Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl);
         if ((type1 == NULL) || (Walker->type == type1)) {
           periodicX.CopyVector(Walker->node);
@@ -117 +117 @@
                 for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
                   if ((*MolOtherWalker)->ActiveFlag) {
-                    Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl;
+                    DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
                     atom *OtherWalker = (*MolOtherWalker)->start;
                     while (OtherWalker->next != (*MolOtherWalker)->end) { // only go up to Walker
                       OtherWalker = OtherWalker->next;
-                      Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl;
+                      DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl);
                       if (Walker->nr < OtherWalker->nr)
                         if ((type2 == NULL) || (OtherWalker->type == type2)) {
@@ -164 +164 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    Log() << Verbose(1) <<"No molecule given." << endl;
+    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -170 +170 @@
   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;
+      DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        DoLog(3) && (Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl);
         if ((type == NULL) || (Walker->type == type)) {
           distance = Walker->node->PeriodicDistance(point, World::get()->cell_size);
-          Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
+          DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
           outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
         }
@@ -204 +204 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    Log() << Verbose(1) <<"No molecule given." << endl;
+    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -212 +212 @@
       double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
-      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;
+      DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        DoLog(3) && (Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl);
         if ((type == NULL) || (Walker->type == type)) {
           periodicX.CopyVector(Walker->node);
@@ -228 +228 @@
                 checkX.MatrixMultiplication(FullMatrix);
                 distance = checkX.Distance(point);
-                Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
+                DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
                 outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
               }
@@ -257 +257 @@
 
   if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
-    eLog() << 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;
   }
@@ -263 +263 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      Log() << Verbose(1) << "Current molecule is " << (*MolWalker)->name << "." << endl;
+      DoLog(1) && (Log() << Verbose(1) << "Current molecule is " << (*MolWalker)->name << "." << endl);
       atom *Walker = (*MolWalker)->start;
       while (Walker->next != (*MolWalker)->end) {
@@ -276 +276 @@
       }
     } else
-      Log() << Verbose(1) << "molecule " << (*MolWalker)->name << " is not active." << endl;
+      DoLog(1) && (Log() << Verbose(1) << "molecule " << (*MolWalker)->name << " is not active." << endl);
 
 
@@ -307 +307 @@
 
   if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
-    Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
+    DoLog(1) && (Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
     return outmap;
   }
@@ -317 +317 @@
       double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
-      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;
+      DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+      atom *Walker = (*MolWalker)->start;
+      while (Walker->next != (*MolWalker)->end) {
+        Walker = Walker->next;
+        DoLog(3) && (Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl);
         if ((type == NULL) || (Walker->type == type)) {
           periodicX.CopyVector(Walker->node);
@@ -333 +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;
@@ -341 +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;
@@ -353 +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);
 };