Changeset e72287 for molecuilder

Timestamp:

Oct 17, 2009, 4:42:37 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

25e34b

Parents:

543794

Message:

Functions to output correlations directly added.

• new analysis_correlation function: OutputPairCorrelation(), OutputCorrelationToPoint(), OutputCorrelationToSurface()

Location:

molecuilder/src

Files:

• analysis_correlation.cpp (modified) (1 diff)
• analysis_correlation.hpp (modified) (1 diff)

molecuilder/src/analysis_correlation.cpp

@@ -142 +142 @@
   }
 };
+
+/** Prints correlation (double, (atom*,atom*) ) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputPairCorrelation( ofstream *file, PairCorrelationMap *map )
+{
+  *file << "# BinStart\tAtom1\tAtom2" << endl;
+  for (PairCorrelationMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
+  }
+};
+
+/** Prints correlation (double, int) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputCorrelationToPoint( ofstream *file, CorrelationToPointMap *map )
+{
+  *file << "# BinStart\tAtom::x[i]-point.x[i]" << endl;
+  for (CorrelationToPointMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first;
+    for (int i=0;i<NDIM;i++)
+      *file << "\t" << (runner->second.first->node->x[i] - runner->second.second->x[i]);
+    *file << endl;
+  }
+};
+
+/** Prints correlation (double, int) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputCorrelationToSurface( ofstream *file, CorrelationToSurfaceMap *map )
+{
+  *file << "# BinStart\tTriangle" << endl;
+  for (CorrelationToSurfaceMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first << "\t" << *(runner->second.second) << endl;
+  }
+};
+

molecuilder/src/analysis_correlation.hpp

@@ -50 +50 @@
 double GetBin ( double value, double BinWidth, double BinStart );
 void OutputCorrelation( ofstream *file, BinPairMap *map );
+void OutputPairCorrelation( ofstream *file, BinPairMap *map );
+void OutputCorrelationToPoint( ofstream *file, BinPairMap *map );
+void OutputCorrelationToSurface( ofstream *file, BinPairMap *map );