Changeset 1c7aed for molecuilder/src

Timestamp:

Jan 30, 2010, 7:00:47 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

09ed91, bc46c1

Parents:

14c0f0

Message:

Output....Correlation() don't prepend header line with '#', BinData() changed to just calculate BinEnd by itself.

• BinData(): If BinEnd < BinStart, BinStart is taken over and just BinEnd calculate by GetMinMax().
• this is needed for many histograms to be added on top of one another, there we need to have the same bins in each.
• in all Output..Correlation() functions the '#' was eliminiated as pgfplots does not like it.

Location:

molecuilder/src

Files:

• analysis_correlation.cpp (modified) (4 diffs)
• analysis_correlation.hpp (modified) (2 diffs)

molecuilder/src/analysis_correlation.cpp

@@ -370 +370 @@
 {
   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 +383 @@
 {
   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 +396 @@
 {
   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 +412 @@
 {
   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;

molecuilder/src/analysis_correlation.hpp

@@ -90 +90 @@
 /** Puts given correlation data into bins of given size (histogramming).
  * Note that BinStart and BinEnd are desired to fill the complete range, even where Bins are zero. If this is
- * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater.
+ * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater. If a
+ * certain start value is desired, give BinStart and a BinEnd that is smaller than BinStart, then only BinEnd will be
+ * calculated automatically, i.e. BinStart = 0. and BinEnd = -1. .
  * Also note that the range is given inclusive, i.e. [ BinStart, BinEnd ].
  * \param *map map of doubles to count
@@ -114 +116 @@
   if (BinStart == BinEnd) { // if same, find range ourselves
     GetMinMax( map, start, end);
-  } else { // if not, initialise range to zero
+  } else if (BinEnd < BinStart) { // if BinEnd smaller, just look for new max
+    GetMinMax( map, start, end);
+    start = BinStart;
+  } else { // else take both values
     start = BinStart;
     end = BinEnd;