Changeset 850e50 for molecuilder/src/analysis_correlation.cpp

Timestamp:

Feb 21, 2010, 1:34:41 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

b1d8ab5

Parents:

1074cb

Message:

Filling has a MaxDistance, somes changes to the Correlation Analysis.

Correlation:

• OutputCorrelation() have setprecision(8), as irregularities appeared in the output files with regard to the number of digits.
• ParseCommandLineOptions() for case 'C' now needs BinStart and BinEnd. However, may be set to 0,0 (search for yourself), or (0,-1) (start at 0, but search end for yourself).
• BUGFIX: argument index of element parameter was wrong from the change [E/P/S].

Filling:

• PrepareClustersinWater() has new parameter MaxDistance, which is similar to Boundary only for the maximum thickness of water layer.
• ParseCommandLineOptions() has new option -FF, if MaxDistance is set to -1, it is ignored.

File:

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

molecuilder/src/analysis_correlation.cpp

@@ -372 +372 @@
   *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 +385 @@
   *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 +400 @@
     *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;
   }
@@ -414 +414 @@
   *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;
-  }
-};
-
+    *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
+  }
+};
+