--- trunk/OOPSE/libmdtools/StatWriter.cpp	2003/10/28 16:03:37	829
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/05/27 20:06:38	1207
@@ -1,3 +1,4 @@
+#define _LARGEFILE_SOURCE64
 #define _FILE_OFFSET_BITS 64
 
 #include <string.h>
@@ -17,7 +18,8 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
 #endif // is_mpi
 
     strcpy( outName, entry_plug->statusName );
-    
+    strcpy( rawName, entry_plug->rawPotName );
+
     //std::cerr << "Opening " << outName << " for stat\n";
 
     outFile.open(outName, ios::out | ios::trunc );
@@ -30,11 +32,24 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       painCave.isFatal = 1;
       simError();
     }
-    
+
     //outFile.setf( ios::scientific );
     outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
     
- 
+    if (entry_plug->useThermInt) {
+      rawFile.open(rawName, ios::out | ios::trunc );
+      
+      if( !rawFile ){
+	
+	sprintf( painCave.errMsg,
+		 "Could not open \"%s\" for stat output.\n",
+		 rawName);
+	painCave.isFatal = 1;
+	simError();
+      }
+      
+      rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
+    }
 
 #ifdef IS_MPI
   }
@@ -54,6 +69,7 @@ StatWriter::~StatWriter( ){
 #endif // is_mpi
 
     outFile.close();
+    rawFile.close();
     delete tStats;
 
 #ifdef IS_MPI
@@ -94,3 +110,27 @@ void StatWriter::writeStat( double currentTime ){
   }
 #endif // is_mpi
 }
+
+void StatWriter::writeRaw( double currentTime ){
+
+  double rawPot, rawHarm;
+
+  rawPot = entry_plug->vRaw;
+  rawHarm = entry_plug->vHarm;
+
+#ifdef IS_MPI
+  if(worldRank == 0 ){
+#endif // is_mpi
+
+    rawFile.precision(8);
+    rawFile
+      << currentTime << "\t"
+      << rawPot << "\t"
+      << rawHarm << "\n";
+
+    rawFile.flush();
+
+#ifdef IS_MPI
+  }
+#endif // is_mpi
+}