--- trunk/OOPSE/libmdtools/StatWriter.cpp	2003/04/09 13:59:35	484
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/05/20 20:24:07	1180
@@ -1,4 +1,7 @@
-#include <cstring>
+#define _LARGEFILE_SOURCE64
+#define _FILE_OFFSET_BITS 64
+
+#include <string.h>
 #include <iostream>
 #include <fstream>
 
@@ -15,7 +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 );
@@ -29,10 +33,21 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       simError();
     }
     
+    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();
+    }
+
     //outFile.setf( ios::scientific );
-    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n";
+    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
     
- 
+    rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
 
 #ifdef IS_MPI
   }
@@ -52,6 +67,7 @@ StatWriter::~StatWriter( ){
 #endif // is_mpi
 
     outFile.close();
+    rawFile.close();
     delete tStats;
 
 #ifdef IS_MPI
@@ -61,7 +77,8 @@ void StatWriter::writeStat( double currentTime ){
 
 void StatWriter::writeStat( double currentTime ){
 
-  double totE, potE, kinE, temp, press, vol, enthalpy;
+  double totE, potE, kinE, temp, press, vol;
+  double conservedQuantity;
 
   totE = tStats->getTotalE();
   potE = tStats->getPotential();
@@ -69,8 +86,7 @@ void StatWriter::writeStat( double currentTime ){
   temp = tStats->getTemperature();
   press = tStats->getPressure();
   vol = tStats->getVolume();
-  enthalpy = tStats->getEnthalpy();
-
+  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
 #ifdef IS_MPI
   if(worldRank == 0 ){
 #endif // is_mpi
@@ -84,7 +100,7 @@ void StatWriter::writeStat( double currentTime ){
       << temp << "\t"
       << press << "\t"
       << vol << "\t"
-      << enthalpy << "\n";
+      << conservedQuantity << "\n";
 
     outFile.flush();
 
@@ -92,3 +108,27 @@ 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
+}