--- trunk/OOPSE/libmdtools/StatWriter.cpp	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/05/27 20:06:38	1207
@@ -1,4 +1,7 @@
-#include <cstring>
+#define _LARGEFILE_SOURCE64
+#define _FILE_OFFSET_BITS 64
+
+#include <string.h>
 #include <iostream>
 #include <fstream>
 
@@ -15,9 +18,10 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
 #endif // is_mpi
 
     strcpy( outName, entry_plug->statusName );
-    
-    std::cerr << "Opening " << outName << " for stat\n";
+    strcpy( rawName, entry_plug->rawPotName );
 
+    //std::cerr << "Opening " << outName << " for stat\n";
+
     outFile.open(outName, ios::out | ios::trunc );
     
     if( !outFile ){
@@ -28,11 +32,24 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       painCave.isFatal = 1;
       simError();
     }
-    
+
     //outFile.setf( ios::scientific );
-    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n";
+    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
   }
@@ -52,6 +69,7 @@ StatWriter::~StatWriter( ){
 #endif // is_mpi
 
     outFile.close();
+    rawFile.close();
     delete tStats;
 
 #ifdef IS_MPI
@@ -61,13 +79,16 @@ void StatWriter::writeStat( double currentTime ){
 
 void StatWriter::writeStat( double currentTime ){
 
-  double totE, potE, kinE, temp;
+  double totE, potE, kinE, temp, press, vol;
+  double conservedQuantity;
 
   totE = tStats->getTotalE();
   potE = tStats->getPotential();
   kinE = tStats->getKinetic();
   temp = tStats->getTemperature();
-
+  press = tStats->getPressure();
+  vol = tStats->getVolume();
+  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
 #ifdef IS_MPI
   if(worldRank == 0 ){
 #endif // is_mpi
@@ -78,10 +99,38 @@ void StatWriter::writeStat( double currentTime ){
       << totE << "\t"
       << potE << "\t"
       << kinE << "\t"
-      << temp << "\n";
+      << temp << "\t"
+      << press << "\t"
+      << vol << "\t"
+      << conservedQuantity << "\n";
+
     outFile.flush();
 
 #ifdef IS_MPI
   }
 #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
+}