--- trunk/OOPSE/libmdtools/StatWriter.cpp	2003/08/26 20:12:51	723
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/06/01 17:15:43	1212
@@ -1,6 +1,7 @@
+#define _LARGEFILE_SOURCE64
 #define _FILE_OFFSET_BITS 64
 
-#include <cstring>
+#include <string.h>
 #include <iostream>
 #include <fstream>
 
@@ -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 );
@@ -30,12 +32,53 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       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";
     
- 
+    if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
+      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";
+    }
 
+    if (entry_plug->useLiquidThermInt) {
+      if (entry_plug->useSolidThermInt) {
+	sprintf( painCave.errMsg,
+		 "It appears that you have both solid and liquid thermodynamic\n"
+		 "integration activated in your .bass file. To avoid confusion,\n"
+		 "specify only one technique in your .bass file. Liquid-state\n"
+		 "thermodynamic integration will be assumed for the current\n"
+		 "simulation. If this is not what you desire, set useSolidThermInt\n"
+		 "to 'true' and useLiquidThermInt to 'false' in your .bass file.",
+		 rawName);
+	painCave.isFatal = 0;
+	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();
+      }
+      
+      rawFile << "#time(fs)\tRaw Pot\n";
+    }
+
 #ifdef IS_MPI
   }
 
@@ -54,6 +97,7 @@ StatWriter::~StatWriter( ){
 #endif // is_mpi
 
     outFile.close();
+    rawFile.close();
     delete tStats;
 
 #ifdef IS_MPI
@@ -63,7 +107,8 @@ 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();
@@ -71,8 +116,7 @@ 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
@@ -86,7 +130,7 @@ void StatWriter::writeStat( double currentTime ){
       << temp << "\t"
       << press << "\t"
       << vol << "\t"
-      << enthalpy << "\n";
+      << conservedQuantity << "\n";
 
     outFile.flush();
 
@@ -94,3 +138,27 @@ 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
+}