--- trunk/OOPSE/libmdtools/StatWriter.cpp	2004/05/27 20:06:38	1207
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/06/01 17:15:43	1212
@@ -36,7 +36,7 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
     //outFile.setf( ios::scientific );
     outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
     
-    if (entry_plug->useThermInt) {
+    if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
       rawFile.open(rawName, ios::out | ios::trunc );
       
       if( !rawFile ){
@@ -51,6 +51,34 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       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
   }