--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/06/01 15:57:30	1211
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/06/01 17:15:43	1212
@@ -1020,9 +1020,9 @@ void SimSetup::gatherInfo(void){
     info[i].orthoTolerance = globals->getOrthoBoxTolerance();
 
     // check for thermodynamic integration
-    if (globals->getUseThermInt()) {
+    if (globals->getUseSolidThermInt() && !globals->getUseLiquidThermInt()) {
       if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
-	info[i].useThermInt = globals->getUseThermInt();
+	info[i].useSolidThermInt = globals->getUseSolidThermInt();
 	info[i].thermIntLambda = globals->getThermIntLambda();
 	info[i].thermIntK = globals->getThermIntK();
 	
@@ -1032,7 +1032,36 @@ void SimSetup::gatherInfo(void){
       else {
 	sprintf(painCave.errMsg,
 		"SimSetup Error:\n"
-		"\tKeyword useThermInt was set to 'true' but\n"
+		"\tKeyword useSolidThermInt was set to 'true' but\n"
+		"\tthermodynamicIntegrationLambda (and/or\n"
+		"\tthermodynamicIntegrationK) was not specified.\n"
+		"\tPlease provide a lambda value and k value in your .bass file.\n");
+	painCave.isFatal = 1;
+	simError();    
+      }
+    }
+    else if(globals->getUseLiquidThermInt()) {
+      if (globals->getUseSolidThermInt()) {
+	sprintf( painCave.errMsg,
+		 "SimSetup Warning: It appears that you have both solid and\n"
+		 "\tliquid thermodynamic integration activated in your .bass\n"
+		 "\tfile. To avoid confusion, specify only one technique in\n"
+		 "\tyour .bass file. Liquid-state thermodynamic integration\n"
+		 "\twill be assumed for the current simulation. If this is not\n"
+		 "\twhat you desire, set useSolidThermInt to 'true' and\n"
+		 "\tuseLiquidThermInt to 'false' in your .bass file.\n");
+	painCave.isFatal = 0;
+	simError();
+      }
+      if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
+	info[i].useLiquidThermInt = globals->getUseLiquidThermInt();
+	info[i].thermIntLambda = globals->getThermIntLambda();
+	info[i].thermIntK = globals->getThermIntK();
+      }
+      else {
+	sprintf(painCave.errMsg,
+		"SimSetup Error:\n"
+		"\tKeyword useLiquidThermInt was set to 'true' but\n"
 		"\tthermodynamicIntegrationLambda (and/or\n"
 		"\tthermodynamicIntegrationK) was not specified.\n"
 		"\tPlease provide a lambda value and k value in your .bass file.\n");
@@ -1043,9 +1072,10 @@ void SimSetup::gatherInfo(void){
     else if(globals->haveThermIntLambda() || globals->haveThermIntK()){
 	sprintf(painCave.errMsg,
 		"SimSetup Warning: If you want to use Thermodynamic\n"
-		"\tIntegration, set useThermInt to 'true' in your .bass file.\n"
-		"\tThe useThermInt keyword is 'false' by default, so your\n"
-		"\tlambda and/or k values are being ignored.\n");
+		"\tIntegration, set useSolidThermInt or useLiquidThermInt to\n"
+		"\t'true' in your .bass file.  These keywords are set to\n"
+		"\t'false' by default, so your lambda and/or k values are\n"
+		"\tbeing ignored.\n");
 	painCave.isFatal = 0;
 	simError();   
     }