--- trunk/OOPSE/libBASS/Globals.cpp	2004/05/11 04:21:52	1153
+++ trunk/OOPSE/libBASS/Globals.cpp	2004/06/01 14:27:28	1210
@@ -66,6 +66,10 @@
 #define G_ZCONSGAP          45
 #define G_ZCONSFIXTIME      46
 #define G_ZCONSUSINGSMD     47
+#define G_USE_SOLID_THERM_INT     48
+#define G_USE_LIQUID_THERM_INT    49
+#define G_THERM_INT_LAMBDA  50
+#define G_THERM_INT_K       51
 
 Globals::Globals(){
   
@@ -117,17 +121,21 @@ Globals::Globals(){
   addHash( "useInitialTime",                       G_USEINITTIME);
   addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
   addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
-  addHash( "minimizer", G_MINIMIZER);
-  addHash( "minMaxIter", G_MIN_MAXITER);
-  addHash( "minWriteFrq", G_MIN_WRITEFRQ);
-  addHash( "minStepSize", G_MIN_STEPSIZE);
-  addHash( "minFTol", G_MIN_FTOL);
-  addHash( "minGTol", G_MIN_GTOL);
-  addHash( "minLSTol", G_MIN_LSTOL);
-  addHash( "minLSMaxIter", G_MIN_LSMAXITER);
-  addHash( "zconsGap", G_ZCONSGAP);
-  addHash( "zconsFixtime", G_ZCONSFIXTIME);
-  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
+  addHash( "minimizer",                            G_MINIMIZER);
+  addHash( "minMaxIter",                           G_MIN_MAXITER);
+  addHash( "minWriteFrq",                          G_MIN_WRITEFRQ);
+  addHash( "minStepSize",                          G_MIN_STEPSIZE);
+  addHash( "minFTol",                              G_MIN_FTOL);
+  addHash( "minGTol",                              G_MIN_GTOL);
+  addHash( "minLSTol",                             G_MIN_LSTOL);
+  addHash( "minLSMaxIter",                         G_MIN_LSMAXITER);
+  addHash( "zconsGap",                             G_ZCONSGAP);
+  addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
+  addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
+  addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
+  addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
+  addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
+  addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
 
   strcpy( mixingRule,"standard");  //default mixing rules to standard.
   usePBC = 1; //default  periodic boundry conditions to on
@@ -135,6 +143,8 @@ Globals::Globals(){
   useInitTime = 0; // default to pull init time from the init file
   useInitXSstate = 0; // default to pull the extended state from the init file
   orthoBoxTolerance = 1E-6;
+  useSolidThermInt = 0; // default solid-state thermodynamic integration to off
+  useLiquidThermInt = 0; // default liquid thermodynamic integration to off
 
   have_force_field =  0;
   have_n_components = 0;
@@ -180,6 +190,8 @@ Globals::Globals(){
   have_minimizer_gtol = 0;
   have_minimizer_ls_tol = 0;
   have_minimizer_ls_maxiteration = 0;
+  have_thermodynamic_integration_lambda = 0;
+  have_thermodynamic_integration_k = 0;
 
 }
 
@@ -1568,8 +1580,102 @@ int Globals::globalAssign( event* the_event ){
 	  strdup( "Global error. seed unrecognized.\n" );
 	return 0;
 	break;
+      }
+      break;
+
+    case G_USE_SOLID_THERM_INT:
+      if( the_type == STRING ){
+	
+	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
+	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
+	else{
+	  the_event->err_msg = 
+	    strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
+	  return 0;
+	}
+	return 1;
+      }
+      
+      the_event->err_msg = 
+	strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
+      return 0;
+      break;
+
+    case G_USE_LIQUID_THERM_INT:
+      if( the_type == STRING ){
+	
+	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
+	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
+	else{
+	  the_event->err_msg = 
+	    strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
+	  return 0;
+	}
+	return 1;
       }
+      
+      the_event->err_msg = 
+	strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
+      return 0;
       break;
+
+    case G_THERM_INT_LAMBDA:
+      switch( the_type ){
+	
+      case STRING:
+        the_event->err_msg = 
+          strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" );
+        return 1;
+        break;
+        
+      case DOUBLE:
+        thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
+        have_thermodynamic_integration_lambda = 1;
+        return 1;
+        break;
+        
+      case INT:
+        thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
+        have_thermodynamic_integration_lambda = 1;
+        return 1;
+        break;
+        
+      default:
+        the_event->err_msg = 
+          strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" );
+        return 0;
+        break;
+      }
+      break;      
+
+    case G_THERM_INT_K:
+      switch( the_type ){
+	
+      case STRING:
+        the_event->err_msg = 
+          strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" );
+        return 1;
+        break;
+        
+      case DOUBLE:
+        thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
+        have_thermodynamic_integration_k = 1;
+        return 1;
+        break;
+        
+      case INT:
+        thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
+        have_thermodynamic_integration_k = 1;
+        return 1;
+        break;
+        
+      default:
+        the_event->err_msg = 
+          strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" );
+        return 0;
+        break;
+      }
+      break;      
       // add more token cases here.
 
     }