--- trunk/OOPSE/libmdtools/DUFF.cpp	2003/06/20 20:29:36	561
+++ trunk/OOPSE/libmdtools/DUFF.cpp	2003/06/24 19:57:54	564
@@ -15,6 +15,13 @@ namespace TPE {  // restrict the access of the folowin
 #include "mpiForceField.h"
 #endif // is_mpi
 
+
+// define some bond Types
+
+#define FIXED_BOND    0
+#define HARMONIC_BOND 1
+
+
 namespace TPE {  // restrict the access of the folowing to this file only.
 
 
@@ -39,10 +46,11 @@ namespace TPE {  // restrict the access of the folowin
   typedef struct{
     char nameA[15];
     char nameB[15];
-    char type[30];
     double d0;
+    double k0;
     int last;      //  0  -> default
                    //  1  -> tells nodes to stop listening
+    int type;
   } bondStruct;
   
   
@@ -172,7 +180,6 @@ namespace TPE {  // restrict the access of the folowin
       next = NULL;
       nameA[0] = '\0';
       nameB[0] = '\0';
-      type[0] = '\0';
     }
     ~LinkedBondType(){ if( next != NULL ) delete next; }
 
@@ -207,8 +214,9 @@ namespace TPE {  // restrict the access of the folowin
 	next = new LinkedBondType();
 	strcpy(next->nameA, info.nameA);
 	strcpy(next->nameB, info.nameB);
-	strcpy(next->type,  info.type);
+	next->type = info.type;
 	next->d0 = info.d0;
+	next->k0 = info.k0;
       }
     }
     
@@ -216,8 +224,9 @@ namespace TPE {  // restrict the access of the folowin
     void duplicate( bondStruct &info ){
       strcpy(info.nameA, nameA);
       strcpy(info.nameB, nameB);
-      strcpy(info.type,  type);
+      info.type = type;
       info.d0   = d0;
+      info.k0   = k0;
       info.last = 0;
     }
 
@@ -226,8 +235,9 @@ namespace TPE {  // restrict the access of the folowin
 
     char nameA[15];
     char nameB[15];
-    char type[30];
+    int type;
     double d0;
+    double k0;
 
     LinkedBondType* next;
   };
@@ -468,7 +478,7 @@ DUFF::DUFF(){
   // Init the bondStruct mpi type
   
   bondStruct bondProto; // mpiPrototype
-  int bondBC[3] = {60,1,1};  // block counts
+  int bondBC[3] = {30,2,2};  // block counts
   MPI_Aint bondDspls[3];           // displacements
   MPI_Datatype bondMbrTypes[3];    // member mpi types
   
@@ -1189,12 +1199,28 @@ void DUFF::initializeBonds( int nBonds, Bond** bondArr
       simError();
     }
     
-    if( !strcmp( currentBondType->type, "fixed" ) ){
-      
+    switch( currentBondType->type ){
+
+    case FIXED_BOND:
+            
       bondArray[i] = new ConstrainedBond( *the_atoms[a], 
 					  *the_atoms[b],
 					  currentBondType->d0 );
       entry_plug->n_constraints++;
+      break;
+
+    case HARMONIC_BOND:
+      
+      bondArray[i] = new HarmonicBond( *the_atoms[a],
+				       *the_atoms[b],
+				       currentBondType->d0,
+				       currentBondType->k0 );
+      break;
+      
+    default:
+
+      break;
+      // do nothing
     }
   }
 }
@@ -1479,6 +1505,7 @@ int TPE::parseBond( char *lineBuffer, int lineNum, bon
 int TPE::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){
  
   char* the_token;
+  char bondType[30];
   
   the_token = strtok( lineBuffer, " \n\t,;" );
   if( the_token != NULL ){
@@ -1501,9 +1528,23 @@ int TPE::parseBond( char *lineBuffer, int lineNum, bon
       simError();
     }
     
-    strcpy( info.type, the_token );
+    strcpy( bondType, the_token );
     
-    if( !strcmp( info.type, "fixed" ) ){
+    if( !strcmp( bondType, "fixed" ) ){
+      info.type = FIXED_BOND;
+      
+      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
+	sprintf( painCave.errMsg,
+		 "Error parseing BondTypes: line %d\n", lineNum );
+	painCave.isFatal = 1;
+	simError();
+      }
+      
+      info.d0 = atof( the_token );
+    }
+    else if( !strcmp( bondType, "harmonic" ) ){
+      info.type = HARMONIC_BOND;
+      
       if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
 	sprintf( painCave.errMsg,
 		 "Error parseing BondTypes: line %d\n", lineNum );
@@ -1512,7 +1553,17 @@ int TPE::parseBond( char *lineBuffer, int lineNum, bon
       }
       
       info.d0 = atof( the_token );
+
+      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
+	sprintf( painCave.errMsg,
+		 "Error parseing BondTypes: line %d\n", lineNum );
+	painCave.isFatal = 1;
+	simError();
+      }
+      
+      info.k0 = atof( the_token );
     }
+
     else{
       sprintf( painCave.errMsg, 
 	       "Unknown DUFF bond type \"%s\" at line %d\n",