--- trunk/OOPSE/libmdtools/DUFF.cpp	2003/07/17 20:32:24	635
+++ trunk/OOPSE/libmdtools/DUFF.cpp	2004/01/22 17:34:20	976
@@ -1,6 +1,6 @@
-#include <cstdlib>
-#include <cstdio>
-#include <cstring>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
 
 #include <iostream>
 using namespace std;
@@ -32,6 +32,7 @@ namespace DUFF_NS {  // restrict the access of the fol
     double mass;
     double epslon;
     double sigma;
+    double charge;
     double dipole;
     double w0;
     double v0;
@@ -41,6 +42,7 @@ namespace DUFF_NS {  // restrict the access of the fol
     double rlp;
     double rup;
     int isSSD;
+    int isCharge;
     int isDipole;
     int ident;
     int last;      //  0  -> default
@@ -454,7 +456,6 @@ DUFF::DUFF(){
   char* ffPath_env = "FORCE_PARAM_PATH";
   char* ffPath;
   char temp[200];
-  char errMsg[1000];
 
   headAtomType       = NULL; 
   currentAtomType    = NULL;
@@ -476,7 +477,7 @@ DUFF::DUFF(){
   // Init the atomStruct mpi type
 
   atomStruct atomProto; // mpiPrototype
-  int atomBC[3] = {15,6,4};  // block counts
+  int atomBC[3] = {15,12,5};  // block counts
   MPI_Aint atomDspls[3];           // displacements
   MPI_Datatype atomMbrTypes[3];    // member mpi types
 
@@ -658,12 +659,7 @@ void DUFF::readParams( void ){
 
 void DUFF::readParams( void ){
 
-  int i, a, b, c, d;
   int identNum;
-  char* atomA;
-  char* atomB;
-  char* atomC;
-  char* atomD;
   
   atomStruct atomInfo;
   bondStruct bondInfo;
@@ -735,8 +731,6 @@ void DUFF::readParams( void ){
     while( currentAtomType != NULL ){
       currentAtomType->duplicate( atomInfo );
 
- 
-
       sendFrcStruct( &atomInfo, mpiAtomStructType );
 
       sprintf( checkPointMsg,
@@ -754,21 +748,19 @@ void DUFF::readParams( void ){
   else{
     
     // listen for node 0 to send out the force params
-    
+
     MPIcheckPoint();
 
     headAtomType = new LinkedAtomType;
-    recieveFrcStruct( &atomInfo, mpiAtomStructType );
+    receiveFrcStruct( &atomInfo, mpiAtomStructType );
     
     while( !atomInfo.last ){
 
-
-
       headAtomType->add( atomInfo );
       
       MPIcheckPoint();
 
-      recieveFrcStruct( &atomInfo, mpiAtomStructType );
+      receiveFrcStruct( &atomInfo, mpiAtomStructType );
     }
   }
 
@@ -785,13 +777,13 @@ void DUFF::readParams( void ){
   int isGB = 0;
   int isLJ = 1;
   int isEAM =0;
-  double GB_dummy = 0.0;
-  
-  
+  int isCharge = 0;
+  double charge=0.0;
+    
   currentAtomType = headAtomType->next;;
   while( currentAtomType != NULL ){
     
-    if(currentAtomType->isDipole) entry_plug->useDipole = 1;
+    if(currentAtomType->isDipole) entry_plug->useDipoles = 1;
     if(currentAtomType->isSSD) {
       entry_plug->useSticky = 1;
       set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), 
@@ -808,8 +800,10 @@ void DUFF::readParams( void ){
 		 &(currentAtomType->isDipole),
 		 &isGB,
 		 &isEAM,
+		 &isCharge,
 		 &(currentAtomType->epslon),
 		 &(currentAtomType->sigma),
+		 &charge,
 		 &(currentAtomType->dipole),
 		 &isError );
       if( isError ){
@@ -900,11 +894,11 @@ void DUFF::readParams( void ){
     MPIcheckPoint(); 
 
     headBondType = new LinkedBondType;
-    recieveFrcStruct( &bondInfo, mpiBondStructType );
+    receiveFrcStruct( &bondInfo, mpiBondStructType );
     while( !bondInfo.last ){
 
       headBondType->add( bondInfo );
-      recieveFrcStruct( &bondInfo, mpiBondStructType );
+      receiveFrcStruct( &bondInfo, mpiBondStructType );
     }
   }
 
@@ -983,11 +977,11 @@ void DUFF::readParams( void ){
     MPIcheckPoint();
 
     headBendType = new LinkedBendType;
-    recieveFrcStruct( &bendInfo, mpiBendStructType );
+    receiveFrcStruct( &bendInfo, mpiBendStructType );
     while( !bendInfo.last ){
 
       headBendType->add( bendInfo );
-      recieveFrcStruct( &bendInfo, mpiBendStructType );
+      receiveFrcStruct( &bendInfo, mpiBendStructType );
     }
   }
 
@@ -1068,11 +1062,11 @@ void DUFF::readParams( void ){
     MPIcheckPoint();
 
     headTorsionType = new LinkedTorsionType;
-    recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
+    receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
     while( !torsionInfo.last ){
 
       headTorsionType->add( torsionInfo );
-      recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
+      receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
     }
   }
 
@@ -1310,7 +1304,8 @@ void DUFF::initializeBends( int nBends, Bend** bendArr
 	}
 	
 	gBend = new GhostBend( *the_atoms[a], 
-			       *the_atoms[b] );			       
+			       *the_atoms[b]);
+			       			      		       
 	gBend->setConstants( currentBendType->k1,
 			     currentBendType->k2,
 			     currentBendType->k3,
@@ -1326,7 +1321,7 @@ void DUFF::initializeBends( int nBends, Bend** bendArr
 			     currentBendType->k3,
 			     currentBendType->t0 );
 	bendArray[i] = qBend;
-      }
+      }      
     }
   }
 }
@@ -1610,6 +1605,8 @@ int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
       }
       
       info.d0 = atof( the_token );
+      
+      info.k0=0.0;
     }
     else if( !strcmp( bondType, "harmonic" ) ){
       info.type = HARMONIC_BOND;
@@ -1636,7 +1633,7 @@ int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
     else{
       sprintf( painCave.errMsg, 
 	       "Unknown DUFF bond type \"%s\" at line %d\n",
-	       info.type,
+	       bondType,
 	       lineNum );
       painCave.isFatal = 1;
       simError();