--- trunk/OOPSE/libmdtools/DUFF.cpp	2003/08/20 19:42:31	707
+++ trunk/OOPSE/libmdtools/DUFF.cpp	2004/01/16 15:01:14	950
@@ -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;
@@ -734,8 +730,6 @@ void DUFF::readParams( void ){
     currentAtomType = headAtomType->next; //skip the first element who is a place holder.
     while( currentAtomType != NULL ){
       currentAtomType->duplicate( atomInfo );
-
- 
 
       sendFrcStruct( &atomInfo, mpiAtomStructType );
 
@@ -754,7 +748,7 @@ void DUFF::readParams( void ){
   else{
     
     // listen for node 0 to send out the force params
-    
+
     MPIcheckPoint();
 
     headAtomType = new LinkedAtomType;
@@ -762,8 +756,6 @@ void DUFF::readParams( void ){
     
     while( !atomInfo.last ){
 
-
-
       headAtomType->add( atomInfo );
       
       MPIcheckPoint();
@@ -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 ){
@@ -1639,7 +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();