--- trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/08/08 21:22:37	673
+++ trunk/OOPSE/libmdtools/EAM_FF.cpp	2004/04/12 20:32:20	1097
@@ -1,6 +1,6 @@
-#include <cstdlib>
-#include <cstdio>
-#include <cstring>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
 
 #include <iostream>
 using namespace std;
@@ -30,10 +30,10 @@ namespace EAM_NS{
     double mass;
     double lattice_constant;
     double eam_drho;  // The distance between each of the points indexed by rho.
+    double eam_rcut;  // The cutoff radius for eam.
     double eam_dr;    // The distance between each of the rho points.    
     int eam_nrho;  // Number of points indexed by rho
     int eam_nr;    // The number of points based on r (Both Phi(r) and Rho(r)).
-    double eam_rcut;  // The cutoff radius for eam.
     int eam_ident; // Atomic number
     int ident;
     int last;      //  0  -> default
@@ -75,8 +75,6 @@ namespace EAM_NS{
 
     void add( atomStruct &info, double *the_eam_rvals,
 	      double *the_eam_rhovals,double *the_eam_Frhovals ){
-
-      int i;
 
       // check for duplicates
       
@@ -164,7 +162,6 @@ EAM_FF::EAM_FF(){
   char* ffPath_env = "FORCE_PARAM_PATH";
   char* ffPath;
   char temp[200];
-  char errMsg[1000];
 
   headAtomType = NULL;
   currentAtomType = NULL;
@@ -182,7 +179,7 @@ EAM_FF::EAM_FF(){
   // Init the atomStruct mpi type
 
   atomStruct atomProto; // mpiPrototype
-  int atomBC[3] = {15,4,6};  // block counts
+  int atomBC[3] = {15,5,5};  // block counts
   MPI_Aint atomDspls[3];           // displacements
   MPI_Datatype atomMbrTypes[3];    // member mpi types
 
@@ -270,12 +267,12 @@ void EAM_FF::calcRcut( void ){
 
 void EAM_FF::calcRcut( void ){
   
-  #ifdef IS_MPI
+#ifdef IS_MPI
   double tempEamRcut = eamRcut;
   MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
 		 MPI_COMM_WORLD);
 #endif  //is_mpi
-  entry_plug->setRcut(eamRcut);
+  entry_plug->setDefaultRcut(eamRcut);
 }
 
 
@@ -305,7 +302,6 @@ void EAM_FF::readParams( void ){
   info.last = 1; // initialize last to have the last set. 
                  // if things go well, last will be set to 0
 
-  int i;
   int identNum;
   double *eam_rvals;    // Z of r values
   double *eam_rhovals;  // rho of r values
@@ -411,7 +407,7 @@ void EAM_FF::readParams( void ){
     MPIcheckPoint();
 
     headAtomType = new LinkedAtomType;
-    recieveFrcStruct( &info, mpiAtomStructType );
+    receiveFrcStruct( &info, mpiAtomStructType );
 
     while( !info.last ){
       
@@ -437,7 +433,7 @@ void EAM_FF::readParams( void ){
       
       MPIcheckPoint();
 
-      recieveFrcStruct( &info, mpiAtomStructType );
+      receiveFrcStruct( &info, mpiAtomStructType );
 
 
     }
@@ -453,8 +449,10 @@ void EAM_FF::readParams( void ){
   int isDipole = 0;
   int isSSD = 0;
   int isGB = 0;
-  int isEAM= 1;
+  int isEAM = 1;
+  int isCharge = 0;
   double dipole = 0.0;
+  double charge = 0.0;
   double eamSigma = 0.0;
   double eamEpslon = 0.0;
   
@@ -469,8 +467,10 @@ void EAM_FF::readParams( void ){
 		 &isDipole,
 		 &isGB,
 		 &isEAM,
+                 &isCharge,
 		 &eamEpslon,
 		 &eamSigma,
+                 &charge,
 		 &dipole,
 		 &isError );
       if( isError ){
@@ -535,9 +535,6 @@ void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
   
   // initialize the atoms
   
-
-  Atom* thisAtom;
-
   for( i=0; i<nAtoms; i++ ){
     
     currentAtomType = headAtomType->find( the_atoms[i]->getType() );
@@ -551,11 +548,9 @@ void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
     
     the_atoms[i]->setMass( currentAtomType->mass );
     the_atoms[i]->setIdent( currentAtomType->ident );
-    the_atoms[i]->setEAM();
-    the_atoms[i]->setEamRcut( currentAtomType->eam_rcut);
 
     if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut;
-
+    
   }
 }