--- trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/07/30 21:17:01	657
+++ trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/11/10 21:50:36	859
@@ -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
@@ -76,8 +76,6 @@ namespace EAM_NS{
     void add( atomStruct &info, double *the_eam_rvals,
 	      double *the_eam_rhovals,double *the_eam_Frhovals ){
 
-      int i;
-
       // check for duplicates
       
       if( !strcmp( info.name, name ) ){
@@ -164,11 +162,13 @@ EAM_FF::EAM_FF(){
   char* ffPath_env = "FORCE_PARAM_PATH";
   char* ffPath;
   char temp[200];
-  char errMsg[1000];
 
   headAtomType = NULL;
   currentAtomType = NULL;
 
+  // Set eamRcut to 0.0
+  eamRcut = 0.0;
+
   // do the funtion wrapping
   wrapMeFF( this );
 
@@ -179,7 +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
 
@@ -266,9 +266,13 @@ void EAM_FF::calcRcut( void ){
 
 
 void EAM_FF::calcRcut( void ){
-  double tempEamRcut;
-
-  entry_plug->setRcut(eamRcut);
+  
+  #ifdef IS_MPI
+  double tempEamRcut = eamRcut;
+  MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
+		 MPI_COMM_WORLD);
+#endif  //is_mpi
+  entry_plug->setDefaultRcut(eamRcut);
 }
 
 
@@ -298,7 +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
@@ -478,14 +481,14 @@ void EAM_FF::readParams( void ){
   }
       
   entry_plug->useLJ = 0;
-
+  entry_plug->useEAM = 1;
   // Walk down again and send out EAM type
   currentAtomType = headAtomType->next;
   while( currentAtomType != NULL ){
     
     if( currentAtomType->name[0] != '\0' ){
       isError = 0;
-      cerr << "Calling newEAMtype for type "<<currentAtomType->eam_ident <<"\n";
+
       newEAMtype( &(currentAtomType->lattice_constant),
 		  &(currentAtomType->eam_nrho),
 		  &(currentAtomType->eam_drho),
@@ -497,7 +500,7 @@ void EAM_FF::readParams( void ){
 		  currentAtomType->eam_Frhovals,
 		  &(currentAtomType->eam_ident),
 		  &isError);
-      cerr << "Returned from newEAMtype\n";
+
       if( isError ){
 	sprintf( painCave.errMsg,
 		 "Error initializing the \"%s\" atom type in fortran EAM\n",
@@ -517,20 +520,17 @@ void EAM_FF::readParams( void ){
   MPIcheckPoint();
 #endif // is_mpi
 
-  cerr << "Done sending eamtypes to fortran\n";
 
+
 }
 
 
 void EAM_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){
   
   int i;
-
+  
   // initialize the atoms
   
-
-  Atom* thisAtom;
-
   for( i=0; i<nAtoms; i++ ){
     
     currentAtomType = headAtomType->find( the_atoms[i]->getType() );
@@ -545,7 +545,10 @@ 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;
+
   }
 }
 
@@ -1013,7 +1016,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
     myEam_rhovals[j+0] = atof( the_token );
 
     // Value 2
-    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
@@ -1023,7 +1026,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
     myEam_rhovals[j+1] = atof( the_token );
 
     // Value 3
-    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
@@ -1033,7 +1036,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
     myEam_rhovals[j+2] = atof( the_token );
 
     // Value 4
-    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
@@ -1043,7 +1046,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
     myEam_rhovals[j+3] = atof( the_token );
 
     // Value 5
-    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
@@ -1051,7 +1054,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
     }
   
     myEam_rhovals[j+4] = atof( the_token );
-
+ 
   }
   *eam_rvals = myEam_rvals;
   *eam_rhovals = myEam_rhovals;