--- trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/07/17 19:25:51	631
+++ trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/08/07 00:47:33	669
@@ -168,6 +168,9 @@ EAM_FF::EAM_FF(){
 
   headAtomType = NULL;
   currentAtomType = NULL;
+
+  // Set eamRcut to 0.0
+  eamRcut = 0.0;
 
   // do the funtion wrapping
   wrapMeFF( this );
@@ -264,8 +267,19 @@ EAM_FF::~EAM_FF(){
 #endif // is_mpi
 }
 
-void EAM_FF::initForceField( int ljMixRule ){
+
+void EAM_FF::calcRcut( void ){
   
+  #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);
+}
+
+
+void EAM_FF::initForceField( int ljMixRule ){
   initFortran( ljMixRule, 0 );
 }
 
@@ -284,6 +298,7 @@ void EAM_FF::cleanMe( void ){
 #endif // is_mpi
 }
 
+
 void EAM_FF::readParams( void ){
 
   atomStruct info;
@@ -470,13 +485,14 @@ 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;
+
       newEAMtype( &(currentAtomType->lattice_constant),
 		  &(currentAtomType->eam_nrho),
 		  &(currentAtomType->eam_drho),
@@ -488,6 +504,7 @@ void EAM_FF::readParams( void ){
 		  currentAtomType->eam_Frhovals,
 		  &(currentAtomType->eam_ident),
 		  &isError);
+
       if( isError ){
 	sprintf( painCave.errMsg,
 		 "Error initializing the \"%s\" atom type in fortran EAM\n",
@@ -506,6 +523,8 @@ void EAM_FF::readParams( void ){
 	   "EAM_FF atom structures successfully sent to fortran\n" );
   MPIcheckPoint();
 #endif // is_mpi
+
+
 
 }
 
@@ -513,7 +532,7 @@ void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
 void EAM_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){
   
   int i;
-
+  
   // initialize the atoms
   
 
@@ -533,7 +552,10 @@ 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;
+
   }
 }
 
@@ -661,19 +683,23 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
 		     double **eam_rvals, 
 		     double **eam_rhovals,
 		     double **eam_Frhovals){
-  
+  double* myEam_rvals;
+  double* myEam_rhovals;
+  double* myEam_Frhovals;
+
   char* ffPath_env = "FORCE_PARAM_PATH";
   char* ffPath;
   char* the_token;
   char* eam_eof_test;
   FILE *eamFile;
-  const int BUFFERSIZE = 2000;
+  const int BUFFERSIZE = 3000;
 
   char temp[200];
   int linenumber;
   int nReadLines;
   char eam_read_buffer[BUFFERSIZE];
 
+
   int i,j;
 
   linenumber = 0;
@@ -814,20 +840,25 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
   info.eam_rcut = atof( the_token);
 
 
+
+
+
   // Ok now we have to allocate point arrays and read in number of points
   // Index the arrays for fortran, starting at 1
-  *eam_Frhovals = new double[info.eam_nrho];
-  *eam_rvals    = new double[info.eam_nr];
-  *eam_rhovals  = new double[info.eam_nr];
+  myEam_Frhovals = new double[info.eam_nrho];
+  myEam_rvals    = new double[info.eam_nr];
+  myEam_rhovals  = new double[info.eam_nr];
 
   // Parse F of rho vals.
 
   // Assume for now that we have a complete number of lines
   nReadLines = int(info.eam_nrho/5);
+  
+
 
   for (i=0;i<nReadLines;i++){
     j = i*5;
-    
+
     // Read next line
     eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile);
     linenumber++;
@@ -847,9 +878,9 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       painCave.isFatal = 1;
       simError();
     }
+
+    myEam_Frhovals[j+0] = atof( the_token );
     
-    *eam_Frhovals[j+0] = atof( the_token );
-    
     // Value 2
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
@@ -857,8 +888,8 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       painCave.isFatal = 1;
       simError();
     }
-  
-    *eam_Frhovals[j+1] = atof( the_token );
+
+    myEam_Frhovals[j+1] = atof( the_token );
     
     // Value 3
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
@@ -867,9 +898,9 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       painCave.isFatal = 1;
       simError();
     }
+
+    myEam_Frhovals[j+2] = atof( the_token );
     
-    *eam_Frhovals[j+2] = atof( the_token );
-    
     // Value 4
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
@@ -877,9 +908,9 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       painCave.isFatal = 1;
       simError();
     }
-    
-    *eam_Frhovals[j+3] = atof( the_token );
 
+    myEam_Frhovals[j+3] = atof( the_token );
+
     // Value 5
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
@@ -887,9 +918,9 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       painCave.isFatal = 1;
       simError();
     }
+
+    myEam_Frhovals[j+4] = atof( the_token );
     
-    *eam_Frhovals[j+4] = atof( the_token );
-    
   }
   // Parse Z of r vals
   
@@ -919,7 +950,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
     
-    *eam_rvals[j+0] = atof( the_token );
+    myEam_rvals[j+0] = atof( the_token );
 
     // Value 2
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
@@ -929,7 +960,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rvals[j+1] = atof( the_token );
+    myEam_rvals[j+1] = atof( the_token );
 
     // Value 3
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
@@ -939,7 +970,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rvals[j+2] = atof( the_token );
+    myEam_rvals[j+2] = atof( the_token );
 
     // Value 4
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
@@ -949,7 +980,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rvals[j+3] = atof( the_token );
+    myEam_rvals[j+3] = atof( the_token );
 
     // Value 5
     if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
@@ -959,7 +990,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rvals[j+4] = atof( the_token );
+    myEam_rvals[j+4] = atof( the_token );
 
   }
   // Parse rho of r vals
@@ -989,7 +1020,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rhovals[j+0] = atof( the_token );
+    myEam_rhovals[j+0] = atof( the_token );
 
     // Value 2
     if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
@@ -999,7 +1030,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rhovals[j+1] = atof( the_token );
+    myEam_rhovals[j+1] = atof( the_token );
 
     // Value 3
     if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
@@ -1009,7 +1040,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rhovals[j+2] = atof( the_token );
+    myEam_rhovals[j+2] = atof( the_token );
 
     // Value 4
     if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
@@ -1019,7 +1050,7 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rhovals[j+3] = atof( the_token );
+    myEam_rhovals[j+3] = atof( the_token );
 
     // Value 5
     if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
@@ -1029,9 +1060,12 @@ int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
       simError();
     }
   
-    *eam_rhovals[j+4] = atof( the_token );
+    myEam_rhovals[j+4] = atof( the_token );
 
   }
+  *eam_rvals = myEam_rvals;
+  *eam_rhovals = myEam_rhovals;
+  *eam_Frhovals = myEam_Frhovals;
 
   fclose(eamFile);
   return 0;