--- trunk/OOPSE/libmdtools/EAM_FF.cpp	2003/07/17 19:25:51	631
+++ 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
@@ -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
 
@@ -264,8 +264,19 @@ 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->setDefaultRcut(eamRcut);
+}
+
+
+void EAM_FF::initForceField( int ljMixRule ){
   initFortran( ljMixRule, 0 );
 }
 
@@ -284,13 +295,13 @@ void EAM_FF::cleanMe( void ){
 #endif // is_mpi
 }
 
+
 void EAM_FF::readParams( void ){
 
   atomStruct info;
   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
@@ -396,7 +407,7 @@ void EAM_FF::readParams( void ){
     MPIcheckPoint();
 
     headAtomType = new LinkedAtomType;
-    recieveFrcStruct( &info, mpiAtomStructType );
+    receiveFrcStruct( &info, mpiAtomStructType );
 
     while( !info.last ){
       
@@ -422,7 +433,7 @@ void EAM_FF::readParams( void ){
       
       MPIcheckPoint();
 
-      recieveFrcStruct( &info, mpiAtomStructType );
+      receiveFrcStruct( &info, mpiAtomStructType );
 
 
     }
@@ -438,8 +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;
   
@@ -454,8 +467,10 @@ void EAM_FF::readParams( void ){
 		 &isDipole,
 		 &isGB,
 		 &isEAM,
+                 &isCharge,
 		 &eamEpslon,
 		 &eamSigma,
+                 &charge,
 		 &dipole,
 		 &isError );
       if( isError ){
@@ -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",
@@ -507,18 +524,17 @@ void EAM_FF::readParams( void ){
   MPIcheckPoint();
 #endif // is_mpi
 
+
+
 }
 
 
 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() );
@@ -532,8 +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();
 
+    if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut;
+    
   }
 }
 
@@ -661,19 +678,23 @@ 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 +835,25 @@ 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 +873,9 @@ 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 +883,8 @@ 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 +893,9 @@ 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 +903,9 @@ 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 +913,9 @@ 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 +945,7 @@ 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 +955,7 @@ 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 +965,7 @@ 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 +975,7 @@ 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 +985,7 @@ 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
@@ -989,49 +1015,52 @@ 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){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
       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){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
       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){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
       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){
+    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
       sprintf( painCave.errMsg, 
 	       "Error parseing EAM nrho: line in %s\n", eamPotFile );
       painCave.isFatal = 1;
       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;