--- trunk/OOPSE/libmdtools/LJFF.cpp	2003/06/19 22:02:44	559
+++ trunk/OOPSE/libmdtools/LJFF.cpp	2004/06/02 18:27:52	1224
@@ -1,6 +1,6 @@
-#include <cstdlib>
-#include <cstdio>
-#include <cstring>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
 
 #include <iostream>
 using namespace std;
@@ -65,7 +65,7 @@ namespace LJ_NS{
       if( !strcmp( info.name, name ) ){
 	sprintf( painCave.errMsg,
 		 "Duplicate LJ atom type \"%s\" found in "
-		 "the LJ_FF param file./n",
+		 "the LJFF param file./n",
 		 name );
 	painCave.isFatal = 1;
 	simError();
@@ -117,13 +117,12 @@ using namespace LJ_NS;
 //****************************************************************
 
 
-LJ_FF::LJ_FF(){
+LJFF::LJFF(){
 
   char fileName[200];
   char* ffPath_env = "FORCE_PARAM_PATH";
   char* ffPath;
   char temp[200];
-  char errMsg[1000];
 
   headAtomType = NULL;
   currentAtomType = NULL;
@@ -162,8 +161,8 @@ LJ_FF::LJ_FF(){
     
     // generate the force file name
     
-    strcpy( fileName, "LJ_FF.frc" ); 
-    //    fprintf( stderr,"Trying to open %s\n", fileName );
+    strcpy( fileName, "LJFF.frc" ); 
+    // fprintf( stderr,"Trying to open %s\n", fileName );
     
     // attempt to open the file in the current directory first.
     
@@ -187,12 +186,14 @@ LJ_FF::LJ_FF(){
       frcFile = fopen( fileName, "r" );
       
       if( frcFile == NULL ){
-	
+
 	sprintf( painCave.errMsg,
-		 "Error opening the force field parameter file: %s\n"
-		 "Have you tried setting the FORCE_PARAM_PATH environment "
-		 "vairable?\n",
+		 "Error opening the force field parameter file:\n"
+                 "\t%s\n"
+		 "\tHave you tried setting the FORCE_PARAM_PATH environment "
+		 "variable?\n",
 		 fileName );
+        painCave.severity = OOPSE_ERROR;
 	painCave.isFatal = 1;
 	simError();
       }
@@ -201,14 +202,14 @@ LJ_FF::LJ_FF(){
 #ifdef IS_MPI
   }
   
-  sprintf( checkPointMsg, "LJ_FF file opened sucessfully." );
+  sprintf( checkPointMsg, "LJFF file opened sucessfully." );
   MPIcheckPoint();
   
 #endif // is_mpi
 }
 
 
-LJ_FF::~LJ_FF(){
+LJFF::~LJFF(){
 
   if( headAtomType != NULL ) delete headAtomType;
 
@@ -223,12 +224,12 @@ LJ_FF::~LJ_FF(){
 #endif // is_mpi
 }
 
-void LJ_FF::initForceField( int ljMixRule ){
+void LJFF::initForceField( int ljMixRule ){
   
   initFortran( ljMixRule, 0 );
 }
 
-void LJ_FF::cleanMe( void ){
+void LJFF::cleanMe( void ){
 
 #ifdef IS_MPI
   
@@ -243,13 +244,12 @@ void LJ_FF::cleanMe( void ){
 #endif // is_mpi
 }
 
-void LJ_FF::readParams( void ){
+void LJFF::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;
   
 
@@ -303,7 +303,7 @@ void LJ_FF::readParams( void ){
     // send out the linked list to all the other processes
 
     sprintf( checkPointMsg,
-	     "LJ_FF atom structures read successfully." );
+	     "LJFF atom structures read successfully." );
     MPIcheckPoint();
 
     currentAtomType = headAtomType->next; //skip the first element who is a place holder.
@@ -333,7 +333,7 @@ void LJ_FF::readParams( void ){
     MPIcheckPoint();
 
     headAtomType = new LinkedAtomType;
-    recieveFrcStruct( &info, mpiAtomStructType );
+    receiveFrcStruct( &info, mpiAtomStructType );
     
     while( !info.last ){
 
@@ -343,7 +343,7 @@ void LJ_FF::readParams( void ){
       
       MPIcheckPoint();
 
-      recieveFrcStruct( &info, mpiAtomStructType );
+      receiveFrcStruct( &info, mpiAtomStructType );
     }
   }
 #endif // is_mpi
@@ -357,6 +357,9 @@ void LJ_FF::readParams( void ){
   int isDipole = 0;
   int isSSD = 0;
   int isGB = 0;
+  int isEAM = 0;
+  int isCharge = 0;
+  double charge = 0.0;
   double dipole = 0.0;
   
   currentAtomType = headAtomType;
@@ -369,8 +372,11 @@ void LJ_FF::readParams( void ){
 		 &isSSD,
 		 &isDipole,
 		 &isGB,
+		 &isEAM,
+                 &isCharge,
 		 &(currentAtomType->epslon),
 		 &(currentAtomType->sigma),
+                 &charge,
 		 &dipole,
 		 &isError );
       if( isError ){
@@ -388,22 +394,20 @@ void LJ_FF::readParams( void ){
 
 #ifdef IS_MPI
   sprintf( checkPointMsg,
-	   "LJ_FF atom structures successfully sent to fortran\n" );
+	   "LJFF atom structures successfully sent to fortran\n" );
   MPIcheckPoint();
 #endif // is_mpi
 
 }
 
 
-void LJ_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){
+void LJFF::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() );
@@ -416,49 +420,46 @@ void LJ_FF::initializeAtoms( int nAtoms, Atom** the_at
     }
     
     the_atoms[i]->setMass( currentAtomType->mass );
-    the_atoms[i]->setEpslon( currentAtomType->epslon );
-    the_atoms[i]->setSigma( currentAtomType->sigma );
     the_atoms[i]->setIdent( currentAtomType->ident );
-    the_atoms[i]->setLJ();
 
     if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
   }
 }
 
-void LJ_FF::initializeBonds( int nBonds, Bond** BondArray,
+void LJFF::initializeBonds( int nBonds, Bond** BondArray,
 			     bond_pair* the_bonds ){
   
     if( nBonds ){
       sprintf( painCave.errMsg,
-	       "LJ_FF does not support bonds.\n" );
+	       "LJFF does not support bonds.\n" );
       painCave.isFatal = 1;
       simError();
     }
 }
 
-void LJ_FF::initializeBends( int nBends, Bend** bendArray,
+void LJFF::initializeBends( int nBends, Bend** bendArray,
 			     bend_set* the_bends ){
 
     if( nBends ){
       sprintf( painCave.errMsg,
-	       "LJ_FF does not support bends.\n" );
+	       "LJFF does not support bends.\n" );
       painCave.isFatal = 1;
       simError();
     }
 }
 
-void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray,
+void LJFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
 				torsion_set* the_torsions ){
 
     if( nTorsions ){
       sprintf( painCave.errMsg,
-	       "LJ_FF does not support torsions.\n" );
+	       "LJFF does not support torsions.\n" );
       painCave.isFatal = 1;
       simError();
     }
 }
 
-void LJ_FF::fastForward( char* stopText, char* searchOwner ){
+void LJFF::fastForward( char* stopText, char* searchOwner ){
 
   int foundText = 0;
   char* the_token;