--- trunk/OOPSE-2.0/src/UseTheForce/DUFF.cpp	2004/10/21 20:15:31	1628
+++ trunk/OOPSE-2.0/src/UseTheForce/DUFF.cpp	2004/10/27 00:01:29	1653
@@ -8,11 +8,10 @@ using namespace std;
 #include "UseTheForce/ForceFields.hpp"
 #include "primitives/SRI.hpp"
 #include "utils/simError.h"
+#include "types/DirectionalAtomType.hpp"
+#include "UseTheForce/DarkSide/lj_interface.h"
+#include "UseTheForce/DarkSide/dipole_interface.h"
 #include "UseTheForce/DarkSide/sticky_interface.h"
-#include "UseTheForce/DarkSide/atype_interface.h"
-
-//#include "UseTheForce/fortranWrappers.hpp"
-
 
 #ifdef IS_MPI
 #include "UseTheForce/mpiForceField.h"
@@ -455,10 +454,8 @@ DUFF::DUFF(){
 
 DUFF::DUFF(){
 
-  char fileName[200];
-  char* ffPath_env = "FORCE_PARAM_PATH";
-  char* ffPath;
-  char temp[200];
+  string fileName;
+  string tempString;
 
   headAtomType       = NULL; 
   currentAtomType    = NULL;
@@ -568,30 +565,22 @@ DUFF::DUFF(){
     
     // generate the force file name
     
-    strcpy( fileName, "DUFF.frc" ); 
+    fileName = "DUFF.frc";
     //    fprintf( stderr,"Trying to open %s\n", fileName );
     
     // attempt to open the file in the current directory first.
     
-    frcFile = fopen( fileName, "r" );
+    frcFile = fopen( fileName.c_str(), "r" );
     
     if( frcFile == NULL ){
       
       // next see if the force path enviorment variable is set
-      
-      ffPath = getenv( ffPath_env );
-      if( ffPath == NULL ) {
-	STR_DEFINE(ffPath, FRC_PATH );
-      }
+
+      tempString = ffPath + "/" + fileName;
+      fileName = tempString;
+            
+      frcFile = fopen( fileName.c_str(), "r" );
       
-      
-      strcpy( temp, ffPath );
-      strcat( temp, "/" );
-      strcat( temp, fileName );
-      strcpy( fileName, temp );
-      
-      frcFile = fopen( fileName, "r" );
-      
       if( frcFile == NULL ){
 	
 	sprintf( painCave.errMsg,
@@ -599,7 +588,7 @@ DUFF::DUFF(){
                  "\t%s\n"
 		 "\tHave you tried setting the FORCE_PARAM_PATH environment "
 		 "variable?\n",
-		 fileName );
+		 fileName.c_str() );
         painCave.severity = OOPSE_ERROR;
 	painCave.isFatal = 1;
 	simError();
@@ -657,29 +646,18 @@ void DUFF::initForceField(){
   
   initFortran( entry_plug->useReactionField );
 }
-
-double DUFF::getAtomTypeMass (char* atomType) {
-
-  currentAtomType = headAtomType->find( atomType );
-  if( currentAtomType == NULL ){
-    sprintf( painCave.errMsg,
-            "AtomType error, %s not found in force file.\n",
-             atomType );
-    painCave.isFatal = 1;
-    simError();
-  }
 
-  return currentAtomType->mass;
-}
 
 void DUFF::readParams( void ){
 
-  int identNum;
+  int identNum, isError;
   
   atomStruct atomInfo;
   bondStruct bondInfo;
   bendStruct bendInfo;
   torsionStruct torsionInfo;
+
+  AtomType* at;
   
   bigSigma = 0.0;
 
@@ -780,54 +758,71 @@ void DUFF::readParams( void ){
   }
 
 #endif // is_mpi
-
-
-
-  // call new A_types in fortran
-  
-  int isError;
-  
+ 
   // dummy variables
-  
-  int isGB = 0;
-  int isLJ = 1;
-  int isEAM =0;
-  int isCharge = 0;
-  double charge=0.0;
-    
+      
   currentAtomType = headAtomType->next;;
-  while( currentAtomType != NULL ){
-    
-    if(currentAtomType->isDipole) entry_plug->useDipoles = 1;
-    if(currentAtomType->isSSD) {
-      entry_plug->useSticky = 1;
-      makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), 
-                      &(currentAtomType->v0p), 
-                      &(currentAtomType->rl), &(currentAtomType->ru), 
-                      &(currentAtomType->rlp), &(currentAtomType->rup));
+  while( currentAtomType != NULL ){    
+
+    if( currentAtomType->name[0] != '\0' ){
+      
+      if (currentAtomType->isSSD || currentAtomType->isDipole) 
+        DirectionalAtomType* at = new DirectionalAtomType();
+      else 
+        AtomType* at = new AtomType();
+      
+      if (currentAtomType->isSSD) {
+        ((DirectionalAtomType*)at)->setSticky();
+        entry_plug->useSticky = 1;
+      }
+      
+      if (currentAtomType->isDipole) {
+        ((DirectionalAtomType*)at)->setDipole();
+        entry_plug->useDipoles = 1;               
+      }
+      
+      at->setIdent(currentAtomType->ident);
+      at->setName(currentAtomType->name);     
+      at->setLennardJones();
+      at->complete();
     }
+    currentAtomType = currentAtomType->next;
+  }
+  
+  currentAtomType = headAtomType->next;;
+  while( currentAtomType != NULL ){    
 
     if( currentAtomType->name[0] != '\0' ){
       isError = 0;
-      makeAtype( &(currentAtomType->ident),
-		 &isLJ,
-		 &(currentAtomType->isSSD),
-		 &(currentAtomType->isDipole),
-		 &isGB,
-		 &isEAM,
-		 &isCharge,
-		 &(currentAtomType->epslon),
-		 &(currentAtomType->sigma),
-		 &charge,
-		 &(currentAtomType->dipole),
-		 &isError );
+      newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), 
+                 &(currentAtomType->epslon), &isError);
       if( isError ){
-	sprintf( painCave.errMsg,
-		 "Error initializing the \"%s\" atom type in fortran\n",
-		 currentAtomType->name );
-	painCave.isFatal = 1;
-	simError();
+        sprintf( painCave.errMsg,
+                 "Error initializing the \"%s\" LJ type in fortran\n",
+                 currentAtomType->name );
+        painCave.isFatal = 1;
+        simError();
+      }
+           
+      if (currentAtomType->isDipole) {
+        newDipoleType(&(currentAtomType->ident), &(currentAtomType->dipole),
+                      &isError);
+        if( isError ){
+          sprintf( painCave.errMsg,
+                   "Error initializing the \"%s\" dipole type in fortran\n",
+                   currentAtomType->name );
+          painCave.isFatal = 1;
+          simError();
+        }
+      }
+      
+      if(currentAtomType->isSSD) {        
+        makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), 
+                        &(currentAtomType->v0p), 
+                        &(currentAtomType->rl), &(currentAtomType->ru), 
+                        &(currentAtomType->rlp), &(currentAtomType->rup));
       }
+      
     }
     currentAtomType = currentAtomType->next;
   }
@@ -1091,7 +1086,7 @@ void DUFF::readParams( void ){
 
 #endif // is_mpi
 
-  entry_plug->useLJ = 1;
+  entry_plug->useLennardJones = 1;
 }