--- trunk/mdtools/md_code/Verlet.cpp	2003/01/28 22:16:55	252
+++ trunk/mdtools/md_code/Verlet.cpp	2003/01/30 15:20:21	253
@@ -127,7 +127,8 @@ void Verlet::integrate( void ){
 void Verlet::integrate( void ){
   
   int i, j; /* loop counters */
-  
+  int calcPot;
+
   double kE;
 
   double *Rx = new double[c_natoms];
@@ -163,14 +164,16 @@ void Verlet::integrate( void ){
   // the first time integrate is called, the forces need to be initialized 
 
   
-  myFF->doForces();
+  myFF->doForces(1);
   
   if( entry_plug->setTemp ){
     tStats->velocitize();
   }
   
   dump_out->writeDump( 0.0 );
+
   e_out->writeStat( 0.0 );
+  calcPot = 0;
 
   if( c_is_constrained ){
     for(i = 0; i < n_loops; i++){
@@ -212,7 +215,7 @@ void Verlet::integrate( void ){
 
       // calculate the forces
       
-      myFF->doForces();
+      myFF->doForces(calcPot);
       
       // finish the constrain move ( same as above. )
 
@@ -254,7 +257,8 @@ void Verlet::integrate( void ){
 	if( !(time % vel_n) ) tStats->velocitize();
       }
       if( !(time % sample_n) ) dump_out->writeDump( time * dt );
-      if( !(time % status_n) ) e_out->writeStat( time * dt );
+      if( !((time+1) % status_n) ) calcPot = 1;
+      if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; }
     }
   }
   else{
@@ -264,7 +268,7 @@ void Verlet::integrate( void ){
       
       // calculate the forces
       
-      myFF->doForces();
+      myFF->doForces(calcPot);
             
       // complete the verlet move
       
@@ -275,8 +279,9 @@ void Verlet::integrate( void ){
       if( entry_plug->setTemp ){
 	if( !(time % vel_n) ) tStats->velocitize();
       }
-      if( !(time % sample_n) ) dump_out->writeDump( time * dt );
-      if( !(time % status_n) ) e_out->writeStat( time * dt );
+      if( !(time % sample_n) )  dump_out->writeDump( time * dt );
+      if( !((time+1) % status_n) ) calcPot = 1;
+      if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; }
     }
   }