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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/Symplectic.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/Symplectic.cpp (file contents):
Revision 270 by mmeineke, Fri Feb 14 17:08:46 2003 UTC vs.
Revision 365 by mmeineke, Tue Mar 18 22:17:31 2003 UTC

# Line 30 | Line 30 | extern "C"{
30  
31  
32  
33 < Symplectic::Symplectic( SimInfo* the_entry_plug ForceFields* the_ff ){
33 > Symplectic::Symplectic( SimInfo* the_entry_plug, ForceFields* the_ff ){
34    entry_plug = the_entry_plug;
35    myFF = the_ff;
36    isFirst = 1;
# Line 157 | Line 157 | void Symplectic::integrate( void ){
157  
158    // initialize the forces the before the first step
159  
160 <  myFF->doForces(1);
160 >  myFF->doForces(1,0);
161    
162    if( entry_plug->setTemp ){
163      
# Line 285 | Line 285 | void Symplectic::integrate( void ){
285        
286        // calculate the forces
287        
288 <      myFF->doForces(calcPot);
288 >      myFF->doForces(calcPot, 0);
289        
290        // move b
291  
# Line 455 | Line 455 | void Symplectic::integrate( void ){
455        
456        // calculate the forces
457        
458 <      myFF->doForces(calcPot);
458 >      myFF->doForces(calcPot,0);
459        
460        for( i=0; i< nAtoms; i++ ){
461          

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