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root/group/trunk/mdtools/interface_implementation/SimSetup.cpp
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Comparing trunk/mdtools/interface_implementation/SimSetup.cpp (file contents):
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs.
Revision 248 by chuckv, Mon Jan 27 19:28:21 2003 UTC

# Line 313 | Line 313 | void SimSetup::createSim( void ){
313    simnfo->sr_interactions = the_sris;
314    simnfo->n_exclude = tot_SRI;
315    simnfo->excludes = the_excludes;
316 –
317 –
318 –  // initialize the arrays
319 –
320 –  the_ff->setSimInfo( simnfo );
321 –
322 –  makeAtoms();
323 –
324 –  if( tot_bonds ){
325 –    makeBonds();
326 –  }
327 –
328 –  if( tot_bends ){
329 –    makeBends();
330 –  }
316  
332 –  if( tot_torsions ){
333 –    makeTorsions();
334 –  }
317  
336 –
318    // get some of the tricky things that may still be in the globals
319  
320    if( simnfo->n_dipoles ){
# Line 406 | Line 387 | void SimSetup::createSim( void ){
387   #endif // is_mpi
388  
389  
390 +  // initialize the arrays
391  
392 +  the_ff->setSimInfo( simnfo );
393 +
394 +  makeAtoms();
395 +
396 +  if( tot_bonds ){
397 +    makeBonds();
398 +  }
399 +
400 +  if( tot_bends ){
401 +    makeBends();
402 +  }
403 +
404 +  if( tot_torsions ){
405 +    makeTorsions();
406 +  }
407 +
408 +
409 +
410 +
411 +
412 +
413   if( the_globals->haveInitialConfig() ){
414  
415       InitializeFromFile* fileInit;
# Line 560 | Line 563 | void SimSetup::createSim( void ){
563    if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
564  
565  
566 <  // make the longe range forces and the integrator
566 > //   // make the longe range forces and the integrator
567  
568 <  new AllLong( simnfo );
568 > //   new AllLong( simnfo );
569  
570    if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo );
571    if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo );
572    if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo );
573 +  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
574 +
575   }
576  
577   void SimSetup::makeAtoms( void ){

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