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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 393 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC

# Line 333 | Line 333 | void SimSetup::createSim( void ){
333  
334    // get some of the tricky things that may still be in the globals
335  
336 –  if( simnfo->n_dipoles ){
337 –
338 –    if( !the_globals->haveRRF() ){
339 –      sprintf( painCave.errMsg,
340 –               "SimSetup Error, system has dipoles, but no rRF was set.\n");
341 –      painCave.isFatal = 1;
342 –      simError();
343 –    }
344 –    if( !the_globals->haveDielectric() ){
345 –      sprintf( painCave.errMsg,
346 –               "SimSetup Error, system has dipoles, but no"
347 –               " dielectric was set.\n" );
348 –      painCave.isFatal = 1;
349 –      simError();
350 –    }
351 –
352 –    simnfo->rRF        = the_globals->getRRF();
353 –    simnfo->dielectric = the_globals->getDielectric();
354 –  }
355 –
356 – #ifdef IS_MPI
357 –  strcpy( checkPointMsg, "rRf and dielectric check out" );
358 –  MPIcheckPoint();
359 – #endif // is_mpi
336    
337    if( the_globals->haveBox() ){
338      simnfo->box_x = the_globals->getBox();
# Line 424 | Line 400 | void SimSetup::createSim( void ){
400    if( tot_torsions ){
401      makeTorsions();
402    }
427 –
403  
404  
405 +  if (the_globals->getUseRF() ) {
406 +    simnfo->useReactionField = 1;
407 +  
408 +    if( !the_globals->haveECR() ){
409 +      sprintf( painCave.errMsg,
410 +               "SimSetup Warning: using default value of 1/2 the smallest "
411 +               "box length for the electrostaticCutoffRadius.\n"
412 +               "I hope you have a very fast processor!\n");
413 +      painCave.isFatal = 0;
414 +      simError();
415 +      double smallest;
416 +      smallest = simnfo->box_x;
417 +      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
418 +      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
419 +      simnfo->ecr = 0.5 * smallest;
420 +    } else {
421 +      simnfo->ecr        = the_globals->getECR();
422 +    }
423  
424 +    if( !the_globals->haveEST() ){
425 +      sprintf( painCave.errMsg,
426 +               "SimSetup Warning: using default value of 0.05 * the "
427 +               "electrostaticCutoffRadius for the electrostaticSkinThickness\n"
428 +               );
429 +      painCave.isFatal = 0;
430 +      simError();
431 +      simnfo->est = 0.05 * simnfo->ecr;
432 +    } else {
433 +      simnfo->est        = the_globals->getEST();
434 +    }
435 +    
436 +    if(!the_globals->haveDielectric() ){
437 +      sprintf( painCave.errMsg,
438 +               "SimSetup Error: You are trying to use Reaction Field without"
439 +               "setting a dielectric constant!\n"
440 +               );
441 +      painCave.isFatal = 1;
442 +      simError();
443 +    }
444 +    simnfo->dielectric = the_globals->getDielectric();  
445 +  } else {
446 +    if (simnfo->n_dipoles) {
447 +      
448 +      if( !the_globals->haveECR() ){
449 +        sprintf( painCave.errMsg,
450 +                 "SimSetup Warning: using default value of 1/2 the smallest"
451 +                 "box length for the electrostaticCutoffRadius.\n"
452 +                 "I hope you have a very fast processor!\n");
453 +        painCave.isFatal = 0;
454 +        simError();
455 +        double smallest;
456 +        smallest = simnfo->box_x;
457 +        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
458 +        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
459 +        simnfo->ecr = 0.5 * smallest;
460 +      } else {
461 +        simnfo->ecr        = the_globals->getECR();
462 +      }
463 +      
464 +      if( !the_globals->haveEST() ){
465 +        sprintf( painCave.errMsg,
466 +                 "SimSetup Warning: using default value of 5% of the"
467 +                 "electrostaticCutoffRadius for the "
468 +                 "electrostaticSkinThickness\n"
469 +                 );
470 +        painCave.isFatal = 0;
471 +        simError();
472 +        simnfo->est = 0.05 * simnfo->ecr;
473 +      } else {
474 +        simnfo->est        = the_globals->getEST();
475 +      }
476 +    }
477 +  }  
478  
479 + #ifdef IS_MPI
480 +  strcpy( checkPointMsg, "electrostatic parameters check out" );
481 +  MPIcheckPoint();
482 + #endif // is_mpi
483  
484   if( the_globals->haveInitialConfig() ){
485  

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