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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

# Line 26 | Line 26 | SimInfo::SimInfo(){
26   SimInfo::SimInfo(){
27    excludes = NULL;
28    n_constraints = 0;
29 +  nZconstraints = 0;
30    n_oriented = 0;
31    n_dipoles = 0;
32    ndf = 0;
33    ndfRaw = 0;
34 +  nZconstraints = 0;
35    the_integrator = NULL;
36    setTemp = 0;
37    thermalTime = 0.0;
38 +  currentTime = 0.0;
39    rCut = 0.0;
40 +  origRcut = -1.0;
41 +  ecr = 0.0;
42 +  origEcr = -1.0;
43 +  est = 0.0;
44 +  oldEcr = 0.0;
45 +  oldRcut = 0.0;
46  
47 +  haveOrigRcut = 0;
48 +  haveOrigEcr = 0;
49 +  boxIsInit = 0;
50 +  
51 +  
52 +
53    usePBC = 0;
54    useLJ = 0;
55    useSticky = 0;
# Line 43 | Line 58 | SimInfo::SimInfo(){
58    useGB = 0;
59    useEAM = 0;
60  
61 +  myConfiguration = new SimState();
62 +
63    wrapMeSimInfo( this );
64   }
65  
66 +
67 + SimInfo::~SimInfo(){
68 +
69 +  delete myConfiguration;
70 +
71 +  map<string, GenericData*>::iterator i;
72 +  
73 +  for(i = properties.begin(); i != properties.end(); i++)
74 +    delete (*i).second;
75 +    
76 + }
77 +
78   void SimInfo::setBox(double newBox[3]) {
79    
80    int i, j;
# Line 73 | Line 102 | void SimInfo::setBoxM( double theBox[3][3] ){
102                           // [ 2 5 8 ]
103    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
104  
105 +  
106 +  if( !boxIsInit ) boxIsInit = 1;
107  
108    for(i=0; i < 3; i++)
109      for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
110    
80 –  cerr
81 –    << "setting Hmat ->\n"
82 –    << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
83 –    << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
84 –    << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
85 –
111    calcBoxL();
112    calcHmatInv();
113  
# Line 95 | Line 120 | void SimInfo::setBoxM( double theBox[3][3] ){
120  
121    setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
122  
98 –  smallestBoxL = boxLx;
99 –  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
100 –  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
101 –
102 –  maxCutoff = smallestBoxL / 2.0;
103 –
104 –  if (rList > maxCutoff) {
105 –    sprintf( painCave.errMsg,
106 –             "New Box size is forcing neighborlist radius down to %lf\n",
107 –             maxCutoff );
108 –    painCave.isFatal = 0;
109 –    simError();
110 –
111 –    rList = maxCutoff;
112 –
113 –    sprintf( painCave.errMsg,
114 –             "New Box size is forcing cutoff radius down to %lf\n",
115 –             maxCutoff - 1.0 );
116 –    painCave.isFatal = 0;
117 –    simError();
118 –
119 –    rCut = rList - 1.0;
120 –
121 –    // list radius changed so we have to refresh the simulation structure.
122 –    refreshSim();
123 –  }
124 –
125 –  if (rCut > maxCutoff) {
126 –    sprintf( painCave.errMsg,
127 –             "New Box size is forcing cutoff radius down to %lf\n",
128 –             maxCutoff );
129 –    painCave.isFatal = 0;
130 –    simError();
131 –
132 –    status = 0;
133 –    LJ_new_rcut(&rCut, &status);
134 –    if (status != 0) {
135 –      sprintf( painCave.errMsg,
136 –               "Error in recomputing LJ shifts based on new rcut\n");
137 –      painCave.isFatal = 1;
138 –      simError();
139 –    }
140 –  }
123   }
124  
125  
# Line 153 | Line 135 | void SimInfo::scaleBox(double scale) {
135    double theBox[3][3];
136    int i, j;
137  
138 <  cerr << "Scaling box by " << scale << "\n";
138 >  // cerr << "Scaling box by " << scale << "\n";
139  
140    for(i=0; i<3; i++)
141      for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
# Line 312 | Line 294 | void SimInfo::calcBoxL( void ){
294    
295    dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
296    dsq = dx*dx + dy*dy + dz*dz;
297 <  boxLx = sqrt( dsq );
297 >  boxL[0] = sqrt( dsq );
298 >  maxCutoff = 0.5 * boxL[0];
299  
300    // boxLy
301    
302    dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
303    dsq = dx*dx + dy*dy + dz*dz;
304 <  boxLy = sqrt( dsq );
304 >  boxL[1] = sqrt( dsq );
305 >  if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
306  
307    // boxLz
308    
309    dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
310    dsq = dx*dx + dy*dy + dz*dz;
311 <  boxLz = sqrt( dsq );
311 >  boxL[2] = sqrt( dsq );
312 >  if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
313    
314 +  checkCutOffs();
315 +
316   }
317  
318  
# Line 379 | Line 366 | int SimInfo::getNDF(){
366    ndf = ndf_local;
367   #endif
368  
369 <  ndf = ndf - 3;
369 >  ndf = ndf - 3 - nZconstraints;
370  
371    return ndf;
372   }
# Line 405 | Line 392 | void SimInfo::refreshSim(){
392    int isError;
393    int n_global;
394    int* excl;
408 –  
409 –  fInfo.rrf = 0.0;
410 –  fInfo.rt = 0.0;
411 –  fInfo.dielect = 0.0;
395  
396 <  fInfo.rlist = rList;
414 <  fInfo.rcut = rCut;
396 >  fInfo.dielect = 0.0;
397  
398    if( useDipole ){
417 –    fInfo.rrf = ecr;
418 –    fInfo.rt = ecr - est;
399      if( useReactionField )fInfo.dielect = dielectric;
400    }
401  
# Line 464 | Line 444 | void SimInfo::refreshSim(){
444  
445   }
446  
447 +
448 + void SimInfo::setRcut( double theRcut ){
449 +
450 +  if( !haveOrigRcut ){
451 +    haveOrigRcut = 1;
452 +    origRcut = theRcut;
453 +  }
454 +
455 +  rCut = theRcut;
456 +  checkCutOffs();
457 + }
458 +
459 + void SimInfo::setEcr( double theEcr ){
460 +
461 +  if( !haveOrigEcr ){
462 +    haveOrigEcr = 1;
463 +    origEcr = theEcr;
464 +  }
465 +
466 +  ecr = theEcr;
467 +  checkCutOffs();
468 + }
469 +
470 + void SimInfo::setEcr( double theEcr, double theEst ){
471 +
472 +  est = theEst;
473 +  setEcr( theEcr );
474 + }
475 +
476 +
477 + void SimInfo::checkCutOffs( void ){
478 +
479 +  int cutChanged = 0;
480 +
481 +
482 +
483 +  if( boxIsInit ){
484 +    
485 +    //we need to check cutOffs against the box
486 +  
487 +    if(( maxCutoff > rCut )&&(usePBC)){
488 +      if( rCut < origRcut ){
489 +        rCut = origRcut;
490 +        if (rCut > maxCutoff) rCut = maxCutoff;
491 +        
492 +        sprintf( painCave.errMsg,
493 +                 "New Box size is setting the long range cutoff radius "
494 +                 "to %lf\n",
495 +                 rCut );
496 +        painCave.isFatal = 0;
497 +        simError();
498 +      }
499 +    }
500 +
501 +    if( maxCutoff > ecr ){
502 +      if( ecr < origEcr ){
503 +        rCut = origEcr;
504 +        if (ecr > maxCutoff) ecr = maxCutoff;
505 +        
506 +        sprintf( painCave.errMsg,
507 +                 "New Box size is setting the electrostaticCutoffRadius "
508 +                 "to %lf\n",
509 +                 ecr );
510 +        painCave.isFatal = 0;
511 +        simError();
512 +      }
513 +    }
514 +
515 +
516 +    if ((rCut > maxCutoff)&&(usePBC)) {
517 +      sprintf( painCave.errMsg,
518 +               "New Box size is setting the long range cutoff radius "
519 +               "to %lf\n",
520 +               maxCutoff );
521 +      painCave.isFatal = 0;
522 +      simError();
523 +      rCut = maxCutoff;
524 +    }
525 +
526 +    if( ecr > maxCutoff){
527 +      sprintf( painCave.errMsg,
528 +               "New Box size is setting the electrostaticCutoffRadius "
529 +               "to %lf\n",
530 +               maxCutoff  );
531 +      painCave.isFatal = 0;
532 +      simError();      
533 +      ecr = maxCutoff;
534 +    }
535 +
536 +    
537 +  }
538 +  
539 +
540 +  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
541 +
542 +  // rlist is the 1.0 plus max( rcut, ecr )
543 +  
544 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
545 +
546 +  if( cutChanged ){
547 +    
548 +    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
549 +  }
550 +
551 +  oldEcr = ecr;
552 +  oldRcut = rCut;
553 + }
554 +
555 + void SimInfo::addProperty(GenericData* prop){
556 +
557 +  map<string, GenericData*>::iterator result;
558 +  result = properties.find(prop->getID());
559 +  
560 +  //we can't simply use  properties[prop->getID()] = prop,
561 +  //it will cause memory leak if we already contain a propery which has the same name of prop
562 +  
563 +  if(result != properties.end()){
564 +    
565 +    delete (*result).second;
566 +    (*result).second = prop;
567 +      
568 +  }
569 +  else{
570 +
571 +    properties[prop->getID()] = prop;
572 +
573 +  }
574 +    
575 + }
576 +
577 + GenericData* SimInfo::getProperty(const string& propName){
578 +
579 +  map<string, GenericData*>::iterator result;
580 +  
581 +  //string lowerCaseName = ();
582 +  
583 +  result = properties.find(propName);
584 +  
585 +  if(result != properties.end())
586 +    return (*result).second;  
587 +  else  
588 +    return NULL;  
589 + }
590 +
591 + vector<GenericData*> SimInfo::getProperties(){
592 +
593 +  vector<GenericData*> result;
594 +  map<string, GenericData*>::iterator i;
595 +  
596 +  for(i = properties.begin(); i != properties.end(); i++)
597 +    result.push_back((*i).second);
598 +    
599 +  return result;
600 + }
601 +
602 + double SimInfo::matTrace3(double m[3][3]){
603 +  double trace;
604 +  trace = m[0][0] + m[1][1] + m[2][2];
605 +
606 +  return trace;
607 + }

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