ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC

# Line 33 | Line 33 | SimInfo::SimInfo(){
33    the_integrator = NULL;
34    setTemp = 0;
35    thermalTime = 0.0;
36 +  currentTime = 0.0;
37    rCut = 0.0;
38    ecr = 0.0;
39    est = 0.0;
# Line 56 | Line 57 | void SimInfo::setBox(double newBox[3]) {
57    wrapMeSimInfo( this );
58   }
59  
60 + SimInfo::~SimInfo(){
61 +
62 +  map<string, GenericData*>::iterator i;
63 +  
64 +  for(i = properties.begin(); i != properties.end(); i++)
65 +    delete (*i).second;
66 +
67 +  
68 + }
69 +
70   void SimInfo::setBox(double newBox[3]) {
71    
72    int i, j;
# Line 291 | Line 302 | void SimInfo::calcBoxL( void ){
302    dsq = dx*dx + dy*dy + dz*dz;
303    boxL[2] = sqrt( dsq );
304    if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
305 +  
306 +  checkCutOffs();
307  
308   }
309  
# Line 457 | Line 470 | void SimInfo::checkCutOffs( void ){
470  
471    int cutChanged = 0;
472  
473 +
474 +
475    if( boxIsInit ){
476      
477      //we need to check cutOffs against the box
478 <    
479 <    if( maxCutoff > rCut ){
478 >  
479 >    if(( maxCutoff > rCut )&&(usePBC)){
480        if( rCut < origRcut ){
481          rCut = origRcut;
482          if (rCut > maxCutoff) rCut = maxCutoff;
# Line 490 | Line 505 | void SimInfo::checkCutOffs( void ){
505      }
506  
507  
508 <    if (rCut > maxCutoff) {
508 >    if ((rCut > maxCutoff)&&(usePBC)) {
509        sprintf( painCave.errMsg,
510                 "New Box size is setting the long range cutoff radius "
511                 "to %lf\n",
# Line 527 | Line 542 | void SimInfo::checkCutOffs( void ){
542  
543    oldEcr = ecr;
544    oldRcut = rCut;
545 + }
546 +
547 + void SimInfo::addProperty(GenericData* prop){
548 +
549 +  map<string, GenericData*>::iterator result;
550 +  result = properties.find(prop->getID());
551 +  
552 +  //we can't simply use  properties[prop->getID()] = prop,
553 +  //it will cause memory leak if we already contain a propery which has the same name of prop
554 +  
555 +  if(result != properties.end()){
556 +    
557 +    delete (*result).second;
558 +    (*result).second = prop;
559 +      
560 +  }
561 +  else{
562 +
563 +    properties[prop->getID()] = prop;
564 +
565 +  }
566 +    
567   }
568 +
569 + GenericData* SimInfo::getProperty(const string& propName){
570 +
571 +  map<string, GenericData*>::iterator result;
572 +  
573 +  //string lowerCaseName = ();
574 +  
575 +  result = properties.find(propName);
576 +  
577 +  if(result != properties.end())
578 +    return (*result).second;  
579 +  else  
580 +    return NULL;  
581 + }
582 +
583 + vector<GenericData*> SimInfo::getProperties(){
584 +
585 +  vector<GenericData*> result;
586 +  map<string, GenericData*>::iterator i;
587 +  
588 +  for(i = properties.begin(); i != properties.end(); i++)
589 +    result.push_back((*i).second);
590 +    
591 +  return result;
592 + }
593 +
594 +

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines