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; |
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; |
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 |
|
|
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; |
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", |
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 |
+ |
|