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; |
54 |
|
useGB = 0; |
55 |
|
useEAM = 0; |
56 |
|
|
57 |
+ |
myConfiguration = new SimState(); |
58 |
+ |
|
59 |
|
wrapMeSimInfo( this ); |
60 |
|
} |
61 |
|
|
62 |
+ |
|
63 |
+ |
SimInfo::~SimInfo(){ |
64 |
+ |
|
65 |
+ |
delete myConfiguration; |
66 |
+ |
|
67 |
+ |
map<string, GenericData*>::iterator i; |
68 |
+ |
|
69 |
+ |
for(i = properties.begin(); i != properties.end(); i++) |
70 |
+ |
delete (*i).second; |
71 |
+ |
|
72 |
+ |
} |
73 |
+ |
|
74 |
|
void SimInfo::setBox(double newBox[3]) { |
75 |
|
|
76 |
|
int i, j; |
306 |
|
dsq = dx*dx + dy*dy + dz*dz; |
307 |
|
boxL[2] = sqrt( dsq ); |
308 |
|
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
309 |
+ |
|
310 |
+ |
checkCutOffs(); |
311 |
|
|
312 |
|
} |
313 |
|
|
474 |
|
|
475 |
|
int cutChanged = 0; |
476 |
|
|
477 |
+ |
|
478 |
+ |
|
479 |
|
if( boxIsInit ){ |
480 |
|
|
481 |
|
//we need to check cutOffs against the box |
482 |
< |
|
483 |
< |
if( maxCutoff > rCut ){ |
482 |
> |
|
483 |
> |
if(( maxCutoff > rCut )&&(usePBC)){ |
484 |
|
if( rCut < origRcut ){ |
485 |
|
rCut = origRcut; |
486 |
|
if (rCut > maxCutoff) rCut = maxCutoff; |
509 |
|
} |
510 |
|
|
511 |
|
|
512 |
< |
if (rCut > maxCutoff) { |
512 |
> |
if ((rCut > maxCutoff)&&(usePBC)) { |
513 |
|
sprintf( painCave.errMsg, |
514 |
|
"New Box size is setting the long range cutoff radius " |
515 |
|
"to %lf\n", |
546 |
|
|
547 |
|
oldEcr = ecr; |
548 |
|
oldRcut = rCut; |
549 |
+ |
} |
550 |
+ |
|
551 |
+ |
void SimInfo::addProperty(GenericData* prop){ |
552 |
+ |
|
553 |
+ |
map<string, GenericData*>::iterator result; |
554 |
+ |
result = properties.find(prop->getID()); |
555 |
+ |
|
556 |
+ |
//we can't simply use properties[prop->getID()] = prop, |
557 |
+ |
//it will cause memory leak if we already contain a propery which has the same name of prop |
558 |
+ |
|
559 |
+ |
if(result != properties.end()){ |
560 |
+ |
|
561 |
+ |
delete (*result).second; |
562 |
+ |
(*result).second = prop; |
563 |
+ |
|
564 |
+ |
} |
565 |
+ |
else{ |
566 |
+ |
|
567 |
+ |
properties[prop->getID()] = prop; |
568 |
+ |
|
569 |
+ |
} |
570 |
+ |
|
571 |
|
} |
572 |
+ |
|
573 |
+ |
GenericData* SimInfo::getProperty(const string& propName){ |
574 |
+ |
|
575 |
+ |
map<string, GenericData*>::iterator result; |
576 |
+ |
|
577 |
+ |
//string lowerCaseName = (); |
578 |
+ |
|
579 |
+ |
result = properties.find(propName); |
580 |
+ |
|
581 |
+ |
if(result != properties.end()) |
582 |
+ |
return (*result).second; |
583 |
+ |
else |
584 |
+ |
return NULL; |
585 |
+ |
} |
586 |
+ |
|
587 |
+ |
vector<GenericData*> SimInfo::getProperties(){ |
588 |
+ |
|
589 |
+ |
vector<GenericData*> result; |
590 |
+ |
map<string, GenericData*>::iterator i; |
591 |
+ |
|
592 |
+ |
for(i = properties.begin(); i != properties.end(); i++) |
593 |
+ |
result.push_back((*i).second); |
594 |
+ |
|
595 |
+ |
return result; |
596 |
+ |
} |
597 |
+ |
|
598 |
+ |
|