55 |
|
useEAM = 0; |
56 |
|
|
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]) { |
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", |