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]) { |
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", |