| 30 |
|
n_dipoles = 0; |
| 31 |
|
ndf = 0; |
| 32 |
|
ndfRaw = 0; |
| 33 |
+ |
nZconstraints = 0; |
| 34 |
|
the_integrator = NULL; |
| 35 |
|
setTemp = 0; |
| 36 |
|
thermalTime = 0.0; |
| 55 |
|
useGB = 0; |
| 56 |
|
useEAM = 0; |
| 57 |
|
|
| 58 |
+ |
myConfiguration = new SimState(); |
| 59 |
+ |
|
| 60 |
|
wrapMeSimInfo( this ); |
| 61 |
|
} |
| 62 |
|
|
| 63 |
+ |
|
| 64 |
|
SimInfo::~SimInfo(){ |
| 65 |
|
|
| 66 |
+ |
delete myConfiguration; |
| 67 |
+ |
|
| 68 |
|
map<string, GenericData*>::iterator i; |
| 69 |
|
|
| 70 |
|
for(i = properties.begin(); i != properties.end(); i++) |
| 71 |
|
delete (*i).second; |
| 72 |
< |
|
| 67 |
< |
|
| 72 |
> |
|
| 73 |
|
} |
| 74 |
|
|
| 75 |
|
void SimInfo::setBox(double newBox[3]) { |
| 307 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 308 |
|
boxL[2] = sqrt( dsq ); |
| 309 |
|
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
| 310 |
+ |
|
| 311 |
+ |
checkCutOffs(); |
| 312 |
|
|
| 313 |
|
} |
| 314 |
|
|
| 363 |
|
ndf = ndf_local; |
| 364 |
|
#endif |
| 365 |
|
|
| 366 |
< |
ndf = ndf - 3; |
| 366 |
> |
ndf = ndf - 3 - nZconstraints; |
| 367 |
|
|
| 368 |
|
return ndf; |
| 369 |
|
} |
| 475 |
|
|
| 476 |
|
int cutChanged = 0; |
| 477 |
|
|
| 478 |
+ |
|
| 479 |
+ |
|
| 480 |
|
if( boxIsInit ){ |
| 481 |
|
|
| 482 |
|
//we need to check cutOffs against the box |
| 483 |
< |
|
| 484 |
< |
if( maxCutoff > rCut ){ |
| 483 |
> |
|
| 484 |
> |
if(( maxCutoff > rCut )&&(usePBC)){ |
| 485 |
|
if( rCut < origRcut ){ |
| 486 |
|
rCut = origRcut; |
| 487 |
|
if (rCut > maxCutoff) rCut = maxCutoff; |
| 510 |
|
} |
| 511 |
|
|
| 512 |
|
|
| 513 |
< |
if (rCut > maxCutoff) { |
| 513 |
> |
if ((rCut > maxCutoff)&&(usePBC)) { |
| 514 |
|
sprintf( painCave.errMsg, |
| 515 |
|
"New Box size is setting the long range cutoff radius " |
| 516 |
|
"to %lf\n", |
