| 26 |
|
SimInfo::SimInfo(){ |
| 27 |
|
excludes = NULL; |
| 28 |
|
n_constraints = 0; |
| 29 |
+ |
nZconstraints = 0; |
| 30 |
|
n_oriented = 0; |
| 31 |
|
n_dipoles = 0; |
| 32 |
|
ndf = 0; |
| 33 |
|
ndfRaw = 0; |
| 34 |
+ |
nZconstraints = 0; |
| 35 |
|
the_integrator = NULL; |
| 36 |
|
setTemp = 0; |
| 37 |
|
thermalTime = 0.0; |
| 38 |
|
currentTime = 0.0; |
| 39 |
|
rCut = 0.0; |
| 40 |
+ |
origRcut = -1.0; |
| 41 |
|
ecr = 0.0; |
| 42 |
+ |
origEcr = -1.0; |
| 43 |
|
est = 0.0; |
| 44 |
|
oldEcr = 0.0; |
| 45 |
|
oldRcut = 0.0; |
| 58 |
|
useGB = 0; |
| 59 |
|
useEAM = 0; |
| 60 |
|
|
| 61 |
+ |
myConfiguration = new SimState(); |
| 62 |
+ |
|
| 63 |
|
wrapMeSimInfo( this ); |
| 64 |
|
} |
| 65 |
|
|
| 66 |
+ |
|
| 67 |
|
SimInfo::~SimInfo(){ |
| 68 |
|
|
| 69 |
+ |
delete myConfiguration; |
| 70 |
+ |
|
| 71 |
|
map<string, GenericData*>::iterator i; |
| 72 |
|
|
| 73 |
|
for(i = properties.begin(); i != properties.end(); i++) |
| 74 |
|
delete (*i).second; |
| 75 |
< |
|
| 67 |
< |
|
| 75 |
> |
|
| 76 |
|
} |
| 77 |
|
|
| 78 |
|
void SimInfo::setBox(double newBox[3]) { |
| 310 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 311 |
|
boxL[2] = sqrt( dsq ); |
| 312 |
|
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
| 313 |
+ |
|
| 314 |
+ |
checkCutOffs(); |
| 315 |
|
|
| 316 |
|
} |
| 317 |
|
|
| 366 |
|
ndf = ndf_local; |
| 367 |
|
#endif |
| 368 |
|
|
| 369 |
< |
ndf = ndf - 3; |
| 369 |
> |
ndf = ndf - 3 - nZconstraints; |
| 370 |
|
|
| 371 |
|
return ndf; |
| 372 |
|
} |
| 477 |
|
void SimInfo::checkCutOffs( void ){ |
| 478 |
|
|
| 479 |
|
int cutChanged = 0; |
| 480 |
+ |
|
| 481 |
+ |
|
| 482 |
|
|
| 483 |
|
if( boxIsInit ){ |
| 484 |
|
|
| 485 |
|
//we need to check cutOffs against the box |
| 486 |
< |
|
| 487 |
< |
if( maxCutoff > rCut ){ |
| 486 |
> |
|
| 487 |
> |
if(( maxCutoff > rCut )&&(usePBC)){ |
| 488 |
|
if( rCut < origRcut ){ |
| 489 |
|
rCut = origRcut; |
| 490 |
|
if (rCut > maxCutoff) rCut = maxCutoff; |
| 513 |
|
} |
| 514 |
|
|
| 515 |
|
|
| 516 |
< |
if (rCut > maxCutoff) { |
| 516 |
> |
if ((rCut > maxCutoff)&&(usePBC)) { |
| 517 |
|
sprintf( painCave.errMsg, |
| 518 |
|
"New Box size is setting the long range cutoff radius " |
| 519 |
|
"to %lf\n", |
