30 |
|
n_dipoles = 0; |
31 |
|
ndf = 0; |
32 |
|
ndfRaw = 0; |
33 |
+ |
nZconstraints = 0; |
34 |
|
the_integrator = NULL; |
35 |
|
setTemp = 0; |
36 |
|
thermalTime = 0.0; |
37 |
|
currentTime = 0.0; |
38 |
|
rCut = 0.0; |
39 |
+ |
origRcut = -1.0; |
40 |
|
ecr = 0.0; |
41 |
+ |
origEcr = -1.0; |
42 |
|
est = 0.0; |
43 |
|
oldEcr = 0.0; |
44 |
|
oldRcut = 0.0; |
57 |
|
useGB = 0; |
58 |
|
useEAM = 0; |
59 |
|
|
60 |
+ |
myConfiguration = new SimState(); |
61 |
+ |
|
62 |
|
wrapMeSimInfo( this ); |
63 |
|
} |
64 |
|
|
65 |
+ |
|
66 |
|
SimInfo::~SimInfo(){ |
67 |
|
|
68 |
+ |
delete myConfiguration; |
69 |
+ |
|
70 |
|
map<string, GenericData*>::iterator i; |
71 |
|
|
72 |
|
for(i = properties.begin(); i != properties.end(); i++) |
73 |
|
delete (*i).second; |
74 |
< |
|
67 |
< |
|
74 |
> |
|
75 |
|
} |
76 |
|
|
77 |
|
void SimInfo::setBox(double newBox[3]) { |
309 |
|
dsq = dx*dx + dy*dy + dz*dz; |
310 |
|
boxL[2] = sqrt( dsq ); |
311 |
|
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
312 |
+ |
|
313 |
+ |
checkCutOffs(); |
314 |
|
|
315 |
|
} |
316 |
|
|
365 |
|
ndf = ndf_local; |
366 |
|
#endif |
367 |
|
|
368 |
< |
ndf = ndf - 3; |
368 |
> |
ndf = ndf - 3 - nZconstraints; |
369 |
|
|
370 |
|
return ndf; |
371 |
|
} |
477 |
|
|
478 |
|
int cutChanged = 0; |
479 |
|
|
480 |
+ |
|
481 |
+ |
|
482 |
|
if( boxIsInit ){ |
483 |
|
|
484 |
|
//we need to check cutOffs against the box |
485 |
< |
|
486 |
< |
if( maxCutoff > rCut ){ |
485 |
> |
|
486 |
> |
if(( maxCutoff > rCut )&&(usePBC)){ |
487 |
|
if( rCut < origRcut ){ |
488 |
|
rCut = origRcut; |
489 |
|
if (rCut > maxCutoff) rCut = maxCutoff; |
512 |
|
} |
513 |
|
|
514 |
|
|
515 |
< |
if (rCut > maxCutoff) { |
515 |
> |
if ((rCut > maxCutoff)&&(usePBC)) { |
516 |
|
sprintf( painCave.errMsg, |
517 |
|
"New Box size is setting the long range cutoff radius " |
518 |
|
"to %lf\n", |