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 |
+ |
|
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", |