| 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]) { |
| 365 |
|
ndf = ndf_local; |
| 366 |
|
#endif |
| 367 |
|
|
| 368 |
< |
ndf = ndf - 3; |
| 368 |
> |
ndf = ndf - 3 - nZconstraints; |
| 369 |
|
|
| 370 |
|
return ndf; |
| 371 |
|
} |
