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]) { |
363 |
|
ndf = ndf_local; |
364 |
|
#endif |
365 |
|
|
366 |
< |
ndf = ndf - 3; |
366 |
> |
ndf = ndf - 3 - nZconstraints; |
367 |
|
|
368 |
|
return ndf; |
369 |
|
} |