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]) { |
366 |
|
ndf = ndf_local; |
367 |
|
#endif |
368 |
|
|
369 |
< |
ndf = ndf - 3; |
369 |
> |
ndf = ndf - 3 - nZconstraints; |
370 |
|
|
371 |
|
return ndf; |
372 |
|
} |
599 |
|
return result; |
600 |
|
} |
601 |
|
|
602 |
+ |
double SimInfo::matTrace3(double m[3][3]){ |
603 |
+ |
double trace; |
604 |
+ |
trace = m[0][0] + m[1][1] + m[2][2]; |
605 |
|
|
606 |
+ |
return trace; |
607 |
+ |
} |