| 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 |
+ |
} |
