| 33 |
|
double kinetic; |
| 34 |
|
double amass; |
| 35 |
|
double aVel[3], aJ[3], I[3][3]; |
| 36 |
< |
int j, kl; |
| 36 |
> |
int i, j, k, kl; |
| 37 |
|
|
| 38 |
– |
DirectionalAtom *dAtom; |
| 39 |
– |
|
| 40 |
– |
int n_atoms; |
| 38 |
|
double kinetic_global; |
| 39 |
< |
Atom** atoms; |
| 43 |
< |
|
| 39 |
> |
vector<StuntDouble *> integrableObjects = info->integrableObjects; |
| 40 |
|
|
| 45 |
– |
n_atoms = info->n_atoms; |
| 46 |
– |
atoms = info->atoms; |
| 47 |
– |
|
| 41 |
|
kinetic = 0.0; |
| 42 |
|
kinetic_global = 0.0; |
| 50 |
– |
for( kl=0; kl < n_atoms; kl++ ){ |
| 51 |
– |
|
| 52 |
– |
atoms[kl]->getVel(aVel); |
| 53 |
– |
amass = atoms[kl]->getMass(); |
| 54 |
– |
|
| 55 |
– |
for (j=0; j < 3; j++) |
| 56 |
– |
kinetic += amass * aVel[j] * aVel[j]; |
| 43 |
|
|
| 44 |
< |
if( atoms[kl]->isDirectional() ){ |
| 45 |
< |
|
| 46 |
< |
dAtom = (DirectionalAtom *)atoms[kl]; |
| 44 |
> |
for (kl=0; kl<integrableObjects.size(); kl++) { |
| 45 |
> |
integrableObjects[kl]->getVel(aVel); |
| 46 |
> |
amass = integrableObjects[kl]->getMass(); |
| 47 |
|
|
| 48 |
< |
dAtom->getJ( aJ ); |
| 49 |
< |
dAtom->getI( I ); |
| 50 |
< |
|
| 51 |
< |
for (j=0; j<3; j++) |
| 52 |
< |
kinetic += aJ[j]*aJ[j] / I[j][j]; |
| 53 |
< |
|
| 48 |
> |
for(j=0; j<3; j++) |
| 49 |
> |
kinetic += amass*aVel[j]*aVel[j]; |
| 50 |
> |
|
| 51 |
> |
if (integrableObjects[kl]->isDirectional()){ |
| 52 |
> |
|
| 53 |
> |
integrableObjects[kl]->getJ( aJ ); |
| 54 |
> |
integrableObjects[kl]->getI( I ); |
| 55 |
> |
|
| 56 |
> |
if (integrableObjects[kl]->isLinear()) { |
| 57 |
> |
i = integrableObjects[kl]->linearAxis(); |
| 58 |
> |
j = (i+1)%3; |
| 59 |
> |
k = (i+2)%3; |
| 60 |
> |
kinetic += aJ[j]*aJ[j]/I[j][j] + aJ[k]*aJ[k]/I[k][k]; |
| 61 |
> |
} else { |
| 62 |
> |
for (j=0; j<3; j++) |
| 63 |
> |
kinetic += aJ[j]*aJ[j] / I[j][j]; |
| 64 |
> |
} |
| 65 |
|
} |
| 66 |
|
} |
| 67 |
|
#ifdef IS_MPI |
| 116 |
|
|
| 117 |
|
const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
| 118 |
|
double temperature; |
| 119 |
< |
|
| 119 |
> |
|
| 120 |
|
temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb ); |
| 121 |
|
return temperature; |
| 122 |
|
} |
