| 128 |
|
|
| 129 |
|
temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb ); |
| 130 |
|
return temperature; |
| 131 |
– |
} |
| 132 |
– |
|
| 133 |
– |
double Thermo::getEnthalpy() { |
| 134 |
– |
|
| 135 |
– |
const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
| 136 |
– |
double u, p, v; |
| 137 |
– |
double press[3][3]; |
| 138 |
– |
|
| 139 |
– |
u = this->getTotalE(); |
| 140 |
– |
|
| 141 |
– |
this->getPressureTensor(press); |
| 142 |
– |
p = (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
| 143 |
– |
|
| 144 |
– |
v = this->getVolume(); |
| 145 |
– |
|
| 146 |
– |
return (u + (p*v)/e_convert); |
| 131 |
|
} |
| 132 |
|
|
| 133 |
|
double Thermo::getVolume() { |
