| 132 |
|
|
| 133 |
|
temperature = ( 2.0 * this->getKinetic() ) / ((double)entry_plug->ndf * kb ); |
| 134 |
|
return temperature; |
| 135 |
+ |
} |
| 136 |
+ |
|
| 137 |
+ |
double Thermo::getEnthalpy() { |
| 138 |
+ |
|
| 139 |
+ |
const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
| 140 |
+ |
double u, p, v; |
| 141 |
+ |
double press[9]; |
| 142 |
+ |
|
| 143 |
+ |
u = this->getTotalE(); |
| 144 |
+ |
|
| 145 |
+ |
this->getPressureTensor(press); |
| 146 |
+ |
p = (press[0] + press[4] + press[8]) / 3.0; |
| 147 |
+ |
|
| 148 |
+ |
v = this->getVolume(); |
| 149 |
+ |
|
| 150 |
+ |
return (u + (p*v)/e_convert); |
| 151 |
|
} |
| 152 |
|
|
| 153 |
+ |
double Thermo::getVolume() { |
| 154 |
+ |
return entry_plug->boxVol; |
| 155 |
+ |
} |
| 156 |
+ |
|
| 157 |
|
double Thermo::getPressure() { |
| 158 |
|
// returns the pressure in units of atm |
| 159 |
|
// Relies on the calculation of the full molecular pressure tensor |
| 181 |
|
double vcom[3]; |
| 182 |
|
double p_local[9], p_global[9]; |
| 183 |
|
double theBox[3]; |
| 184 |
< |
double* tau; |
| 184 |
> |
//double* tau; |
| 185 |
|
int i, nMols; |
| 186 |
|
Molecule* molecules; |
| 187 |
|
|
| 188 |
|
nMols = entry_plug->n_mol; |
| 189 |
|
molecules = entry_plug->molecules; |
| 190 |
< |
tau = entry_plug->tau; |
| 190 |
> |
//tau = entry_plug->tau; |
| 191 |
|
|
| 192 |
|
// use velocities of molecular centers of mass and molecular masses: |
| 193 |
|
for (i=0; i < 9; i++) { |
| 219 |
|
} |
| 220 |
|
#endif // is_mpi |
| 221 |
|
|
| 222 |
< |
entry_plug->getBox(theBox); |
| 222 |
> |
volume = entry_plug->boxVol; |
| 223 |
|
|
| 204 |
– |
volume = theBox[0] * theBox[1] * theBox[2]; |
| 205 |
– |
|
| 224 |
|
for(i=0; i<9; i++) { |
| 225 |
< |
press[i] = (p_global[i] - tau[i]*e_convert) / volume; |
| 225 |
> |
press[i] = (p_global[i] - entry_plug->tau[i]*e_convert) / volume; |
| 226 |
|
} |
| 227 |
|
} |
| 228 |
|
|
