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); |
147 |
– |
} |
148 |
– |
|
133 |
|
double Thermo::getVolume() { |
134 |
|
|
135 |
|
return info->boxVol; |
256 |
|
|
257 |
|
void Thermo::velocitize() { |
258 |
|
|
275 |
– |
double x,y; |
259 |
|
double aVel[3], aJ[3], I[3][3]; |
260 |
|
int i, j, vr, vd; // velocity randomizer loop counters |
261 |
|
double vdrift[3]; |