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 |
+ |
double theBox[3]; |
155 |
+ |
|
156 |
+ |
entry_plug->getBox(theBox); |
157 |
+ |
return (theBox[0] * theBox[1] * theBox[2]); |
158 |
+ |
} |
159 |
+ |
|
160 |
|
double Thermo::getPressure() { |
161 |
|
// returns the pressure in units of atm |
162 |
|
// Relies on the calculation of the full molecular pressure tensor |