1 |
#ifndef __THERMO_H__ |
2 |
#define __THERMO_H__ |
3 |
|
4 |
#include "primitives/Atom.hpp" |
5 |
#include "brains/SimInfo.hpp" |
6 |
#include "math/randomSPRNG.hpp" |
7 |
|
8 |
namespace oopse { |
9 |
|
10 |
class Thermo{ |
11 |
|
12 |
public: |
13 |
|
14 |
Thermo( SimInfo* info) : info_(info) {} |
15 |
|
16 |
// note: all the following energies are in kcal/mol |
17 |
|
18 |
double getKinetic(); // the total kinetic energy |
19 |
double getPotential(); // the total potential energy |
20 |
double getTotalE(); // gets the total energy |
21 |
|
22 |
double getTemperature(); // gives the instant temp. in K |
23 |
|
24 |
double getPressure(); // gives the instant pressure in atm; |
25 |
|
26 |
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
27 |
double getVolume(); // gives the volume in Ang^3 |
28 |
|
29 |
void saveStat(); |
30 |
|
31 |
private: |
32 |
SimInfo* info_; |
33 |
}; |
34 |
|
35 |
} //end namespace oopse |
36 |
#endif |