| 1 |
< |
/* |
| 1 |
> |
/* |
| 2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
* |
| 4 |
|
* The University of Notre Dame grants you ("Licensee") a |
| 44 |
|
|
| 45 |
|
#include "primitives/Atom.hpp" |
| 46 |
|
#include "brains/SimInfo.hpp" |
| 47 |
– |
#include "math/randomSPRNG.hpp" |
| 47 |
|
|
| 48 |
|
namespace oopse { |
| 49 |
|
|
| 50 |
< |
class Thermo{ |
| 50 |
> |
class Thermo{ |
| 51 |
|
|
| 52 |
< |
public: |
| 52 |
> |
public: |
| 53 |
|
|
| 54 |
< |
Thermo( SimInfo* info) : info_(info) {} |
| 54 |
> |
Thermo( SimInfo* info) : info_(info) {} |
| 55 |
|
|
| 56 |
< |
// note: all the following energies are in kcal/mol |
| 56 |
> |
// note: all the following energies are in kcal/mol |
| 57 |
|
|
| 58 |
< |
double getKinetic(); // the total kinetic energy |
| 59 |
< |
double getPotential(); // the total potential energy |
| 60 |
< |
double getTotalE(); // gets the total energy |
| 58 |
> |
double getKinetic(); // the total kinetic energy |
| 59 |
> |
double getPotential(); // the total potential energy |
| 60 |
> |
double getTotalE(); // gets the total energy |
| 61 |
|
|
| 62 |
< |
double getTemperature(); // gives the instant temp. in K |
| 62 |
> |
double getTemperature(); // gives the instant temp. in K |
| 63 |
|
|
| 64 |
< |
double getPressure(); // gives the instant pressure in atm; |
| 64 |
> |
double getPressure(); // gives the instant pressure in atm; |
| 65 |
> |
double getPressureX() { return getPressure(0); } |
| 66 |
> |
double getPressureY() { return getPressure(1); } |
| 67 |
> |
double getPressureZ() { return getPressure(2); } |
| 68 |
|
|
| 69 |
< |
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
< |
double getVolume(); // gives the volume in Ang^3 |
| 69 |
> |
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
> |
double getVolume(); // gives the volume in Ang^3 |
| 71 |
|
|
| 72 |
< |
void saveStat(); |
| 72 |
> |
void saveStat(); |
| 73 |
|
|
| 74 |
< |
private: |
| 75 |
< |
SimInfo* info_; |
| 74 |
< |
}; |
| 74 |
> |
private: |
| 75 |
> |
double getPressure(int direction); |
| 76 |
|
|
| 77 |
+ |
SimInfo* info_; |
| 78 |
+ |
}; |
| 79 |
+ |
|
| 80 |
|
} //end namespace oopse |
| 81 |
|
#endif |
