| 1 |
#ifndef __THERMO_H__ |
| 2 |
#define __THERMO_H__ |
| 3 |
|
| 4 |
#include "primitives/Atom.hpp" |
| 5 |
#include "primitives/SRI.hpp" |
| 6 |
#include "brains/SimInfo.hpp" |
| 7 |
#include "math/randomSPRNG.hpp" |
| 8 |
|
| 9 |
class Thermo{ |
| 10 |
|
| 11 |
public: |
| 12 |
|
| 13 |
Thermo( SimInfo* the_info ); |
| 14 |
~Thermo(); |
| 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 |
double getPressureX(); // gives the instant pressure in atm; |
| 26 |
double getPressureY(); // gives the instant pressure in atm; |
| 27 |
double getPressureZ(); // gives the instant pressure in atm; |
| 28 |
|
| 29 |
void getPressureTensor(double press[3][3]); // gives the pressure |
| 30 |
// tensor in |
| 31 |
// amu*fs^-2*Ang^-1 |
| 32 |
double getVolume(); // gives the volume in Ang^3 |
| 33 |
|
| 34 |
int getNDF(); // get the number of degrees of freedom in the system |
| 35 |
int getNDFraw(); // get the number of raw degrees of freedom in the system |
| 36 |
// i.e. don't subtract constraints or system COM. |
| 37 |
|
| 38 |
void velocitize(); // set the temperature to the target temp in SimInfo |
| 39 |
// NOTE: srand48 should be seeded before calling. |
| 40 |
void getCOMVel(double vdrift[3]); |
| 41 |
void getCOM(double COM[3]); |
| 42 |
void removeCOMdrift(); |
| 43 |
|
| 44 |
private: |
| 45 |
SimInfo* info; |
| 46 |
gaussianSPRNG *gaussStream; |
| 47 |
}; |
| 48 |
#endif |
