| 5 |
|
#include "SRI.hpp" |
| 6 |
|
#include "SimInfo.hpp" |
| 7 |
|
#include "randomSPRNG.hpp" |
| 8 |
< |
|
| 8 |
> |
#include "ConstraintIterator.hpp" |
| 9 |
|
class Thermo{ |
| 10 |
|
|
| 11 |
|
public: |
| 12 |
|
|
| 13 |
< |
Thermo( SimInfo* the_entry_plug ); |
| 13 |
> |
Thermo( SimInfo* the_info ); |
| 14 |
|
~Thermo(); |
| 15 |
|
|
| 16 |
|
// note: all the following energies are in kcal/mol |
| 18 |
|
double getKinetic(); // the total kinetic energy |
| 19 |
|
double getPotential(); // the total potential energy |
| 20 |
|
double getTotalE(); // gets the total energy |
| 21 |
+ |
double getConsEnergy(); //get contribution to energy from constraint |
| 22 |
|
|
| 23 |
|
double getTemperature(); // gives the instant temp. in K |
| 24 |
+ |
|
| 25 |
|
double getPressure(); // gives the instant pressure in atm; |
| 26 |
+ |
double getPressureX(); // gives the instant pressure in atm; |
| 27 |
+ |
double getPressureY(); // gives the instant pressure in atm; |
| 28 |
+ |
double getPressureZ(); // gives the instant pressure in atm; |
| 29 |
+ |
|
| 30 |
|
void getPressureTensor(double press[3][3]); // gives the pressure |
| 31 |
|
// tensor in |
| 32 |
|
// amu*fs^-2*Ang^-1 |
| 33 |
|
double getVolume(); // gives the volume in Ang^3 |
| 28 |
– |
double getEnthalpy(); // gives the enthalpy in kcal/mol |
| 34 |
|
|
| 35 |
|
int getNDF(); // get the number of degrees of freedom in the system |
| 36 |
|
int getNDFraw(); // get the number of raw degrees of freedom in the system |
| 39 |
|
void velocitize(); // set the temperature to the target temp in SimInfo |
| 40 |
|
// NOTE: srand48 should be seeded before calling. |
| 41 |
|
void getCOMVel(double vdrift[3]); |
| 42 |
+ |
void getCOM(double COM[3]); |
| 43 |
+ |
void removeCOMdrift(); |
| 44 |
+ |
void removeAngularMomentum(); |
| 45 |
|
|
| 46 |
|
private: |
| 47 |
< |
SimInfo* entry_plug; |
| 47 |
> |
SimInfo* info; |
| 48 |
|
gaussianSPRNG *gaussStream; |
| 49 |
< |
|
| 49 |
> |
ConstraintPairIterator* cpIter; |
| 50 |
|
}; |
| 51 |
|
#endif |
