1 |
|
#ifndef __THERMO_H__ |
2 |
|
#define __THERMO_H__ |
3 |
|
|
4 |
< |
#include "Atom.hpp" |
5 |
< |
#include "SRI.hpp" |
6 |
< |
#include "SimInfo.hpp" |
7 |
< |
#include "randomSPRNG.hpp" |
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: |
12 |
< |
|
13 |
< |
Thermo( SimInfo* the_info ); |
14 |
< |
~Thermo(); |
12 |
> |
public: |
13 |
|
|
14 |
< |
// note: all the following energies are in kcal/mol |
14 |
> |
Thermo( SimInfo* info) : info_(info) {} |
15 |
> |
~Thermo(); |
16 |
|
|
17 |
< |
double getKinetic(); // the total kinetic energy |
19 |
< |
double getPotential(); // the total potential energy |
20 |
< |
double getTotalE(); // gets the total energy |
17 |
> |
// note: all the following energies are in kcal/mol |
18 |
|
|
19 |
< |
double getTemperature(); // gives the instant temp. in K |
19 |
> |
double getKinetic(); // the total kinetic energy |
20 |
> |
double getPotential(); // the total potential energy |
21 |
> |
double getTotalE(); // gets the total energy |
22 |
|
|
23 |
< |
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; |
23 |
> |
double getTemperature(); // gives the instant temp. in K |
24 |
|
|
25 |
< |
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 |
25 |
> |
double getPressure(); // gives the instant pressure in atm; |
26 |
|
|
27 |
< |
int getNDF(); // get the number of degrees of freedom in the system |
28 |
< |
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(); |
27 |
> |
void getPressureTensor(Mat3x3d pressureTessor); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
28 |
> |
double getVolume(); // gives the volume in Ang^3 |
29 |
|
|
30 |
< |
private: |
31 |
< |
SimInfo* info; |
32 |
< |
gaussianSPRNG *gaussStream; |
30 |
> |
void saveStat(); |
31 |
> |
|
32 |
> |
private: |
33 |
> |
SimInfo* info_; |
34 |
|
}; |
35 |
+ |
|
36 |
+ |
} //end namespace oopse |
37 |
|
#endif |