1 |
#ifndef _EXTENDEDSYSTEM_H_ |
2 |
#define _EXTENDEDSYSTEM_H_ |
3 |
|
4 |
#include <math.h> |
5 |
|
6 |
#include "Atom.hpp" |
7 |
#include "Molecule.hpp" |
8 |
#include "SimInfo.hpp" |
9 |
|
10 |
class ExtendedSystem{ |
11 |
public: |
12 |
|
13 |
ExtendedSystem(SimInfo &info); |
14 |
virtual ~ExtendedSystem() {} |
15 |
|
16 |
void setQmass(double q) {qmass = q;} |
17 |
void setTauRelax(double tr) {tauRelax = tr;} |
18 |
void setTargetTemp(double tt) {targetTemp = tt;} |
19 |
void setTargetPressure(double tp) {targetPressure = tp;} |
20 |
|
21 |
void NoseHooverNVT(double dt, double ke); |
22 |
void NoseHooverAndersonNPT(double dt, double ke, double p_mol); |
23 |
void AffineTransform(double oldBox[3], double newBox[3]); |
24 |
|
25 |
protected: |
26 |
|
27 |
// zeta and epsilonDot are propagated |
28 |
double zeta; |
29 |
double epsilonDot; |
30 |
|
31 |
// qmass, tauRelax, targetTemp, and targetPressure are parameters that |
32 |
// must be set |
33 |
double qmass; |
34 |
double targetTemp; |
35 |
double targetPressure; |
36 |
double tauRelax; |
37 |
|
38 |
}; |