| # | Line 125 | Line 125 | class NPT : public Integrator{ (public) | |
|---|---|---|
| 125 | public: | |
| 126 | ||
| 127 | NPT ( SimInfo *theInfo, ForceFields* the_ff); | |
| 128 | < | virtual ~NPT(); |
| 128 | > | virtual ~NPT() {}; |
| 129 | ||
| 130 | void setQmass(double q) {qmass = q; have_qmass = 1;} | |
| 131 | void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} | |
| # | Line 140 | Line 140 | class NPT : public Integrator{ (public) | |
| 140 | ||
| 141 | virtual int readyCheck(); | |
| 142 | ||
| 143 | – | Atom** atoms; |
| 144 | – | |
| 143 | // zeta and epsilonDot are the propagated degrees of freedom. | |
| 144 | ||
| 145 | double zeta; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |