92 |
|
NVT ( SimInfo *theInfo, ForceFields* the_ff); |
93 |
|
virtual ~NVT() {} |
94 |
|
|
95 |
– |
void setQmass(double q) {qmass = q; have_qmass = 1;} |
95 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
96 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
97 |
|
|
102 |
|
|
103 |
|
virtual int readyCheck(); |
104 |
|
|
105 |
< |
// zeta is a propagated degree of freedom. |
105 |
> |
// chi is a propagated degree of freedom. |
106 |
|
|
107 |
< |
double zeta; |
107 |
> |
double chi; |
108 |
|
|
109 |
< |
// targetTemp must be set. One of qmass or tauThermostat must be set; |
109 |
> |
// targetTemp must be set. tauThermostat must also be set; |
110 |
|
|
112 |
– |
double qmass; |
111 |
|
double targetTemp; |
112 |
|
double tauThermostat; |
115 |
– |
|
116 |
– |
double NkBT; |
113 |
|
|
114 |
< |
short int have_tau_thermostat, have_target_temp, have_qmass; |
114 |
> |
short int have_tau_thermostat, have_target_temp; |
115 |
|
|
116 |
|
}; |
117 |
|
|
118 |
|
|
119 |
< |
class NPT : public Integrator{ |
119 |
> |
class NPTi : public Integrator{ |
120 |
|
|
121 |
|
public: |
122 |
|
|
123 |
< |
NPT ( SimInfo *theInfo, ForceFields* the_ff); |
124 |
< |
virtual ~NPT(); |
123 |
> |
NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
124 |
> |
virtual ~NPTi() {}; |
125 |
|
|
130 |
– |
void setQmass(double q) {qmass = q; have_qmass = 1;} |
126 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
127 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
128 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
135 |
|
|
136 |
|
virtual int readyCheck(); |
137 |
|
|
138 |
< |
Atom** atoms; |
138 |
> |
// chi and eta are the propagated degrees of freedom |
139 |
|
|
140 |
< |
// zeta and epsilonDot are the propagated degrees of freedom. |
140 |
> |
double chi; |
141 |
> |
double eta; |
142 |
> |
double NkBT; |
143 |
|
|
147 |
– |
double zeta; |
148 |
– |
double epsilonDot; |
149 |
– |
|
144 |
|
// targetTemp, targetPressure, and tauBarostat must be set. |
145 |
|
// One of qmass or tauThermostat must be set; |
146 |
|
|
153 |
– |
double qmass; |
147 |
|
double targetTemp; |
148 |
|
double targetPressure; |
149 |
|
double tauThermostat; |
150 |
|
double tauBarostat; |
151 |
|
|
152 |
|
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
153 |
< |
short int have_target_pressure, have_qmass; |
153 |
> |
short int have_target_pressure; |
154 |
|
|
155 |
|
}; |
156 |
|
|