18 |
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19 |
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20 |
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protected: |
21 |
– |
|
21 |
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22 |
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virtual void integrateStep( int calcPot, int calcStress ); |
23 |
|
virtual void preMove( void ); |
56 |
|
|
57 |
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double dt; |
58 |
|
double dt2; |
60 |
– |
const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 |
59 |
|
|
60 |
+ |
const double kB = 8.31451e-7; // boltzmann constant in amu*Ang^2*fs^-2/K |
61 |
+ |
const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 |
62 |
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const int maxIteration = 300; |
63 |
|
const double tol = 1.0e-6; |
64 |
– |
|
64 |
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65 |
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double* pos; |
66 |
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double* vel; |
67 |
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double* frc; |
68 |
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double* trq; |
69 |
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double* Amat; |
71 |
– |
|
70 |
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73 |
– |
|
71 |
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Thermo *tStats; |
72 |
|
StatWriter* statOut; |
73 |
|
DumpWriter* dumpOut; |
86 |
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87 |
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class NVT : public Integrator{ |
88 |
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|
89 |
< |
NVT ( SimInfo &theInfo, ForceFields* the_ff ) : |
89 |
> |
public: |
90 |
> |
|
91 |
> |
NVT ( SimInfo &theInfo, ForceFields* the_ff) : |
92 |
|
Integrator( theInfo, the_ff ); |
93 |
|
virtual ~NVT(); |
94 |
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|
95 |
+ |
void setQmass(double q) {qmass = q; have_qmass = 1;} |
96 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
97 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
98 |
+ |
|
99 |
|
protected: |
100 |
+ |
|
101 |
|
virtual moveA( void ); |
102 |
|
virtual moveB( void ); |
103 |
|
|
104 |
+ |
int readyCheck(); |
105 |
+ |
|
106 |
+ |
Atom** atoms; |
107 |
+ |
|
108 |
+ |
// zeta is a propagated degree of freedom. |
109 |
+ |
|
110 |
+ |
double zeta; |
111 |
+ |
|
112 |
+ |
// targetTemp must be set. One of qmass or tauThermostat must be set; |
113 |
+ |
|
114 |
+ |
double qmass; |
115 |
+ |
double targetTemp; |
116 |
+ |
double tauThermostat; |
117 |
+ |
|
118 |
+ |
short int have_tau_thermostat, have_target_temp, have_qmass; |
119 |
+ |
|
120 |
|
}; |
121 |
|
|
102 |
– |
|
122 |
|
|
123 |
+ |
class NPT : public Integrator{ |
124 |
|
|
125 |
+ |
public: |
126 |
+ |
|
127 |
+ |
NPT ( SimInfo &theInfo, ForceFields* the_ff) : |
128 |
+ |
Integrator( theInfo, the_ff ); |
129 |
+ |
virtual ~NPT(); |
130 |
+ |
|
131 |
+ |
void setQmass(double q) {qmass = q; have_qmass = 1;} |
132 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
133 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
134 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
135 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
136 |
+ |
|
137 |
+ |
protected: |
138 |
+ |
|
139 |
+ |
virtual moveA( void ); |
140 |
+ |
virtual moveB( void ); |
141 |
+ |
|
142 |
+ |
int readyCheck(); |
143 |
+ |
|
144 |
+ |
Atom** atoms; |
145 |
+ |
|
146 |
+ |
// zeta and epsilonDot are the propagated degrees of freedom. |
147 |
+ |
|
148 |
+ |
double zeta; |
149 |
+ |
double epsilonDot; |
150 |
+ |
|
151 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
152 |
+ |
// One of qmass or tauThermostat must be set; |
153 |
+ |
|
154 |
+ |
double qmass; |
155 |
+ |
double targetTemp; |
156 |
+ |
double targetPressure; |
157 |
+ |
double tauThermostat; |
158 |
+ |
double tauBarostat; |
159 |
+ |
|
160 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
161 |
+ |
short int have_target_pressure, have_qmass; |
162 |
+ |
|
163 |
+ |
}; |
164 |
+ |
|
165 |
|
#endif |