16 |
|
const int maxIteration = 300; |
17 |
|
const double tol = 1.0e-6; |
18 |
|
|
19 |
– |
class Integrator : public BaseIntegrator { |
19 |
|
|
20 |
+ |
template<typename T = BaseIntegrator> class Integrator : public T { |
21 |
+ |
|
22 |
|
public: |
23 |
|
Integrator( SimInfo *theInfo, ForceFields* the_ff ); |
24 |
|
virtual ~Integrator(); |
71 |
|
|
72 |
|
}; |
73 |
|
|
74 |
< |
class NVE : public Integrator{ |
74 |
> |
typedef Integrator<BaseIntegrator> RealIntegrator; |
75 |
|
|
76 |
+ |
template<typename T> class NVE : public T { |
77 |
+ |
|
78 |
|
public: |
79 |
|
NVE ( SimInfo *theInfo, ForceFields* the_ff ): |
80 |
< |
Integrator( theInfo, the_ff ){} |
81 |
< |
virtual ~NVE(){} |
79 |
< |
|
80 |
< |
|
81 |
< |
|
80 |
> |
T( theInfo, the_ff ){} |
81 |
> |
virtual ~NVE(){} |
82 |
|
}; |
83 |
|
|
84 |
< |
class NVT : public Integrator{ |
84 |
> |
|
85 |
> |
template<typename T> class NVT : public T { |
86 |
|
|
87 |
|
public: |
88 |
|
|
113 |
|
}; |
114 |
|
|
115 |
|
|
115 |
– |
class NPTi : public Integrator{ |
116 |
|
|
117 |
+ |
template<typename T> class NPTi : public T{ |
118 |
+ |
|
119 |
|
public: |
120 |
|
|
121 |
|
NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
123 |
|
|
124 |
|
virtual void integrateStep( int calcPot, int calcStress ){ |
125 |
|
calcStress = 1; |
126 |
< |
Integrator::integrateStep( calcPot, calcStress ); |
126 |
> |
T::integrateStep( calcPot, calcStress ); |
127 |
|
} |
128 |
|
|
129 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
157 |
|
|
158 |
|
}; |
159 |
|
|
160 |
< |
class NPTim : public Integrator{ |
160 |
> |
template<typename T> class NPTim : public T{ |
161 |
|
|
162 |
|
public: |
163 |
|
|
166 |
|
|
167 |
|
virtual void integrateStep( int calcPot, int calcStress ){ |
168 |
|
calcStress = 1; |
169 |
< |
Integrator::integrateStep( calcPot, calcStress ); |
169 |
> |
T::integrateStep( calcPot, calcStress ); |
170 |
|
} |
171 |
|
|
172 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
203 |
|
|
204 |
|
}; |
205 |
|
|
206 |
< |
class NPTf : public Integrator{ |
206 |
> |
template<typename T> class NPTf : public T{ |
207 |
|
|
208 |
|
public: |
209 |
|
|
212 |
|
|
213 |
|
virtual void integrateStep( int calcPot, int calcStress ){ |
214 |
|
calcStress = 1; |
215 |
< |
Integrator::integrateStep( calcPot, calcStress ); |
215 |
> |
T::integrateStep( calcPot, calcStress ); |
216 |
|
} |
217 |
|
|
218 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
246 |
|
|
247 |
|
}; |
248 |
|
|
249 |
< |
class NPTfm : public Integrator{ |
249 |
> |
template<typename T> class NPTfm : public T{ |
250 |
|
|
251 |
|
public: |
252 |
|
|
255 |
|
|
256 |
|
virtual void integrateStep( int calcPot, int calcStress ){ |
257 |
|
calcStress = 1; |
258 |
< |
Integrator::integrateStep( calcPot, calcStress ); |
258 |
> |
T::integrateStep( calcPot, calcStress ); |
259 |
|
} |
260 |
|
|
261 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |