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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC

# Line 2 | Line 2
2   #define _INTEGRATOR_H_
3  
4   #include "Atom.hpp"
5 + #include "Molecule.hpp"
6   #include "SRI.hpp"
7   #include "AbstractClasses.hpp"
8   #include "SimInfo.hpp"
# Line 15 | Line 16 | class Integrator : public BaseIntegrator {
16   const int maxIteration = 300;
17   const double tol = 1.0e-6;
18  
18 – 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();
# Line 35 | Line 37 | class Integrator : public BaseIntegrator { (protected)
37    
38    void checkConstraints( void );
39    void rotate( int axes1, int axes2, double angle, double j[3],
40 <               double A[9] );
40 >               double A[3][3] );
41  
42  
43    ForceFields* myFF;
# Line 63 | Line 65 | class Integrator : public BaseIntegrator { (protected)
65    double dt;
66    double dt2;
67  
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
71 –
68    Thermo *tStats;
69    StatWriter*  statOut;
70    DumpWriter*  dumpOut;
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(){}
84 <
85 <  
86 <
80 >    T( theInfo, the_ff ){}
81 >  virtual ~NVE(){}  
82   };
83  
89 – class NVT : public Integrator{
84  
85 + template<typename T> class NVT : public T {
86 +
87   public:
88  
89    NVT ( SimInfo *theInfo, ForceFields* the_ff);
# Line 117 | Line 113 | class NPTi : public Integrator{
113   };
114  
115  
120 – class NPTi : public Integrator{
116  
117 + template<typename T> class NPTi : public T{
118 +
119   public:
120  
121    NPTi ( SimInfo *theInfo, ForceFields* the_ff);
# Line 126 | Line 123 | class NPTi : public Integrator{ (public)
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;}
# Line 160 | Line 157 | class NPTim : public Integrator{
157  
158   };
159  
160 < class NPTim : public Integrator{
160 > template<typename T> class NPTim : public T{
161  
162   public:
163  
# Line 169 | Line 166 | class NPTim : public Integrator{ (public)
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;}
# Line 179 | Line 176 | class NPTim : public Integrator{ (public)
176  
177   protected:
178  
179 <  virtual void  moveA( void );
179 >  virtual void moveA( void );
180    virtual void moveB( void );
181  
182    virtual int readyCheck();
183  
184 +  Molecule* myMolecules;
185 +  Atom** myAtoms;
186 +
187    // chi and eta are the propagated degrees of freedom
188  
189    double chi;
# Line 203 | Line 203 | class NPTf : public Integrator{
203  
204   };
205  
206 < class NPTf : public Integrator{
206 > template<typename T> class NPTf : public T{
207  
208   public:
209  
# Line 212 | Line 212 | class NPTf : public Integrator{ (public)
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;}
# Line 246 | Line 246 | class NPTfm : public Integrator{
246  
247   };
248  
249 < class NPTfm : public Integrator{
249 > template<typename T> class NPTfm : public T{
250  
251   public:
252  
# Line 255 | Line 255 | class NPTfm : public Integrator{ (public)
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;}
# Line 270 | Line 270 | class NPTfm : public Integrator{ (public)
270  
271    virtual int readyCheck();
272  
273 +  Molecule* myMolecules;
274 +  Atom** myAtoms;
275 +
276    // chi and eta are the propagated degrees of freedom
277  
278    double chi;

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