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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC

# Line 4 | Line 4
4   #include <string>
5   #include <vector>
6   #include "Atom.hpp"
7 + #include "StuntDouble.hpp"
8   #include "Molecule.hpp"
9   #include "SRI.hpp"
10   #include "AbstractClasses.hpp"
# Line 12 | Line 13
13   #include "Thermo.hpp"
14   #include "ReadWrite.hpp"
15   #include "ZConsWriter.hpp"
16 + #include "Restraints.hpp"
17  
18   using namespace std;
19   const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
# Line 20 | Line 22 | const double tol = 1.0e-6;
22   const int maxIteration = 300;
23   const double tol = 1.0e-6;
24  
23 –
25   template<typename T = BaseIntegrator> class Integrator : public T {
26  
27   public:
# Line 45 | Line 46 | template<typename T = BaseIntegrator> class Integrator
46    virtual void calcForce( int calcPot, int calcStress );
47    virtual void thermalize();
48  
49 <  virtual void rotationPropagation( DirectionalAtom* dAtom, double ji[3] );
49 >  virtual bool stopIntegrator() {return false;}
50 >
51 >  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
52  
53    void checkConstraints( void );
54    void rotate( int axes1, int axes2, double angle, double j[3],
# Line 54 | Line 57 | template<typename T = BaseIntegrator> class Integrator
57    ForceFields* myFF;
58  
59    SimInfo *info; // all the info we'll ever need
60 +  vector<StuntDouble*> integrableObjects;
61    int nAtoms;  /* the number of atoms */
62    int oldAtoms;
63    Atom **atoms; /* array of atom pointers */
# Line 84 | Line 88 | typedef Integrator<BaseIntegrator> RealIntegrator;
88  
89   typedef Integrator<BaseIntegrator> RealIntegrator;
90  
91 + // ansi instantiation
92 + template class Integrator<BaseIntegrator>;
93 +
94   template<typename T> class NVE : public T {
95  
96   public:
# Line 454 | Line 461 | template<typename T> class ZConstraint : public T { (p
461    vector<double> curZPos;
462  
463    bool usingSMD;
464 +  vector<double> prevCantPos;
465    vector<double> cantPos;
466    vector<double> cantVel;
467  
# Line 482 | Line 490 | template<typename T> class ZConstraint : public T { (p
490  
491   };
492  
485 – /*
486 – //Steered Molecular Dynamics
487 – template<typename T> class SMD : public T{
488 –  public:
489 –    SMD( SimInfo *theInfo, ForceFields* the_ff);
490 –    ~SMD();
491 –  
492 –   virtual void integrate();
493 –  virtual void calcForce( int calcPot, int calcStress );  
494 – };
495 – */
493   #endif

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