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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 857 by mmeineke, Fri Nov 7 17:09:48 2003 UTC vs.
Revision 1091 by tim, Tue Mar 16 19:22:56 2004 UTC

# Line 452 | Line 452 | template<typename T> class ZConstraint : public T { (p
452    int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
453    double* fz;
454    double* curZPos;
455 –
456 –
455  
456 +  double zconsFixTime;  
457 +  double zconsGap;
458 +  bool hasZConsGap;
459 +  vector<double> endFixTime;
460 +  
461    int whichDirection;                           //constraint direction
462  
463   private:
# Line 467 | Line 470 | template<typename T> class ZConstraint : public T { (p
470    double calcMovingMolsCOMVel();
471    double calcSysCOMVel();
472    double calcTotalForce();
473 +  void updateZPos();
474  
475    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
476    friend class ForceSubtractionPolicy;
477  
478   };
479  
480 + /*
481 + //Steered Molecular Dynamics
482 + template<typename T> class SMD : public T{
483 +  public:
484 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
485 +    ~SMD();
486 +  
487 +   virtual void integrate();
488 +  virtual void calcForce( int calcPot, int calcStress );  
489 + };
490 + */
491   #endif

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