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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1091 by tim, Tue Mar 16 19:22:56 2004 UTC vs.
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC

# Line 418 | Line 418 | template<typename T> class ZConstraint : public T { (p
418  
419    void zeroOutVel();
420    void doZconstraintForce();
421 <  void doHarmonic();
421 >  void doHarmonic(vector<double>& resPos);
422    bool checkZConsState();
423  
424    bool haveFixedZMols();
# Line 449 | Line 449 | template<typename T> class ZConstraint : public T { (p
449  
450    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
451  
452 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
453 <  double* fz;
454 <  double* curZPos;
452 >  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
453 >  vector<double> fz;
454 >  vector<double> curZPos;
455  
456 +  bool usingSMD;
457 +  vector<double> cantPos;
458 +  vector<double> cantVel;
459 +
460    double zconsFixTime;  
461    double zconsGap;
462    bool hasZConsGap;
# Line 471 | Line 475 | template<typename T> class ZConstraint : public T { (p
475    double calcSysCOMVel();
476    double calcTotalForce();
477    void updateZPos();
478 <
478 >  void updateCantPos();
479 >  
480    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
481    friend class ForceSubtractionPolicy;
482  

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