--- trunk/OOPSE/libmdtools/Integrator.hpp 2003/09/25 21:17:16 788 +++ trunk/OOPSE/libmdtools/Integrator.hpp 2003/09/29 21:16:11 790 @@ -447,10 +447,21 @@ template class ZConstraint : public T { (p #ifdef IS_MPI virtual void update(); //which is called to indicate the molecules' migration #endif + + enum ZConsState {zcsMoving, zcsFixed}; + vector zconsMols; //z-constraint molecules array + vector states; //state of z-constraint molecules + + + + int totNumOfUnconsAtoms; //total number of uncontraint atoms + double totalMassOfUncons; //total mas of unconstraint molecules + + protected: - enum ZConsState {zcsMoving, zcsFixed}; + virtual void calcForce( int calcPot, int calcStress ); virtual void thermalize(void); @@ -473,17 +484,17 @@ template class ZConstraint : public T { (p double zForceConst; //base force constant term //which is estimate by OOPSE - vector zconsMols; //z-constraint molecules array + vector massOfZConsMols; //mass of z-constraint molecule vector kz; //force constant array - vector states; //state of z-constraint molecules + vector zPos; // vector unconsMols; //unconstraint molecules array vector massOfUnconsMols; //mass array of unconstraint molecules - double totalMassOfUncons; //total mas of unconstraint molecules + vector* parameters; // vector indexOfAllZConsMols; //index of All Z-Constraint Molecuels @@ -492,8 +503,8 @@ template class ZConstraint : public T { (p double* fz; double* curZPos; - int totNumOfUnconsAtoms; //total number of uncontraint atoms + int whichDirection; //constraint direction private: