--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/22 19:54:52	645
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/31 15:35:07	658
@@ -1,6 +1,8 @@
 #ifndef _INTEGRATOR_H_
 #define _INTEGRATOR_H_
 
+#include <string>
+#include <vector>
 #include "Atom.hpp"
 #include "Molecule.hpp"
 #include "SRI.hpp"
@@ -9,7 +11,9 @@
 #include "ForceFields.hpp"
 #include "Thermo.hpp"
 #include "ReadWrite.hpp"
+#include "ZConsWriter.hpp"
 
+using namespace std;
 const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
 const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
 const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
@@ -292,4 +296,55 @@ template<typename T> class NPTfm : public T{ (protecte
 
 };
 
+template<typename T> class ZConstraint : public T {
+
+public:
+
+  ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
+  ~ZConstraint();
+
+  virtual void integrateStep( int calcPot, int calcStress );
+  
+  
+  void setZConsTime(double time)                  {this->zconsTime = time;}
+  void getZConsTime()                             {return zconsTime;}
+  
+  void setIndexOfAllZConsMols(vector<int> index)  {indexOfAllZConsMols = index;}
+  void getIndexOfAllZConsMols()                   {return indexOfAllZConsMols;}
+  
+  void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
+  string getZConsOutput()                         {return zconsOutput;}
+
+#ifdef IS_MPI
+  virtual void update(); //which is called to indicate the molecules' migration
 #endif
+
+protected:
+
+  double zconsTime;
+  
+  void resetZ(void);
+  
+  vector<Molecule*> zconsMols;
+  vector<double> massOfZConsMols;
+  
+  vector<Molecule*> unconsMols;
+  vector<double> massOfUnconsMols;
+  double totalMassOfUncons;
+
+  vector<double> allRefZ;    
+  vector<double> refZ;
+  
+  vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
+  int* indexOfZConsMols;               //index of local Z-Constraint Molecules
+    
+  double* fz;
+  
+private:
+
+  int isZConstraintMol(Molecule* mol);
+  string zconsOutput;
+  ZConsWriter* fzOut;
+};
+
+#endif