[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Integrator.hpp

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC

+#ifndef _INTEGRATOR_H_
+#define _INTEGRATOR_H_
-+
+#include <string>
-+
+#include <vector>
+#include "Atom.hpp"
+#include "Molecule.hpp"
+#include "SRI.hpp"
+#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
+  virtual void constrainA( void );
+  virtual void constrainB( void );
+  virtual int  readyCheck( void ) { return 1; }
-+
-+
+  virtual void calcForce( int calcPot, int calcStress );
-+
+  virtual void thermalize();
+  void checkConstraints( void );
+  void rotate( int axes1, int axes2, double angle, double j[3],
+               double A[3][3] );
-<
-<
->
+  ForceFields* myFF;
+  SimInfo *info; // all the info we'll ever need
+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
+  short int have_target_pressure;
-+
-+
+};
-+
-+
+template<typename T> class ZConstraint : public T {
-+
-+
+  public:
-+
+  class ForceSubstractionPolicy{
-+
+    public:
-+
+      ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
-+
-+
+                virtual void update() = 0;
-+
+      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
-+
+      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
-+
+           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
-+
+                virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
-+
-+
+         protected:
-+
+           ZConstraint<T>* zconsIntegrator;;
-+
+  };
-+
-+
+  class PolicyByNumber : ForceSubstractionPolicy{
-+
+    public:
-+
+                PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}
-+
+                virtual void update();
-+
+      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
-+
+      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
-+
+           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
-+
+                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
-+
-+
+    private:
-+
+                int totNumOfMovingAtoms;
-+
+  };
-+
-+
+  class PolicyByMass :ForceSubstractionPolicy{
-+
+    public:
-+
+      PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}
-+
-+
+                virtual void update();
-+
+      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
-+
+      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
-+
+           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
-+
+                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
-+
-+
+         private:
-+
+           double totMassOfMovingAtoms;
-+
+  };
-+
-+
+public:
-+
-+
+  ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
-+
+  ~ZConstraint();
-+
-+
+  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;}
-+
-+
+  virtual void integrate();
-+
-+
+#ifdef IS_MPI
-+
+  virtual void update(); //which is called to indicate the molecules' migration
-+
+#endif
-+
-+
+protected:
-+
-+
+  enum ZConsState {zcsMoving, zcsFixed};
-+
-+
-+
-+
+  virtual void calcForce( int calcPot, int calcStress );
-+
+  virtual void thermalize(void);
-+
-+
+  void zeroOutVel();
-+
+  void doZconstraintForce();
-+
+  void doHarmonic();
-+
+  bool checkZConsState();
-+
-+
+  bool haveFixedZMols();
-+
+  bool haveMovingZMols();
-+
-+
+  double calcZSys();
-+
-+
+  int isZConstraintMol(Molecule* mol);
-+
-+
-+
+  double zconsTime;
-+
+  double zconsTol;
-+
+  double zForceConst;
-+
-+
+  vector<Molecule*> zconsMols;
-+
+  vector<double> massOfZConsMols;
-+
+  vector<double> kz;
-+
+  vector<ZConsState> states;
-+
+  vector<double> zPos;
-+
-+
-+
+  vector<Molecule*> unconsMols;
-+
+  vector<double> massOfUnconsMols;
-+
+  double totalMassOfUncons;
-+
-+
+  vector<ZConsParaItem>* parameters;
-+
-+
+  vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
-+
-+
+  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
-+
+  double* fz;
-+
+  double* curZPos;
-+
-+
+  int totNumOfUnconsAtoms;
-+
-+
+  int whichDirection;                           //constraint direction
-+
-+
+private:
-+
-+
+  string zconsOutput;
-+
+  ZConsWriter* fzOut;
-+
-+
+  double curZconsTime;
-+
-+
+  double calcMovingMolsCOMVel();
-+
+  double calcSysCOMVel();
-+
+  double calcTotalForce();
-+
-+
+  ForceSubstractionPolicy* forcePolicy;
-+
+  friend class ForceSubstractionPolicy;
-+
+};
+#endif

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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents): Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs. Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC