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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 560 by gezelter, Fri Jun 20 16:49:33 2003 UTC vs.
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC

# Line 9 | Line 9
9   #include "Thermo.hpp"
10   #include "ReadWrite.hpp"
11  
12 + const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
13 + const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
14 + const int maxIteration = 300;
15 + const double tol = 1.0e-6;
16 +
17   class Integrator : public BaseIntegrator {
18  
19   public:
20 <  Integrator( SimInfo &theInfo, ForceFields* the_ff );
20 >  Integrator( SimInfo *theInfo, ForceFields* the_ff );
21    virtual ~Integrator();
22    void integrate( void );
23  
# Line 29 | Line 34 | class Integrator : public BaseIntegrator { (protected)
34    
35    void checkConstraints( void );
36    void rotate( int axes1, int axes2, double angle, double j[3],
37 <               double A[3][3] );
37 >               double A[9] );
38  
39  
40    ForceFields* myFF;
# Line 50 | Line 55 | class Integrator : public BaseIntegrator { (protected)
55    
56    int* moving; // tells whether we are moving atom i
57    int* moved;  // tells whether we have moved atom i
58 <  double* prePos; // pre constrained positions
58 >  double* oldPos; // pre constrained positions
59  
60    short isFirst; /*boolean for the first time integrate is called */
61    
62    double dt;
63    double dt2;
64  
60 –  const double kB = 8.31451e-7;     // boltzmann constant in amu*Ang^2*fs^-2/K
61 –  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
62 –  const int maxIteration = 300;
63 –  const double tol = 1.0e-6;
64 –  
65    double* pos;
66    double* vel;
67    double* frc;
# Line 76 | Line 76 | class NVE : public Integrator{
76  
77   class NVE : public Integrator{
78  
79 <  NVE ( void ):
79 > public:
80 >  NVE ( SimInfo *theInfo, ForceFields* the_ff ):
81      Integrator( theInfo, the_ff ){}
82    virtual ~NVE(){}
83  
# Line 88 | Line 89 | class NVT : public Integrator{ (public)
89  
90   public:
91  
92 <  NVT ( SimInfo &theInfo, ForceFields* the_ff) :
93 <    Integrator( theInfo, the_ff );
93 <  virtual ~NVT();
92 >  NVT ( SimInfo *theInfo, ForceFields* the_ff);
93 >  virtual ~NVT() {}
94  
95    void setQmass(double q) {qmass = q; have_qmass = 1;}
96    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
# Line 98 | Line 98 | class NVT : public Integrator{ (public)
98  
99   protected:
100  
101 <  virtual moveA( void );
102 <  virtual moveB( void );
101 >  virtual void moveA( void );
102 >  virtual void moveB( void );
103  
104 <  int readyCheck();
104 >  virtual int readyCheck();
105  
106 –  Atom** atoms;
107 –
106    // zeta is a propagated degree of freedom.
107  
108    double zeta;
# Line 115 | Line 113 | class NVT : public Integrator{ (public)
113    double targetTemp;
114    double tauThermostat;
115  
116 +  double NkBT;
117 +  
118    short int have_tau_thermostat, have_target_temp, have_qmass;
119  
120   };
# Line 124 | Line 124 | class NPT : public Integrator{ (public)
124  
125   public:
126  
127 <  NPT ( SimInfo &theInfo, ForceFields* the_ff) :
128 <    Integrator( theInfo, the_ff );
127 >  NPT ( SimInfo *theInfo, ForceFields* the_ff);
128    virtual ~NPT();
129  
130    void setQmass(double q) {qmass = q; have_qmass = 1;}
# Line 136 | Line 135 | class NPT : public Integrator{ (public)
135  
136   protected:
137  
138 <  virtual moveA( void );
139 <  virtual moveB( void );
138 >  virtual void  moveA( void );
139 >  virtual void moveB( void );
140  
141 <  int readyCheck();
141 >  virtual int readyCheck();
142  
143    Atom** atoms;
144  

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