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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 559 by mmeineke, Thu Jun 19 22:02:44 2003 UTC vs.
Revision 560 by gezelter, Fri Jun 20 16:49:33 2003 UTC

# Line 18 | Line 18 | class Integrator : public BaseIntegrator { (protected)
18  
19  
20   protected:
21 –
21    
22    virtual void integrateStep( int calcPot, int calcStress );
23    virtual void preMove( void );
# Line 57 | Line 56 | class Integrator : public BaseIntegrator { (protected)
56    
57    double dt;
58    double dt2;
60 –  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
59  
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 –
64    
65    double* pos;
66    double* vel;
67    double* frc;
68    double* trq;
69    double* Amat;
71 –  
70  
73 –
71    Thermo *tStats;
72    StatWriter*  statOut;
73    DumpWriter*  dumpOut;
# Line 89 | Line 86 | class NVT : public Integrator{
86  
87   class NVT : public Integrator{
88  
89 <  NVT ( SimInfo &theInfo, ForceFields* the_ff ) :
89 > public:
90 >
91 >  NVT ( SimInfo &theInfo, ForceFields* the_ff) :
92      Integrator( theInfo, 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;}
97 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
98 +
99   protected:
100 +
101    virtual moveA( void );
102    virtual moveB( void );
103  
104 +  int readyCheck();
105 +
106 +  Atom** atoms;
107 +
108 +  // zeta is a propagated degree of freedom.
109 +
110 +  double zeta;
111 +
112 +  // targetTemp must be set.  One of qmass or tauThermostat must be set;
113 +
114 +  double qmass;
115 +  double targetTemp;
116 +  double tauThermostat;
117 +
118 +  short int have_tau_thermostat, have_target_temp, have_qmass;
119 +
120   };
121  
102 –  
122  
123 + class NPT : public Integrator{
124  
125 + public:
126 +
127 +  NPT ( SimInfo &theInfo, ForceFields* the_ff) :
128 +    Integrator( theInfo, the_ff );
129 +  virtual ~NPT();
130 +
131 +  void setQmass(double q) {qmass = q; have_qmass = 1;}
132 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
133 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
134 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
135 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
136 +
137 + protected:
138 +
139 +  virtual moveA( void );
140 +  virtual moveB( void );
141 +
142 +  int readyCheck();
143 +
144 +  Atom** atoms;
145 +
146 +  // zeta and epsilonDot are the propagated degrees of freedom.
147 +
148 +  double zeta;
149 +  double epsilonDot;
150 +
151 +  // targetTemp, targetPressure, and tauBarostat must be set.  
152 +  // One of qmass or tauThermostat must be set;
153 +
154 +  double qmass;
155 +  double targetTemp;
156 +  double targetPressure;
157 +  double tauThermostat;
158 +  double tauBarostat;
159 +
160 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
161 +  short int have_target_pressure, have_qmass;
162 +
163 + };
164 +
165   #endif

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