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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC vs.
Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC

# Line 11 | Line 11 | const int maxIteration = 300;
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 double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
15   const int maxIteration = 300;
16   const double tol = 1.0e-6;
17  
# Line 34 | Line 35 | class Integrator : public BaseIntegrator { (protected)
35    
36    void checkConstraints( void );
37    void rotate( int axes1, int axes2, double angle, double j[3],
38 <               double A[9] );
38 >               double A[3][3] );
39  
40  
41    ForceFields* myFF;
# Line 92 | Line 93 | class NVT : public Integrator{ (public)
93    NVT ( SimInfo *theInfo, ForceFields* the_ff);
94    virtual ~NVT() {}
95  
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  
# Line 103 | Line 103 | class NVT : public Integrator{ (public)
103  
104    virtual int readyCheck();
105  
106 <  // zeta is a propagated degree of freedom.
106 >  // chi is a propagated degree of freedom.
107  
108 <  double zeta;
108 >  double chi;
109  
110 <  // targetTemp must be set.  One of qmass or tauThermostat must be set;
110 >  // targetTemp must be set.  tauThermostat must also be set;
111  
112 –  double qmass;
112    double targetTemp;
113    double tauThermostat;
115 –
116 –  double NkBT;
114    
115 <  short int have_tau_thermostat, have_target_temp, have_qmass;
115 >  short int have_tau_thermostat, have_target_temp;
116  
117   };
118  
119  
120 < class NPT : public Integrator{
120 > class NPTi : public Integrator{
121  
122   public:
123  
124 <  NPT ( SimInfo *theInfo, ForceFields* the_ff);
125 <  virtual ~NPT();
124 >  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
125 >  virtual ~NPTi() {};
126  
127 <  void setQmass(double q) {qmass = q; have_qmass = 1;}
127 >  virtual void integrateStep( int calcPot, int calcStress ){
128 >    calcStress = 1;
129 >    Integrator::integrateStep( calcPot, calcStress );
130 >  }
131 >
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;}
# Line 140 | Line 141 | class NPT : public Integrator{ (protected)
141  
142    virtual int readyCheck();
143  
144 <  Atom** atoms;
144 >  // chi and eta are the propagated degrees of freedom
145  
146 <  // zeta and epsilonDot are the propagated degrees of freedom.
146 >  double chi;
147 >  double eta;
148 >  double NkBT;
149  
150 <  double zeta;
151 <  double epsilonDot;
150 >  // targetTemp, targetPressure, and tauBarostat must be set.  
151 >  // One of qmass or tauThermostat must be set;
152  
153 +  double targetTemp;
154 +  double targetPressure;
155 +  double tauThermostat;
156 +  double tauBarostat;
157 +
158 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
159 +  short int have_target_pressure;
160 +
161 + };
162 +
163 + class NPTf : public Integrator{
164 +
165 + public:
166 +
167 +  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
168 +  virtual ~NPTf() {};
169 +
170 +  virtual void integrateStep( int calcPot, int calcStress ){
171 +    calcStress = 1;
172 +    Integrator::integrateStep( calcPot, calcStress );
173 +  }
174 +
175 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
176 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
177 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
178 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
179 +
180 + protected:
181 +
182 +  virtual void  moveA( void );
183 +  virtual void moveB( void );
184 +
185 +  virtual int readyCheck();
186 +
187 +  // chi and eta are the propagated degrees of freedom
188 +
189 +  double chi;
190 +  double eta[3][3];
191 +  double NkBT;
192 +
193    // targetTemp, targetPressure, and tauBarostat must be set.  
194    // One of qmass or tauThermostat must be set;
195  
153 –  double qmass;
196    double targetTemp;
197    double targetPressure;
198    double tauThermostat;
199    double tauBarostat;
200  
201    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
202 <  short int have_target_pressure, have_qmass;
202 >  short int have_target_pressure;
203  
204   };
205  

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