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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 565 by gezelter, Tue Jun 24 22:51:57 2003 UTC vs.
Revision 588 by gezelter, Thu Jul 10 17:10:56 2003 UTC

# Line 11 | Line 11 | const double eConvert = 4.184e-4; // converts kcal/mol
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 116 | Line 117 | class NVT : public Integrator{ (protected)
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 setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
128    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
# Line 139 | Line 140 | class NPT : public Integrator{ (protected)
140  
141    double chi;
142    double eta;
143 +  double NkBT;
144  
145    // targetTemp, targetPressure, and tauBarostat must be set.  
146    // One of qmass or tauThermostat must be set;
# Line 153 | Line 155 | class NPT : public Integrator{ (protected)
155  
156   };
157  
158 + class NPTf : public Integrator{
159 +
160 + public:
161 +
162 +  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
163 +  virtual ~NPTf() {};
164 +
165 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
166 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
167 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
168 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
169 +
170 + protected:
171 +
172 +  virtual void  moveA( void );
173 +  virtual void moveB( void );
174 +
175 +  virtual int readyCheck();
176 +
177 +  // chi and eta are the propagated degrees of freedom
178 +
179 +  double chi;
180 +  double eta[3][3];
181 +  double NkBT;
182 +
183 +  // targetTemp, targetPressure, and tauBarostat must be set.  
184 +  // One of qmass or tauThermostat must be set;
185 +
186 +  double targetTemp;
187 +  double targetPressure;
188 +  double tauThermostat;
189 +  double tauBarostat;
190 +
191 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
192 +  short int have_target_pressure;
193 +
194 + };
195 +
196   #endif

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