ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Integrator.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 562 by gezelter, Fri Jun 20 20:50:17 2003 UTC vs.
Revision 586 by mmeineke, Wed Jul 9 22:14:06 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 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  
130 –  void setQmass(double q) {qmass = q; have_qmass = 1;}
127    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
128    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
129    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
# Line 140 | Line 136 | class NPT : public Integrator{ (protected)
136  
137    virtual int readyCheck();
138  
139 <  // zeta and epsilonDot are the propagated degrees of freedom.
139 >  // chi and eta are the propagated degrees of freedom
140  
141 <  double zeta;
142 <  double epsilonDot;
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;
147  
151 –  double qmass;
148    double targetTemp;
149    double targetPressure;
150    double tauThermostat;
151    double tauBarostat;
152  
153    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
154 <  short int have_target_pressure, have_qmass;
154 >  short int have_target_pressure;
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[9];
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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines