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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 576 by gezelter, Tue Jul 8 21:10:16 2003 UTC vs.
Revision 594 by mmeineke, Fri Jul 11 22:34:48 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 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 123 | Line 124 | class NPTi : public Integrator{ (public)
124    NPTi ( SimInfo *theInfo, ForceFields* the_ff);
125    virtual ~NPTi() {};
126  
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 161 | Line 167 | class NPTf : public Integrator{ (public)
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;}
# Line 176 | Line 187 | class NPTf : public Integrator{ (public)
187    // chi and eta are the propagated degrees of freedom
188  
189    double chi;
190 <  double eta[9];
190 >  double eta[3][3];
191    double NkBT;
192  
193    // targetTemp, targetPressure, and tauBarostat must be set.  

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