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root/group/trunk/OOPSE/libmdtools/ExtendedSystem.cpp
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Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC vs.
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC

# Line 47 | Line 47 | void ExtendedSystem::NoseHooverNVT( double dt, double
47      
48      zetaScale = zeta * dt;
49      
50 <    std::cerr << "zetaScale = " << zetaScale << "\n";
50 >    //std::cerr << "zetaScale = " << zetaScale << "\n";
51      
52      // perform thermostat scaling on linear velocities and angular momentum
53      for(i = 0; i < entry_plug->n_atoms; i++){
# Line 84 | Line 84 | void ExtendedSystem::NoseHooverAndersonNPT( double dt,
84  
85   void ExtendedSystem::NoseHooverAndersonNPT( double dt,
86                                              double ke,
87 <                                            double p_int ) {
87 >                                            double p_tensor[9] ) {
88  
89    // Basic barostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
90    // Hoover, Phys.Rev.A, 1986, Vol.34 (3) 2499-2500
# Line 106 | Line 106 | void ExtendedSystem::NoseHooverAndersonNPT( double dt,
106      atoms = entry_plug->atoms;
107      
108      p_ext = targetPressure * p_units;
109 <    p_mol = p_int * p_units;
110 <    
109 >    p_mol = (p_tensor[0] + p_tensor[4] + p_tensor[8])/3.0;
110 >  
111      entry_plug->getBox(oldBox);
112      volume = oldBox[0]*oldBox[1]*oldBox[2];
113      
114      ke_temp = ke * e_convert;
115      NkBT = (double)entry_plug->ndf * kB * targetTemp;
116      
117 <    // propogate the strain rate
117 >    // propagate the strain rate
118      
119      epsilonDot +=  dt * ((p_mol - p_ext) * volume /
120                           (tauBarostat*tauBarostat * kB * targetTemp) );
121      
122      // determine the change in cell volume
123      scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0));
124 +    //std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n";
125      
126      newBox[0] = oldBox[0] * scale;
127      newBox[1] = oldBox[1] * scale;
# Line 140 | Line 141 | void ExtendedSystem::NoseHooverAndersonNPT( double dt,
141      zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass );
142      zetaScale = zeta * dt;
143      
144 <    std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale <<  "\n";
144 >    //std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale <<  "\n";
145      
146    // apply barostating and thermostating to velocities and angular momenta
147      for(i = 0; i < entry_plug->n_atoms; i++){
# Line 251 | Line 252 | short int ExtendedSystem::NVTready() {
252      }
253    }
254  
255 <  return 0;
255 >  return 1;
256   }
257  
258   short int ExtendedSystem::NPTready() {
# Line 299 | Line 300 | short int ExtendedSystem::NPTready() {
300        simError();
301      }  
302    }
303 <  return 0;
303 >  return 1;
304   }
305    

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