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Comparing branches/new-templateless/OOPSE/libmdtools/NPT.cpp (file contents):
Revision 851 by mmeineke, Wed Nov 5 19:18:17 2003 UTC vs.
Revision 852 by mmeineke, Thu Nov 6 18:20:47 2003 UTC

# Line 81 | Line 81 | void NPT::moveA() {
81    double COM[3];
82  
83    instaTemp = tStats->getTemperature();
84 +
85    tStats->getPressureTensor( press );
86    instaPress = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0;
87 +
88    instaVol = tStats->getVolume();
89  
90    tStats->getCOM(COM);
# Line 209 | Line 211 | void NPT::moveB( void ){
211  
212      atoms[0]->getVel(vel);
213  
212 – //    std::cerr << "vel atom0 = "
213 – //            << vel[0] << ", " << vel[1] << ", " << vel[2] << "\n";
214 –    
214      instaTemp = tStats->getTemperature();
215      
217 –    std::cerr << "instaTemp MoveB = " << instaTemp << "\n";
218 –    
216      instaPress = tStats->getPressure();
217  
218      // evolve chi another half step using the temperature at t + dt/2
# Line 239 | Line 236 | void NPT::moveB( void ){
236        for (j=0; j < 3; j++)
237          vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - sc[j]);
238  
242 – //       std::cerr << " vel of " << i << " => "
243 – //              << vel[0] << ", " << vel[1] << ", " << vel[2] << "\n";
244 –
245 –      double delVel = 0.0;
246 –      for(j=0;j<3;j++)
247 –        delVel += pow( (qVel[j] - vel[j]), 2 );
248 –      
249 –      delVel = sqrt(delVel);
250 –      
251 –      std::cerr << "delVel[" << i << "] = " << delVel << "\n";
252 –
239        atoms[i]->setVel( vel );
240  
241        if( atoms[i]->isDirectional() ){
# Line 288 | Line 274 | void NPT::evolveChiA() {
274  
275   void NPT::evolveChiA() {
276  
291 –  std::cerr << "\n"
292 –            << "evolveChiA before:\n"
293 –            << "chi = " << chi << "\n"
294 –            << "oldChi = " << oldChi << "\n"
295 –            << "\n"
296 –            << "instaTemp = " << instaTemp << "\n"
297 –            << "targetTemp = " << targetTemp << "\n"
298 –            << "dt2 = " << dt2 << "\n"
299 –            << "tt2 = " << tt2 << "\n";
300 –
277    chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2;
278    oldChi = chi;
303 –
304 –  std::cerr << "\n"
305 –            << "evolveChiA after:\n"
306 –            << "chi = " << chi << "\n"
307 –            << "oldChi = " << oldChi << "\n"
308 –            << "\n"
309 –            << "instaTemp = " << instaTemp << "\n"
310 –            << "targetTemp = " << targetTemp << "\n"
311 –            << "dt2 = " << dt2 << "\n"
312 –            << "tt2 = " << tt2 << "\n";
313 –
279   }
280  
281   void NPT::evolveChiB() {
282  
318 –  std::cerr << "\n"
319 –            << "evolveChiB before:\n"
320 –            << "chi = " << chi << "\n"
321 –            << "oldChi = " << oldChi << "\n"
322 –            << "\n"
323 –            << "instaTemp = " << instaTemp << "\n"
324 –            << "targetTemp = " << targetTemp << "\n"
325 –            << "dt2 = " << dt2 << "\n"
326 –            << "tt2 = " << tt2 << "\n";
327 –
283    prevChi = chi;
284    chi = oldChi + dt2 * ( instaTemp / targetTemp - 1.0) / tt2;
330 –
331 –  std::cerr << "\n"
332 –            << "evolveChiB after:\n"
333 –            << "chi = " << chi << "\n"
334 –            << "oldChi = " << oldChi << "\n"
335 –            << "\n"
336 –            << "instaTemp = " << instaTemp << "\n"
337 –            << "targetTemp = " << targetTemp << "\n"
338 –            << "dt2 = " << dt2 << "\n"
339 –            << "tt2 = " << tt2 << "\n";
285   }
286  
287   bool NPT::chiConverged() {

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