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root/group/trunk/OOPSE/libmdtools/NPTf.cpp
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Comparing trunk/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 847 by mmeineke, Fri Oct 31 18:28:52 2003 UTC vs.
Revision 853 by mmeineke, Thu Nov 6 19:11:38 2003 UTC

# Line 208 | Line 208 | template<typename T> void NPTf<T>::scaleSimBox( void )
208      if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i];
209    }
210  
211 <  if ((bigScale > 1.1) || (smallScale < 0.9)) {
211 >  if ((bigScale > 1.01) || (smallScale < 0.99)) {
212      sprintf( painCave.errMsg,
213 <             "NPTf error: Attempting a Box scaling of more than 10 percent.\n"
213 >             "NPTf error: Attempting a Box scaling of more than 1 percent.\n"
214               " Check your tauBarostat, as it is probably too small!\n\n"
215               " scaleMat = [%lf\t%lf\t%lf]\n"
216               "            [%lf\t%lf\t%lf]\n"
# Line 220 | Line 220 | template<typename T> void NPTf<T>::scaleSimBox( void )
220               scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]);
221      painCave.isFatal = 1;
222      simError();
223 <  } else if (offDiagMax > 0.1) {
223 >  } else if (offDiagMax > 0.01) {
224      sprintf( painCave.errMsg,
225 <             "NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n"
225 >             "NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n"
226               " Check your tauBarostat, as it is probably too small!\n\n"
227               " scaleMat = [%lf\t%lf\t%lf]\n"
228               "            [%lf\t%lf\t%lf]\n"
# Line 283 | Line 283 | template<typename T> double NPTf<T>::getConservedQuant
283    conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
284      barostat_kinetic + barostat_potential;
285  
286 – //   cout.width(8);
287 – //   cout.precision(8);
288 –
289 – //   cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic <<
290 – //       "\t" << thermostat_potential << "\t" << barostat_kinetic <<
291 – //       "\t" << barostat_potential << "\t" << conservedQuantity << endl;
292 –
286    return conservedQuantity;
287  
288   }
# Line 299 | Line 292 | template<typename T> string NPTf<T>::getAdditionalPara
292    const int BUFFERSIZE = 2000; // size of the read buffer
293    char buffer[BUFFERSIZE];
294  
295 <  sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt);
295 >  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
296    parameters += buffer;
297  
298    for(int i = 0; i < 3; i++){
299 <    sprintf(buffer,"\t%lf\t%lf\t%lf;", eta[3*i], eta[3*i+1], eta[3*i+2]);
299 >    sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]);
300      parameters += buffer;
301    }
302  

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