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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 837 by tim, Wed Oct 29 00:19:10 2003 UTC vs.
Revision 841 by mmeineke, Wed Oct 29 17:55:28 2003 UTC

# Line 174 | Line 174 | template<typename T> void Integrator<T>::integrate(voi
174  
175    // initialize the forces before the first step
176  
177 +  std::cerr << "Before initial Force calc\n";
178 +
179    calcForce(1, 1);
180  
181    if (nConstrained){
# Line 181 | Line 183 | template<typename T> void Integrator<T>::integrate(voi
183      constrainA();
184      calcForce(1, 1);
185      constrainB();
186 +    std::cerr << "premove done\n";
187    }
188  
189 +
190 +
191    if (info->setTemp){
192      thermalize();
193    }
# Line 240 | Line 245 | template<typename T> void Integrator<T>::integrate(voi
245        }
246      }
247  
248 +    std::cerr << "done with time = " << info->getTime() << "\n";
249 +
250   #ifdef IS_MPI
251      strcpy(checkPointMsg, "successfully took a time step.");
252      MPIcheckPoint();

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