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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 778 by mmeineke, Fri Sep 19 20:00:27 2003 UTC vs.
Revision 781 by tim, Mon Sep 22 23:07:57 2003 UTC

# Line 177 | Line 177 | template<typename T> void Integrator<T>::integrate(voi
177    // initialize the forces before the first step
178  
179    calcForce(1, 1);
180 +
181 +  if (nConstrained){
182 +    preMove();
183 +    constrainA();
184 +    calcForce(1, 1);    
185 +    constrainB();
186 +  }
187    
188    if (info->setTemp){
189      thermalize();

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