# | Line 25 | Line 25 | template<typename T> Integrator<T>::Integrator(SimInfo | |
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25 | if (info->the_integrator != NULL){ | |
26 | delete info->the_integrator; | |
27 | } | |
28 | < | info->the_integrator = this; |
29 | < | |
28 | > | |
29 | nAtoms = info->n_atoms; | |
30 | ||
31 | // check for constraints | |
# | Line 177 | Line 176 | template<typename T> void Integrator<T>::integrate(voi | |
176 | // initialize the forces before the first step | |
177 | ||
178 | calcForce(1, 1); | |
179 | + | |
180 | + | if (nConstrained){ |
181 | + | preMove(); |
182 | + | constrainA(); |
183 | + | calcForce(1, 1); |
184 | + | constrainB(); |
185 | + | } |
186 | ||
187 | if (info->setTemp){ | |
188 | thermalize(); |
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