| # | Line 25 | Line 25 | template<typename T> Integrator<T>::Integrator(SimInfo | |
|---|---|---|
| 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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