# | Line 68 | Line 68 | template<typename T> void Integrator<T>::checkConstrai | |
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68 | ||
69 | SRI** theArray; | |
70 | for (int i = 0; i < nMols; i++){ | |
71 | < | theArray = (SRI * *) molecules[i].getMyBonds(); |
71 | > | |
72 | > | theArray = (SRI * *) molecules[i].getMyBonds(); |
73 | for (int j = 0; j < molecules[i].getNBonds(); j++){ | |
74 | constrained = theArray[j]->is_constrained(); | |
75 | ||
# | Line 114 | Line 115 | template<typename T> void Integrator<T>::checkConstrai | |
115 | } | |
116 | } | |
117 | ||
118 | + | |
119 | if (nConstrained > 0){ | |
120 | isConstrained = 1; | |
121 | ||
# | Line 180 | Line 182 | template<typename T> void Integrator<T>::integrate(voi | |
182 | ||
183 | calcForce(1, 1); | |
184 | ||
185 | + | //temp test |
186 | + | tStats->getPotential(); |
187 | + | |
188 | if (nConstrained){ | |
189 | preMove(); | |
190 | constrainA(); |
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