# | Line 35 | Line 35 | std::vector<double> Atom::getGrad() { | |
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35 | } | |
36 | ||
37 | std::vector<double> Atom::getGrad() { | |
38 | < | vector<double> grad(3); |
38 | > | std::vector<double> grad(3); |
39 | Vector3d force= getFrc(); | |
40 | ||
41 | grad[0] = -force[0]; |
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