Fix anglescan when the two molecules are different #458
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mlund
commented
Oct 29, 2024
| @@ -119,7 +124,7 @@ void AngularScan::operator()(Space& spc, Energy::Hamiltonian& hamiltonian) | |||
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| #pragma omp parallel for | |||
| for (const auto& q1 : angles.quaternions_1) { | |||
| auto particles1 = molecules.second.getRotatedReference(spc.groups, q1); | |||
| auto particles1 = molecules.first.getRotatedReference(spc.groups, q1); | |||
mlund
changed the title
IVinterbladh
approved these changes
Oct 31, 2024
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Anglescan would wrongly assume that both molecules are the same. @IVinterbladh could you verify that the bug is fixed?