| # | Line 72 | Line 72 | RealType RMSD::calculate_rmsd(std::vector<Vector3d> mo | |
|---|---|---|
| 72 | stmp.getSubVector(0,s); | |
| 73 | wtmp.getSubMatrix(0,0,w); | |
| 74 | ||
| 75 | < | int is_reflection = (v.determinant() * w.determinant()) < 0.0; |
| 75 | > | int is_reflection = (v.determinant() * w.determinant()) < RealType(0.0); |
| 76 | if (is_reflection) | |
| 77 | s(2) = -s(2); | |
| 78 | ||
| 79 | RealType rmsd_sq = (E0 - 2.0 * s.sum() )/ (RealType)n_vec; | |
| 80 | < | rmsd_sq = max(rmsd_sq,0.0); |
| 80 | > | rmsd_sq = max(rmsd_sq, RealType(0.0)); |
| 81 | RealType rmsd = sqrt(rmsd_sq); | |
| 82 | return rmsd; | |
| 83 | } | |
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