diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py index 95450b489d597fbf5cfc8838fc7f0bddf808b30f..efbb711952abc2dba716b0ad57d9283dc942901c 100644 --- a/modules/mol/alg/pymod/lddt.py +++ b/modules/mol/alg/pymod/lddt.py @@ -463,11 +463,10 @@ class lDDTScorer: f"{[c.GetName() for c in model.chains]}") # initialize positions with values far in nirvana. If a position is not - # set, it should be far away from any position in model (or at least - # more than max thresh). + # set, it should be far away from any position in model. max_pos = model.bounds.GetMax() - max_coordinate = max(max_pos[0], max_pos[1], max_pos[2]) - max_coordinate += 2 * max(thresholds) + max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2])) + max_coordinate += 42 * max(thresholds) pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate # for each scored residue in model a list of indices describing the @@ -858,7 +857,7 @@ class lDDTScorer: # set, it should be far away from any position in target (or at least # more than inclusion_radius). max_pos = self.target.bounds.GetMax() - max_coordinate = max(max_pos[0], max_pos[1], max_pos[2]) + max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2])) max_coordinate += 2 * self.inclusion_radius pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate