From 032397d62426f083a11e7041b421295ff3d4a776 Mon Sep 17 00:00:00 2001 From: Mike Jones Date: Wed, 26 Apr 2023 17:23:35 -0500 Subject: [PATCH 1/2] check all XYZ coords in PDBbuilder --- sidechainnet/structure/PdbBuilder.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sidechainnet/structure/PdbBuilder.py b/sidechainnet/structure/PdbBuilder.py index e2e585a..79ea029 100644 --- a/sidechainnet/structure/PdbBuilder.py +++ b/sidechainnet/structure/PdbBuilder.py @@ -108,7 +108,7 @@ def _get_lines_for_residue(self, residue_lines = [] for atom_name, atom_coord in zip(atom_names, coords): if (atom_name == "PAD" or np.isnan(atom_coord).sum() > 0 or - atom_coord.sum() == 0): + np.all(atom_coord==0): continue residue_lines.append(self._get_line_for_atom(res_name, atom_name, atom_coord)) self.atom_nbr += 1 From 73037d34c9f95d4fcbe1d876301a6c11ee5dab6f Mon Sep 17 00:00:00 2001 From: Mike Jones Date: Thu, 27 Apr 2023 11:31:08 -0500 Subject: [PATCH 2/2] Added spaces around == --- sidechainnet/structure/PdbBuilder.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sidechainnet/structure/PdbBuilder.py b/sidechainnet/structure/PdbBuilder.py index 79ea029..e0dde1b 100644 --- a/sidechainnet/structure/PdbBuilder.py +++ b/sidechainnet/structure/PdbBuilder.py @@ -108,7 +108,7 @@ def _get_lines_for_residue(self, residue_lines = [] for atom_name, atom_coord in zip(atom_names, coords): if (atom_name == "PAD" or np.isnan(atom_coord).sum() > 0 or - np.all(atom_coord==0): + np.all(atom_coord == 0): continue residue_lines.append(self._get_line_for_atom(res_name, atom_name, atom_coord)) self.atom_nbr += 1