Merge pull request isambard-uob#24 from universvm/master

Change print statements to warnings
wells-wood-research · Feb 28, 2024 · abb2f41 · abb2f41
2 parents 5c04d95 + eb9cdb1
commit abb2f41
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Showing 4 changed files with 9 additions and 9 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "AMPAL"
-version = "1.5.3"
+version = "1.5.4"
 requires-python = ">= 3.8"
 readme = "README.md"
 dependencies = [

diff --git a/setup.py b/setup.py
@@ -13,7 +13,7 @@ def readme():
 
 setup(
     name="AMPAL",
-    version="1.5.3",
+    version="1.5.4",
     description="A simple framework for representing biomolecular structure.",
     long_description=readme(),
     long_description_content_type="text/markdown; charset=UTF-8; variant=GFM",

diff --git a/src/ampal/__init__.py b/src/ampal/__init__.py
@@ -9,4 +9,4 @@
 from .dssp import tag_dssp_data
 
 
-__version__ = "1.5.3"
+__version__ = "1.5.4"
diff --git a/src/ampal/analyse_protein.py b/src/ampal/analyse_protein.py
@@ -265,7 +265,7 @@ def measure_torsion_angles(residues):
                         res2["N"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign psi".format(k))
+                    warnings.warn("{0} atom missing - can't assign psi".format(k))
                     psi = None
                 torsion_angles.append((omega, phi, psi))
             elif i == len(residues) - 1:
@@ -279,7 +279,7 @@ def measure_torsion_angles(residues):
                         res2["CA"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign omega".format(k))
+                    warnings.warn("{0} atom missing - can't assign omega".format(k))
                     omega = None
                 try:
                     phi = dihedral(
@@ -289,7 +289,7 @@ def measure_torsion_angles(residues):
                         res2["C"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign phi".format(k))
+                    warnings.warn("{0} atom missing - can't assign phi".format(k))
                     phi = None
                 psi = None
                 torsion_angles.append((omega, phi, psi))
@@ -305,7 +305,7 @@ def measure_torsion_angles(residues):
                         res2["CA"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign omega".format(k))
+                    warnings.warn("{0} atom missing - can't assign omega".format(k))
                     omega = None
                 try:
                     phi = dihedral(
@@ -315,7 +315,7 @@ def measure_torsion_angles(residues):
                         res2["C"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign phi".format(k))
+                    warnings.warn("{0} atom missing - can't assign phi".format(k))
                     phi = None
                 try:
                     psi = dihedral(
@@ -325,7 +325,7 @@ def measure_torsion_angles(residues):
                         res3["N"]._vector,
                     )
                 except KeyError as k:
-                    print("{0} atom missing - can't assign psi".format(k))
+                    warnings.warn("{0} atom missing - can't assign psi".format(k))
                     psi = None
                 torsion_angles.append((omega, phi, psi))
     return torsion_angles