Create a dummy residue with a single CA atom

Author: brianjimenez

lightdock/structure/residue.py

@@ -1,6 +1,7 @@
 """Module to package a complex residue representation and operations"""
 
 from lightdock.error.lightdock_errors import ResidueNonStandardError, SideChainError, BackboneError
+from lightdock.structure.atom import Atom
 
 
 backbone = ["N", "CA", "C", "O"]
@@ -114,6 +115,11 @@ def mutate_side_chain(self, rotamer):
         """Moves this residue's side chain using the rotamer angles"""
         pass
 
+    @staticmethod
+    def dummy(x=0., y=0., z=0.):
+        atom = Atom(atom_name='CA', residue_name='DUM', x=x, y=y, z=z)
+        return Residue(residue_name='DUM', residue_number=0, atoms=[atom])
+
     def __str__ (self):
         if len(self.atoms):
             representation = []

lightdock/test/structure/test_residue.py

@@ -64,6 +64,13 @@ def test_backbone_sidechain(self):
         assert 'CB' == residue.sidechain[0].name
         assert 4 == len(residue.backbone)
 
+    def test_dummy_residue(self):
+        dummy = Residue.dummy(1.0, 2.0, 3.0)
+
+        assert 1 == len(dummy.atoms)
+        assert 'CA' == dummy.atoms[0].name
+        assert "  CA   1.000   2.000   3.000" == str(dummy.atoms[0])
+
 
 class TestAminoAcid: