Merge pull request #123 from nlesc-nano/fix

BUG: Fix two MD-ASA bugs
nlesc-nano · Mar 15, 2022 · 9d9204a · 9d9204a
2 parents 83bc825 + d7b22fc
commit 9d9204a
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/nanoCAT/asa/md_asa.py b/nanoCAT/asa/md_asa.py
@@ -319,7 +319,7 @@ def _get_neutral_psf(psf: PSFContainer, frag_neutral: Molecule, frag_count: int)
 
 def _md2opt(s: Settings) -> Settings:
     """Convert CP2K MD settings to CP2K geometry optimization settings."""
-    s2 = s.copy()
+    s2 = Settings(s)
     del s2.input.motion.md
     s2.input['global'].run_type = 'geometry_optimization'
 

diff --git a/nanoCAT/ff/ff_anionic.py b/nanoCAT/ff/ff_anionic.py
@@ -68,11 +68,11 @@ def run_ff_anionic(mol: Molecule, anchor: Atom, s: Settings) -> None:
     _cap_h = mol_with_h[-1]
     cap_h = Atom(atnum=_cap_h.atnum,
                  coords=_cap_h.coords,
-                 mol=mol,
-                 settings=mol[1].properties.copy())
+                 mol=mol)
 
+    cap_h.properties = mol[1].properties.copy()
     cap_h.properties.pdb_info.IsHeteroAtom = False
-    cap_h.properties.pdb_info.Name = 'Hxx'
+    cap_h.properties.pdb_info.Name = 'Hxx '
     mol.add_atom(cap_h)
     mol.add_bond(Bond(anchor, cap_h, mol=mol))