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Fix output of ATOM section.
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Signed-off-by: Timothy Click <tclick@alumni.ou.edu>
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tclick committed Jul 8, 2019
1 parent b046577 commit 78f507a
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/fluctmatch/topology/RTF.py
Original file line number Diff line number Diff line change
Expand Up @@ -116,7 +116,7 @@ def _write_residues(self, residue):
key = "ATOM"
atoms = residue.atoms
lines = ((atoms.names, atoms.types, atoms.charges)
if not np.issubdtype(atoms.types.dtype, np.signedinteger) else
if np.issubdtype(atoms.types.dtype, np.signedinteger) else
(atoms.names, atoms.names, atoms.charges))
lines = pd.concat([pd.Series(_) for _ in lines], axis=1)
np.savetxt(self.rtffile, lines, fmt=native_str(self.fmt[key]))
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