Fix two more lgtm.com alerts.

AstraZeneca · Mar 1, 2021 · 7d02fdf · 7d02fdf
1 parent 806c2e1
commit 7d02fdf
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Showing 2 changed files with 5 additions and 6 deletions.
diff --git a/src/kallisto/console.py b/src/kallisto/console.py
@@ -299,7 +299,6 @@ def vdw(config, inp: str, out: click.File, chrg: int, vdwtype: str, angstrom: bo
     else:
         scale = 1.0
 
-    vdw = np.zeros(shape=(nat,), dtype=np.float64)
     vdw = molecule.get_vdw(chrg, vdwtype, scale)
     for i in range(nat):
         verbosePrinter(config.verbose, vdw[i], out)

diff --git a/src/kallisto/rmsd.py b/src/kallisto/rmsd.py
@@ -399,13 +399,13 @@ def exchangeSubstructure(
                 # reference shift
                 refShift = getRodriguezRotation(partner, origin, partner, theta)
                 shift = outxyz[0, :] - refShift
-                for i in range(newnat):
-                    outxyz2[i, :] = getRodriguezRotation(
-                        outxyz[i, :], origin, partner, theta,
+                for j in range(newnat):
+                    outxyz2[j, :] = getRodriguezRotation(
+                        outxyz[j, :], origin, partner, theta,
                     )
-                    outxyz2[i, :] += shift
+                    outxyz2[j, :] += shift
 
-                    atom = Atom(symbol=newat[i], position=outxyz2[i, :])
+                    atom = Atom(symbol=newat[j], position=outxyz2[j, :])
                     atoms.append(atom)
             else:
                 for j in range(newnat):