Unverified Commit d361f26c authored by Evangelos Voyiatzis's avatar Evangelos Voyiatzis Committed by GitHub
Browse files

removal of a few duplicated lines 

The "Velocities" sections is searched for in the input file twice - the second time being redundant.
parent b16746e4

tools/drude/polarizer.py

+0 −8
Original line number Diff line number Diff line
@@ -439,14 +439,6 @@ class Data(object): 
            bond['note'] = ''.join([s + ' ' for s in tok[4:]]).strip()

            self.bonds.append(bond)



        if 'Velocities' in self.sections:

            for line in self.sections['Velocities']:

                tok = line.split()

                atom = self.idmap[int(tok[0])]

                atom['vx'] = float(tok[1])

                atom['vy'] = float(tok[2])

                atom['vz'] = float(tok[3])





    def depolarize(self, drude):

        """remove Drude particles"""

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