make PyLammps mass property compatible with per-atom masses.
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@ -192,11 +192,23 @@ class Atom(object):
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@property
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def mass(self):
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"""
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Return the atom mass
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Return the atom mass as a per-atom property.
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This returns either the per-type mass or the per-atom
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mass (AKA 'rmass') depending on what is available with
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preference for the per-atom mass.
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.. versionchanged:: TBD
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Support both per-type and per-atom masses. With
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per-type return "mass[type[i]]" else return "rmass[i]".
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Per-atom mass is preferred if available.
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:type: float
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"""
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return self.get("mass", self.type)
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if self._pylmp.lmp.extract_setting('rmass_flag'):
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return self.get("rmass", self.index)
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else:
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return self.get("mass", self.type)
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@property
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def radius(self):
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