Commit 8751850e authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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a few formatting fixes for pair style python

parent 0f883489
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+3 −3
Original line number Diff line number Diff line
@@ -107,15 +107,15 @@ class LJCutMelt(LAMMPSPairPotential):
        # set coeffs: 48*eps*sig**12, 24*eps*sig**6,
        #              4*eps*sig**12,  4*eps*sig**6
        self.units = 'lj'
        self.coeff = {'lj'  : {'lj'  : (48.0,24.0,4.0,4.0)}}
        self.coeff = \{'lj'  : \{'lj'  : (48.0,24.0,4.0,4.0)\}\}
:pre

The class also has to provide two methods for the computation of the
potential energy and forces, which have be named {compute_force},
and {compute_energy}, which both take 3 numerical arguments:

  rsq   = the square of the distance between a pair of atoms (float) :li
  itype = the (numerical) type of the first atom :li
  rsq   = the square of the distance between a pair of atoms (float) :l
  itype = the (numerical) type of the first atom :l
  jtype = the (numerical) type of the second atom :ul

This functions need to compute the force and the energy, respectively,