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Support neutral charges in the reaction ensemble #2378

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merged 2 commits into from
Nov 30, 2018
Merged

Support neutral charges in the reaction ensemble #2378

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a611867
Support neutral charges in the reaction ensemble
thepith Nov 20, 2018
4a054f7
Merge branch 'python' of git://github.com/espressomd/espresso into un…
RudolfWeeber Nov 29, 2018
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6 changes: 5 additions & 1 deletion src/python/espressomd/reaction_ensemble.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -226,6 +226,11 @@ cdef class ReactionAlgorithm(object):
"No dictionary for relation between types and default charges provided.")
#check electroneutrality of the provided reaction
if(self._params["check_for_electroneutrality"]):
charges = np.array(list(self._params["default_charges"].values()))
if(np.count_nonzero(charges) == 0):
# all partices have zero charge
# no need to check electroneutrality
return
total_charge_change = 0.0
for i in range(len(self._params["reactant_coefficients"])):
type_here = self._params["reactant_types"][i]
Expand All @@ -235,7 +240,6 @@ cdef class ReactionAlgorithm(object):
type_here = self._params["product_types"][j]
total_charge_change += self._params["product_coefficients"][
j] * self._params["default_charges"][type_here]
charges = np.array(list(self._params["default_charges"].values()))
min_abs_nonzero_charge = np.min(
np.abs(charges[np.nonzero(charges)[0]]))
if abs(total_charge_change) / min_abs_nonzero_charge > 1e-10:
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