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Fix typos and Sphinx/Doxygen issues
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jngrad committed Aug 30, 2019
1 parent 8fb8097 commit 6e15c45
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Showing 3 changed files with 18 additions and 19 deletions.
2 changes: 1 addition & 1 deletion src/core/reaction_ensemble.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ double average_list_of_allowed_entries(const std::vector<T> &vector) {
}

/**
* Checks whether a number is in a std:vector of numbers.
* Checks whether a number is in a std::vector of numbers.
*/
template <typename T> bool is_in_list(T value, const std::vector<T> &list) {
for (int i = 0; i < list.size(); i++) {
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3 changes: 1 addition & 2 deletions src/core/reaction_ensemble.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -224,8 +224,7 @@ class ReactionAlgorithm {
get_random_position_in_box_enhanced_proposal_of_small_radii();
};

////////////////////////////////////////////////////////////////actual
/// declaration of specific reaction algorithms
///////////////////////////// actual declaration of specific reaction algorithms

/** Reaction ensemble method according to smith94x.
* Works for the reaction ensemble at constant volume and temperature. For the
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32 changes: 16 additions & 16 deletions src/python/espressomd/reaction_ensemble.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,7 @@ cdef class ReactionAlgorithm:
be inserted. This is useful to avoid integrator failures if particles
are too close and there is a diverging repulsive interaction, or to
prevent two oppositely charged particles from being placed on top of
each other. The Boltzmann factor :math:`\exp(-\\beta E)` gives these
each other. The Boltzmann factor :math:`\\exp(-\\beta E)` gives these
configurations a small contribution to the partition function,
therefore they can be neglected.
"""
Expand Down Expand Up @@ -157,21 +157,21 @@ cdef class ReactionAlgorithm:
Parameters
----------
gamma : :obj:`float`
Equilibrium constant of the reaction, :math:`\gamma` (see the User
Equilibrium constant of the reaction, :math:`\\gamma` (see the User
guide, section 6.6 for the definition and further details).
reactant_types : list of :obj:`int`
List of particle types of reactants in the reaction.
reactant_coefficients : list
reactant_coefficients : list of :obj:`int`
List of stoichiometric coefficients of the reactants in the same
order as the list of their types.
product_types : list
product_types : list of :obj:`int`
List of particle types of products in the reaction.
product_coefficients : list
product_coefficients : list of :obj:`int`
List of stoichiometric coefficients of products of the reaction in
the same order as the list of their types
default_charges : dictionary
A dictionary of default charges for types that occur in the provided reaction.
check_for_electroneutrality : Boolean
check_for_electroneutrality : :obj:`bool`
Check for electroneutrality of the given reaction if True.
"""
Expand Down Expand Up @@ -356,7 +356,7 @@ cdef class ReactionEnsemble(ReactionAlgorithm):
if k in self._valid_keys():
self._params[k] = kwargs[k]
else:
raise KeyError("%s is not a vaild key" % k)
raise KeyError("%s is not a valid key" % k)

self._set_params_in_es_core()

Expand All @@ -379,7 +379,7 @@ cdef class ConstantpHEnsemble(ReactionAlgorithm):
if k in self._valid_keys():
self._params[k] = kwargs[k]
else:
raise KeyError("%s is not a vaild key" % k)
raise KeyError("%s is not a valid key" % k)

self._set_params_in_es_core()

Expand Down Expand Up @@ -425,7 +425,7 @@ cdef class WangLandauReactionEnsemble(ReactionAlgorithm):
if k in self._valid_keys():
self._params[k] = kwargs[k]
else:
raise KeyError("%s is not a vaild key" % k)
raise KeyError("%s is not a valid key" % k)

self.WLRptr.reset(new CWangLandauReactionEnsemble(int(self._params["seed"])))
self.RE = <CReactionAlgorithm * > self.WLRptr.get()
Expand All @@ -435,8 +435,8 @@ cdef class WangLandauReactionEnsemble(ReactionAlgorithm):
def reaction(self, reaction_steps=1):
"""
Performs reaction_steps reactions. Sets the number of reaction steps
which are performed at once. Do not use too many reaction steps steps
consecutively without having conformation changing steps in between
which are performed at once. Do not use too many reaction steps
consecutively without having conformation-changing steps in-between
(especially important for the Wang-Landau reaction ensemble). Providing
a number for the parameter reaction steps reduces the need for the
interpreter to be called between consecutive reactions.
Expand All @@ -461,7 +461,7 @@ cdef class WangLandauReactionEnsemble(ReactionAlgorithm):
Minimum value of the collective variable.
max : :obj:`float`
Maximum value of the collective variable.
corresponding_acid_types : list
corresponding_acid_types : list of :obj:`int`
List of the types of the version of the species.
"""
Expand Down Expand Up @@ -547,7 +547,7 @@ cdef class WangLandauReactionEnsemble(ReactionAlgorithm):
----------
final_wang_landau_parameter : :obj:`float`
Sets the final Wang-Landau parameter, which is the Wang-Landau
parameter after which the simulation should stop.).
parameter after which the simulation should stop.
full_path_to_output_filename : :obj:`str`
Sets the path to the output file of the Wang-Landau algorithm which
contains the Wang-Landau potential
Expand Down Expand Up @@ -598,9 +598,9 @@ cdef class WangLandauReactionEnsemble(ReactionAlgorithm):
Records the minimum and maximum potential energy as a function of the
degree of association in a preliminary Wang-Landau reaction ensemble
simulation where the acceptance probability includes the factor
:math:`\exp(-\\beta \\Delta E_{pot})`. The minimal and maximal
:math:`\\exp(-\\beta \\Delta E_{pot})`. The minimal and maximal
potential energies which occur in the system are needed for the energy
reweighting simulations where the factor :math:`\exp(-\\beta \\Delta E_{pot})`
reweighting simulations where the factor :math:`\\exp(-\\beta \\Delta E_{pot})`
is not included in the acceptance probability in
order to avoid choosing the wrong potential energy boundaries.
Expand Down Expand Up @@ -689,7 +689,7 @@ cdef class WidomInsertion(ReactionAlgorithm):
if k in self._valid_keys():
self._params[k] = kwargs[k]
else:
raise KeyError("%s is not a vaild key" % k)
raise KeyError("%s is not a valid key" % k)

self._set_params_in_es_core()

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