BioSANS2020.propagation.deterministic.ode_int¶

Functions¶

BioSANS2020.propagation.deterministic.ode_int.ode_model(zlist, tvar, sp_comp, ks_dict, r_dict, p_dict, stch_var, molar=False)¶

This function returns dx/dt where x are the components or species and t is time.

Args:

zlist (list): list of components or species amounts tvar (list): time stamp of trajectories i.e. [0, 0.1, 0.2, …] sp_comp (dict): dictionary of appearance or position of species

or component in the reaction tag of BioSANS topology file.

For example;

#REACTIONS A => B, -kf1 # negative means to be estimated B => C, kf2

The value of sp_comp is

sp_comp = {‘A’: {0}, ‘B’: {0, 1}, ‘C’: {1}}

A appears in first reaction with index 0 B appears in first and second reaction with index 0, 1 C appears in second reaction with index 1

ks_dict (dict): dictionary of rate constant that appear in each

reactions.

For example;

#REACTIONS A => B , 0.3 # first reaction B <=> C, 0.1, 0.2 # second reaction

The value of ks_dict is

ks_dict = {

0 : [0.3], # first reaction 1 : [0.1, 0.2] # second reaction

}

r_dict (dict): dictionary of reactant stoichiometry. For example

r_dict = {

0: {‘A’: 1}, # first reaction, coefficient of A is 1 1: {‘B’: 1} # second reaction, coefficient of B is 1

}

p_dict (dict): dictionary of product stoichiometry. For example

p_dict = {

0: {‘B’: 1}, # first reaction, coefficient of B is 1 1: {‘C’: 1} # second reaction, coefficient of C is 1

}

stch_var (np.ndarray): stoichiometric matrix molar : True if conc. is in molar else False

Returns:

np.ndarray: dx/dt where x are the components and t is time

BioSANS2020.propagation.deterministic.ode_int.ode_int(conc, tvar, sp_comp, ks_dict, r_dict, p_dict, stch_var, molar=False, rfile='')¶

This function returns the inetegration result of odeint

Args:

conc (dict): dictionary of initial concentration.

For example;

{‘A’: 100.0, ‘B’: -1.0, ‘C’: 0.0} negative means unknown or for estimation

tvar (list): time stamp of trajectories i.e. [0, 0.1, 0.2, …] sp_comp (dict): dictionary of appearance or position of species

or component in the reaction tag of BioSANS topology file.

For example;

#REACTIONS A => B, -kf1 # negative means to be estimated B => C, kf2

The value of sp_comp is

sp_comp = {‘A’: {0}, ‘B’: {0, 1}, ‘C’: {1}}

A appears in first reaction with index 0 B appears in first and second reaction with index 0, 1 C appears in second reaction with index 1

ks_dict (dict): dictionary of rate constant that appear in each

reactions.

For example;

#REACTIONS A => B , 0.3 # first reaction B <=> C, 0.1, 0.2 # second reaction

The value of ks_dict is

ks_dict = {

0 : [0.3], # first reaction 1 : [0.1, 0.2] # second reaction

}

r_dict (dict): dictionary of reactant stoichiometry. For example

r_dict = {

0: {‘A’: 1}, # first reaction, coefficient of A is 1 1: {‘B’: 1} # second reaction, coefficient of B is 1

}

p_dict (dict): dictionary of product stoichiometry. For example

p_dict = {

0: {‘B’: 1}, # first reaction, coefficient of B is 1 1: {‘C’: 1} # second reaction, coefficient of C is 1

}

stoch_var (numpy.ndarray): stoichiometric matrix. For example

stoch_var = np.array([

[ -1, 0 ] # species A [ 1, -1 ] # species B [ 0, 1 ] # species C

#1st rxn 2nd rxn

])

molar (bool, optional): If True, the units for any amount is in

molar. Propensity will be macroscopic. Defaults to False.

rfile (str): file name of BioSANS topology file.

Returns:

np.ndarray: trajectories