def extract_from_Composition(self, CompID):
"""Extract the composition with ID CompID, and update the host reactor.
"""
db = sqlite3.connect(self.dbpath)
cursor = db.cursor()
try:
cursor.execute("SELECT * FROM Composition WHERE CompID = ?", (CompID,))
params = cursor.fetchone()
Comp = ast.literal_eval(params[1])
pH = params[2]
except:
db.close()
finally:
db.close()
fullcomp = {}
for k, v in Comp.items():
temp_reagent = rxn.reagent(k, self.host.env,
phase=rxn.reagent.get_phase_str(k), conc=v, activity=v)
fullcomp[temp_reagent.name] = temp_reagent
# include H+
H = rxn.reagent('H+', self.host.env, charge=1, conc=10**-pH,
phase='aq', activity=10**-pH)
fullcomp[H.name] = H
self.host.composition.update(fullcomp)
def setup_sulfatereduction(R, k_RTP=1):
""" Set up a sulate reduction reaction to pass to the sulfate reducer
as its metabolism. Use the reactor R."""
# set up reagents. No need for composition as that is saved in the reactor.
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq')
SO4 = reaction.reagent('SO4--', R.env, phase='aq', charge=-2)
H = reaction.reagent('H+', R.env, phase='aq', charge=1)
HS = reaction.reagent('HS-', R.env, phase='aq', charge=-1)
H2O = reaction.reagent('H2O(l)', R.env, phase='l')
# put reagents into a reaction. Dictionary values are the molar ratios.
thermalSR = reaction.reaction({
H2aq: 4,
SO4: 1,
H: 1
}, {
HS: 1,
H2O: 4
}, R.env)
# not important for this code, but a rate constant is required
# to set up an organism in NutMEG.
thermalSR.rate_constant_RTP = k_RTP
return thermalSR
def initial_conditions(self, H2ppm, HSact=1e-10, setupcomp=True, addreaction=True):
""" Set up a basic configuration, with pH 0 sulfuric acid
droplet and dissolved H2.
H2ppm : float
H2 parts per million in the atmosphere around the droplet.
HSact : float
HS activity to use. Default is 1e-10
setupcomp : bool
Whether to set up the standard composition. Default True
addreaction : bool
Whether to include sulfate reduction in the reactionlist
"""
if setupcomp:
mol_H2 = VenusDrop.getgasconc('H2(aq)', self.env.P*H2ppm/(1e6),
self.env.T, P_bar=self.env.P)
mol_SO4 = 0.5 # assume fully dissoiated at pH 0 (from H2SO4)
mol_H = 1.0 # pH zero
mol_HS = HSact #? don't know, let's assume biogenic only.
SO4 = reaction.reagent('SO4--', self.env, phase='aq', charge=-2,
conc=mol_SO4, activity=mol_SO4)
H2 = reaction.reagent('H2(aq)', self.env, phase='aq',
conc=mol_H2, activity=mol_H2)
H = reaction.reagent('H+', self.env, phase='aq', charge=1,
conc=mol_H, activity=mol_H)
HS = reaction.reagent('HS-', self.env, phase='aq', charge=-1,
conc=HSact, activity=HSact)
H2O = reaction.reagent('H2O(l)', self.env, phase='l', conc=55.5,
phase_ss=True, activity=1)
# add these reagents to the composition of the VenusDrop
self.composition.update({H2.name:H2, SO4.name:SO4,
H.name:H, H2O.name:H2O, HS.name:HS})
self.pH = -math.log10((self.composition['H+'].activity))
if addreaction:
# put together an overall reaction fro sulfate reduction
r = {self.composition['H2(aq)']:4, self.composition['SO4--']:1,
self.composition['H+']:1}
p = {self.composition['HS-']:1, self.composition['H2O(l)']:4}
thermaloa = reaction.reaction(r,p,self.env)
# add this reaction to the VenusDrop reactor.
self.add_reaction(thermaloa, overwrite=True)
def setup_methanogenesis(R, k_RTP=1):
""" Set up a methanogenesis reaction to pass to the methanogen
as its metabolism. Use the reactor R."""
# set up reagents. No need for composition as that is saved in the reactor.
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq')
H2O = reaction.reagent('H2O(l)', R.env, phase='l')
CO2 = reaction.reagent('CO2(aq)', R.env, phase='aq')
CH4 = reaction.reagent('CH4(g)', R.env, phase='aq')
# put reagents into a reaction. Dictionary values are the molar ratios.
thermalSR = reaction.reaction({CO2: 1, H2aq: 4}, {CH4: 1, H2O: 2}, R.env)
# not important for this code, but a rate constant is required
# to set up an organism in NutMEG.
thermalSR.rate_constant_RTP = k_RTP
return thermalSR
def extract_from_Reactions(self, ReactID, dbdict=None):
""" Extract the data from the database and initialise a new reaction
with its parameters.
"""
# self.reaction_db_sqlparams(dbdict=dbdict)
db = sqlite3.connect(self.dbpath)
cursor = db.cursor()
try:
# extract all the data in alphabetical order by column names.
# sloght fudge here because we only need the keys from
# reaction_db_sqlparams
tempdict = {'Type':['TEXT',0], 'equation':['TEXT',0],
'reactants':['TEXT',0], 'products':['TEXT',0]}
cursor.execute(sqlsc.SELECTcolumns('Reactions', tempdict, 'ReactID'), (ReactID,))
Params = cursor.fetchone()
except:
raise
finally:
db.close()
for k, nv in zip(sorted(tempdict.keys()), Params):
tempdict[k] = [tempdict[k][0], nv]
# now rebuild a reaction from this data
# concentrations are zero for now, once in reactor they will be
# unified with its composition.
reactants, products = {}, {}
if tempdict['Type'][1] == str(rxn.reaction):
for k, v in ast.literal_eval(tempdict['reactants'][1]).items():
temp_reagent = rxn.reagent(k, self.host.env,
phase=rxn.reagent.get_phase_str(k))
reactants[temp_reagent] = v
for k, v in ast.literal_eval(tempdict['products'][1]).items():
temp_reagent = rxn.reagent(k, self.host.env,
phase=rxn.reagent.get_phase_str(k))
products[temp_reagent] = v
return rxn.reaction(reactants, products, self.host.env)
else:
raise IntegrityError('NutMEG is not set up to recover this ' + \
'type of reaction from the database yet!')
def setup_methanogenesis(self, R):
"""return a methanogenesis reaction object in reactor R"""
CO2 = reaction.reagent('CO2(aq)', R.env, phase='aq')
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq')
CH4aq = reaction.reagent('CH4(g)', R.env, phase='g')
H2O = reaction.reagent('H2O(l)', R.env, phase='l')
thermalMG = reaction.reaction({
CO2: 1,
H2aq: 4
}, {
CH4aq: 1,
H2O: 2
}, R.env)
thermalMG.rate_constant_RTP = self.k_RTP
# default is the one we calculated base on methanogens (LB3 pg 11)
return thermalMG
def setup_sulfatereduction(R, k_RTP=0.0001):
"""Create a simple sulfate reduction reaction as a standard thermodynamic
reaction inside reactor R.
The reagents have no special properties, we can add those later
"""
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq')
SO4 = reaction.reagent('SO4--', R.env, phase='aq', charge=-2)
H = reaction.reagent('H+', R.env, phase='aq', charge=1)
HS = reaction.reagent('HS-', R.env, phase='aq', charge=-1)
H2O = reaction.reagent('H2O(l)', R.env, phase='l')
# the overall reaction is 4H2 + SO4(2-) + H(+) -> HS(-) + 4H2O
thermalSR = reaction.reaction({H2aq:4, SO4:1, H:1}, {HS:1, H2O:4},
R.env)
# we need to manually set the RTP rate constant for use in biochemistry
thermalSR.rate_constant_RTP = k_RTP
return thermalSR
def setup_methanogenesis(R, k_RTP=0.0001):
"""Create a simple methanogenesis reaction as a standard thermodynamic
reaction inside reactor R.
The reagents have no special properties, we can add those later
"""
# introduce some reagents
CO2 = reaction.reagent('CO2(aq)', R.env, phase='aq')
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq')
CH4aq = reaction.reagent('CH4(g)', R.env, phase='g')
H2O = reaction.reagent('H2O(l)', R.env, phase='l')
# the overall reaction is CO2 + 4H2 -> CH4 + 2H2O
thermalMG = reaction.reaction({CO2:1, H2aq:4}, {CH4aq:1, H2O:2},
R.env)
# we need to manually set the RTP rate constant for use in biochemistry
thermalMG.rate_constant_RTP = k_RTP
return thermalMG
def initial_conditions(R, comp={}):
"""Set up the reactor R to use by populating it with reagents. To change
the concentrations used pass then in the dict comp in the format
{Name : conc}
"""
# metabolic concentrations
mol_CO2 = comp.pop('CO2(aq)', 0.001)
mol_CH4 = comp.pop('CH4(g)', 1e-7)
mol_H2 = comp.pop('H2(aq)', 0.001)
mol_SO4 = comp.pop('SO4--', 0.001)
mol_HS = comp.pop('HS-', 1e-7)
# life also needs a source of N and P
mol_NH3 = comp.pop('NH3(aq)', 0.1)
mol_H2PO4 = comp.pop('H2PO4-', 0.1)
# concentration of H is tied to pH.
mol_H=10**(-R.pH)
# now set up as reagents
CO2 = reaction.reagent('CO2(aq)', R.env, phase='aq', conc=mol_CO2,
activity=mol_CO2)
H2aq = reaction.reagent('H2(aq)', R.env, phase='aq', conc=mol_H2,
activity=mol_H2)
CH4aq = reaction.reagent('CH4(g)', R.env, phase='g', conc=mol_CH4,
activity=mol_CH4)
H2O = reaction.reagent('H2O(l)', R.env, phase='l', conc=55.5,
activity=1, phase_ss=True)
H = reaction.reagent('H+', R.env, charge=1, conc=mol_H,
phase='aq', activity=mol_H)
SO4 = reaction.reagent('SO4--', R.env, phase='aq', charge=-2,
conc=mol_SO4, activity= mol_SO4)
HS = reaction.reagent('HS-', R.env, phase='aq', charge=-1, conc=mol_HS,
activity=mol_HS)
# add these to the composition of R. This will be shared between
# the organisms
R.composition = {CO2.name:CO2, H2aq.name:H2aq,
CH4aq.name:CH4aq, H2O.name:H2O, H.name:H, SO4.name:SO4, HS.name:HS}
# add in the extra nutrients
R.composition['NH3(aq)'] = reaction.reagent('NH3(aq)', R.env,
phase='aq', conc=mol_NH3, activity=mol_NH3)
R.composition['H2PO4-'] = reaction.reagent('H2PO4-', R.env, phase='aq',
conc=mol_H2PO4, activity=mol_H2PO4)
def build_ATP_reaction(self, celldata):
"""Create a reaction object describing the formation of ATP using
cell parameters.
celldata is in the form [activity ADP, activity P, activity ATP, pH]
"""
ADP = rxn.reagent('+H3ADP1-(aq)',
self.locale.env,
activity=celldata[0],
phase='aq')
P = rxn.reagent('H3PO4(aq)',
self.locale.env,
activity=celldata[1],
phase='aq')
ATP = rxn.reagent('+H4ATP-(aq)',
self.locale.env,
activity=celldata[2],
phase='aq')
#H = reaction.reagent('H+', self.env, activity=(10**-celldata[3]),
# phase='aq', molar_ratio=2.)
H2O = rxn.reagent('H2O(l)',
self.locale.env,
phase='l',
conc=55.5,
phase_ss=True,
activity=1.0)
self.ATP_production = rxn.reaction({
ADP: 1,
P: 1
}, {
ATP: 1,
H2O: 1
}, self.locale.env)
self.ATP_production.rto_current_env()
self.ATP_production.update_molar_gibbs_from_quotient(
updatestdGibbs=False)
self.G_P = self.ATP_production.molar_gibbs
def update_reagent(self, name, ppm):
""" Update the concentration of a specific reagent based
on its atmospheric ppm
name : str
Name of the reagent to update
ppm : float
atmospheric concentration to use
"""
mol_r = VenusDrop.getgasconc(name, self.env.P*ppm/(1e6),
self.env.T, P_bar=self.env.P)
r = reaction.reagent(name, self.env, phase='aq', charge=0,
conc=mol_r, activity=mol_r)
self.composition.update({r.name:r})
def initial_conditions(self,
R,
scale=1.0,
NH3conc=0.1,
H2Sconc=0.1,
setupcomp=True):
""" set up the reactor by filling it with reagents and adding methanogeneis.
scale : float
scale by which to change the activity of CO2 and H2, if desired.
NH3conc : float
concentration of NH3 to put into the reactor
H2Sconc : float
concentration of H2S to put into the reactor.
setupcomp : boolean
True to set up the composition as well as the reaction. False
to just add a methanogenesis reaction.
"""
if setupcomp:
mol_CO2 = self.params['mol_CO2'] * scale #LB3 pg11
mol_CH4 = self.params['mol_CH4']
mol_H2 = self.params['mol_H2'] * scale
Pconc = self.params['Pconc']
mol_H = 10**(-R.pH)
# reagents
CO2 = reaction.reagent('CO2(aq)',
R.env,
phase='aq',
conc=mol_CO2,
activity=mol_CO2)
H2aq = reaction.reagent('H2(aq)',
R.env,
phase='aq',
conc=mol_H2,
activity=mol_H2)
CH4aq = reaction.reagent('CH4(g)',
R.env,
phase='g',
conc=mol_CH4,
activity=mol_CH4)
H2O = reaction.reagent('H2O(l)',
R.env,
phase='l',
conc=55.5,
phase_ss=True)
# el = reaction.reagent('e-', self.env, charge=-1)
H = reaction.reagent('H+',
R.env,
charge=1,
conc=mol_H,
phase='aq',
activity=mol_H)
R.composition = {
CO2.name: CO2,
H2aq.name: H2aq,
CH4aq.name: CH4aq,
H2O.name: H2O,
H.name: H
}
# add in CHNOPS, in elemental form for now
# we already have C in the form of CO2 and CH4
R.composition['NH3(aq)'] = reaction.reagent('NH3(aq)',
R.env,
phase='aq',
conc=NH3conc,
activity=NH3conc)
# P and S we dont actually know, so let's arbitrarily say 1 micromole
R.composition['P(aq)'] = reaction.reagent('P(aq)',
R.env,
phase='aq',
conc=Pconc,
activity=Pconc,
thermo=False)
R.composition['H2S(aq)'] = reaction.reagent('H2S(aq)',
R.env,
phase='aq',
conc=H2Sconc,
activity=H2Sconc,
thermo=False)
el = reaction.reagent('e-', R.env, charge=-1)
# overall
r = {R.composition['CO2(aq)']: 1, R.composition['H2(aq)']: 4}
p = {R.composition['CH4(g)']: 1, R.composition['H2O(l)']: 2}
thermaloa = reaction.reaction(r, p, R.env)
R.add_reaction(thermaloa)
def initial_conditions(self, pH, mol_CO2, Pconc, H2Oact=1.0, oceanvals=False, mol_CO2_oc=None):
"""
Set up the initial conditions of the ocean in the configuration
defined in the initialisation.
Attributes
----------
pH : float
wider ocean (273 K) pH
mol_CO2 : float
Calculated activity of CO2 at this ocean location.
Pconc : ufloat
Concentration of phosphorus
H2Oact : float, optional
water activity, default 1.0.
oceanvals : boolean, optional
whether computing the wider ocean CO2 activity is needed.
mol_CO2_oc : float, optional
wider ocean CO2 activity. Default is None (then calculated here)
"""
if mol_CO2_oc == None:
mol_CO2_oc = mol_CO2
if oceanvals:
#get wider ocean CO_2
mol_CO2_oc = Enceladus.get_CO2_from_HTHeating(T=273.15, pH=pH)[0]
mol_CH4 = (self.mixingratios['CH4']/self.mixingratios['CO2'])*mol_CO2_oc#2.75*mol_CO2 #0.34*mol_CO2
mol_H2 = (self.mixingratios['H2']/self.mixingratios['CO2'])*mol_CO2_oc#11*mol_CO2 #103*mol_CO2
mol_NH3 = (self.mixingratios['NH3']/self.mixingratios['CO2'])*mol_CO2_oc
mol_H2S = (self.mixingratios['H2S']/self.mixingratios['CO2'])*mol_CO2_oc
# ^ from the ratios in the plumes, hence are upper limits
mol_H=uf(10**(-pH),0)
if self.nominals:
mol_CH4 = mol_CH4.n
mol_H2 = mol_H2.n
mol_NH3 = mol_NH3.n
mol_H2S = mol_H2S.n
mol_H=uf(10**(-pH),0).n
# reagents
CO2 = reaction.reagent('CO2(aq)', self.env, phase='g', conc=mol_CO2,
activity=mol_CO2)
H2aq = reaction.reagent('H2(aq)', self.env, phase='aq', conc=mol_H2,
activity=mol_H2)
CH4aq = reaction.reagent('Methane(aq)', self.env, phase='g', conc=mol_CH4,
activity=mol_CH4)
H2O = reaction.reagent('H2O(l)', self.env, phase='l', conc=uf(55.5, 0), activity=uf(H2Oact,0))
el = reaction.reagent('e-', self.env, charge=-1)
H = reaction.reagent('H+', self.env, charge=1, conc=mol_H,
phase='aq', activity=mol_H)
self.composition = {CO2.name:CO2, H2aq.name:H2aq,
CH4aq.name:CH4aq, H2O.name:H2O, H.name:H}
# overall
r = {self.composition['CO2(aq)']:1, self.composition['H2(aq)']:4}
p = {self.composition['Methane(aq)']:1, self.composition['H2O(l)']:2}
thermaloa = reaction.reaction(r,p,self.env)
# redox
fr = {self.composition['CO2(aq)']:1, self.composition['H+']:8, el:8}
fp = {self.composition['Methane(aq)']:1, self.composition['H2O(l)']:2}
fwd = reaction.redox_half(fr, fp, self.env, 8, -0.244)
rr = {self.composition['H+']:8, el:8}
rp = {self.composition['H2(aq)']:4}
# E ref: Karp, Gerald, Cell and Molecular Biology, 5th Ed., Wiley, 2008
rvs = reaction.redox_half(rr, rp, self.env, 8, -0.421)
# redox cell reaction is thermal overall
rx = reaction.redox(fwd, rvs, thermaloa, 8, self.env)
self.reactionlist = {thermaloa.equation:{type(thermaloa):thermaloa,
type(rx):rx}}
# add in CHNOPS, in elemental form for now
# we already have C in the form of CO2 and CH4
self.composition['NH3(aq)'] = reaction.reagent('NH3(aq)', self.env, phase='aq', conc=mol_NH3,
activity=mol_NH3) # from Glein, Baross, Waite 2015
# P and S we don't actually know.
self.composition['P(aq)'] = reaction.reagent('P(aq)', self.env, phase='aq', conc=Pconc,
activity=Pconc, thermo=False)
self.composition['H2S(aq)'] = reaction.reagent('H2S(aq)', self.env, phase='aq', conc=mol_H2S,
activity=mol_H2S, thermo=False)