def single_phase_v(self, P, T=None, print_results=True, get_density=False):
if isinstance(T, float):
self.temp = T
if isinstance(P, float) or isinstance(P, int):
Pv, vle = self.vapour_pressure(temperature=T, get_volume=True)
v_init = vle[0] if P > Pv else vle[1]
getv = least_squares(self.__getp, v_init, kwargs={"targetP": P})
if print_results: print(getv)
return getv.x[0] if get_density == False else (getv.x[0],
1 / getv.x[0])
mt.checkerr(isinstance(P, np.ndarray),
"Use float/int or ndarray for pressure inputs")
varr = np.zeros(np.size(P))
for i in range(len(P)):
Pv, vle = self.vapour_pressure(temperature=T, get_volume=True)
v_init = vle[0] if P[i] > Pv else vle[1]
getv = least_squares(self.__getp, v_init, kwargs={"targetP": P[i]})
varr[i] = getv.x[0]
return varr if get_density == False else (varr, 1. / varr)
def set_angle(self, other, angle):
mt.checkerr(
isinstance(angle, tuple) and len(angle) == 3,
"Use 3d vector tuple to specify angle")
if other in self.connectedTo:
self.connectedTo[other] = angle
other.connectedTo[self] = mt.inv_angle(angle)
def __init__(self, mass, *args):
self.gtypes = {}
for group in args:
mt.checkerr(
isinstance(group, GroupType),
"Use GroupType object to specify groups used as optional arguments"
)
self.gtypes[group] = 0
self.groups = {}
self.mass = mass
def connect(self, other, angle=None):
mt.checkerr(isinstance(other, Group),
"Groups can only connect to other groups")
mt.checkerr(
angle == None or (isinstance(angle, tuple) and len(angle) == 3),
"Either don't specify angle, or use 3d vector tuple")
self.connections = self.connections + 1
self.connectedTo[other] = angle
if not other.connected(self):
other.connect(self)
def add_moles(self, **kwargs):
for comp in kwargs:
mt.checkerr(comp in self.comps,
"Component name {} is not in system".format(comp))
mt.checkerr(isinstance(kwargs[comp], int),
"Int values for components only")
for comp in kwargs:
self.moles[comp] = self.moles[comp] + kwargs[comp]
for comp in self.molfrac:
self.molfrac[comp] = self.moles[comp] / self.__moltol()
def p_rho_isotherm(self, nden, temperature=None):
'''
nden in mol/m3
'''
if isinstance(temperature, float):
self.temp = temperature
mt.checkerr(isinstance(nden, float), "Use floats for rho")
volume = self.__moltol() / (cst.Na * nden * pow(cst.nmtom, 3))
self.volume = Var(volume)
A = self.helmholtz()
result = -derivative(A, self.volume) / pow(cst.nmtom, 3)
# Reset system back to float
self.volume = volume
return result
def __init__(self, temperature=293, volume=1000, **kwargs):
for comp in kwargs:
mt.checkerr(
isinstance(kwargs[comp], Component),
"Use Component object to specify groups used, with format CompName = Component obj"
)
self.comps = kwargs
self.moles = {}
self.molfrac = {}
for comp in self.comps:
self.moles[comp] = 0
self.molfrac[comp] = 0
self.temp = temperature # K
self.volume = volume # nm^3
self.pressure = 1 # bar (temporarily useless)
self.sdt = 1
def add_comp(self, **kwargs):
for comp in kwargs:
mt.checkerr(
isinstance(kwargs[comp], Component),
"Use Component object to specify groups used, with format CompName = Component obj"
)
for comp in kwargs:
mt.checkwarn(
kwargs[comp] in self.comps.values(),
"Component object already exist, {} not added".format(comp))
mt.checkwarn(comp in self.comps,
"Component name taken, {} not added".format(comp))
if (comp not in self.comps) and (kwargs[comp]
not in self.comps.values()):
self.comps[comp] = kwargs[comp]
self.moles[comp] = 0
self.molfrac[comp] = 0
def p_v_isotherm(self, volume, temperature=None, gibbs=False):
'''
Get pressure profile from volume inputs. Volume in m3 per mol
'''
if isinstance(temperature, float) or isinstance(temperature, int):
self.temp = temperature
mt.checkerr(
isinstance(volume, float) or isinstance(volume, np.ndarray),
"Use floats or numpy array for volume")
volume = self.__moltol() * volume / (cst.Na * pow(cst.nmtom, 3))
Var.set_order(1)
# Case single volume value
if isinstance(volume, float):
self.volume = Var(volume)
A = self.helmholtz()
result = -derivative(A, self.volume, order=1) / pow(cst.nmtom, 3)
# Reset system back to float
self.volume = volume
return result
# Case numpy array
old_v = self.volume
vlen = np.size(volume)
P = np.zeros(vlen)
if gibbs: G = np.zeros(vlen)
print('=' * 5, f'Pv Isotherm data from {vlen:5d} points', '=' * 5)
tenp = vlen // 10
for i in range(vlen):
self.volume = Var(volume[i])
A = self.helmholtz()
P[i] = -derivative(A, self.volume) / pow(cst.nmtom, 3)
if gibbs:
G[i] = (A.value + P[i] * self.volume.value *
pow(cst.nmtom, 3)) / self.__moltol()
if (i + 1) % tenp == 0:
print(f'Progress at {(i+1)//tenp * 10:3d}%')
# Reset system back to float
self.volume = old_v
return (P, G) if gibbs else P
def add_group(self, name, gtype):
mt.checkerr(isinstance(gtype, GroupType),
"Group type invalid, use GroupType object")
mt.checkerr(isinstance(name, str), "Use str for name")
mt.checkerr(name not in self.groups, "Group name taken")
if (gtype not in self.gtypes):
self.gtypes[gtype] = 0
self.groups[name] = Group(gtype)
self.gtypes[gtype] = self.gtypes[gtype] + 1
return self.groups[name]
def quick_set(self, *args):
gtypel = []
numl = []
for arg in args:
mt.checkerr(
isinstance(arg, tuple) or isinstance(arg, list),
"Use iterable tuple or list for components and no. of molecules"
)
mt.checkerr(isinstance(arg[0], GroupType),
"First element of iterable must be of GroupType")
mt.checkerr(isinstance(arg[1], int),
"Second element of iterable must be of int")
gtypel.append(arg[0])
numl.append(arg[1])
names = []
count = 1
groupsAdding = sum(numl)
for i in range(groupsAdding):
name = 'G{:03d}'.format(count)
while (name in self.groups) or (name in names):
count = count + 1
name = 'G{:03d}'.format(count)
names.append(name)
faults = 0
for i in range(len(gtypel)):
if isinstance(gtypel[i], GroupType):
for j in range(numl[i]):
self.add_group(names[sum(numl[0:i]) + j - faults],
gtypel[i])
else:
print("Not GroupType obj error, groups not added")
faults = faults + numl[i]
print('{:3d} groups were to be added, {:3d} groups were added'.format(
groupsAdding, groupsAdding - faults))
return self
def quick_set(self, *args):
complist = []
molelist = []
for arg in args:
mt.checkerr(
isinstance(arg, tuple) or isinstance(arg, list),
"Use iterable tuple or list for quick_set")
mt.checkerr(isinstance(arg[0], Component),
"First element of iterable must be of Component type")
mt.checkerr(isinstance(arg[1], int),
"Second element of iterable must be of int type")
complist.append(arg[0])
molelist.append(arg[1])
num = []
count = 1
for i in range(len(complist)):
name = 'COMP{:03d}'.format(count)
while (name in self.comps) or (name in num):
count = count + 1
name = 'COMP{:03d}'.format(count)
num.append(name)
faults = 0
for i in range(len(complist)):
if (complist[i] not in self.comps.values()):
self.comps[num[i - faults]] = complist[i]
self.moles[num[i - faults]] = molelist[i]
self.molfrac[num[i - faults]] = 0
else:
print("Component already in system, molecules not added")
faults = faults + 1
for comp in self.molfrac:
self.molfrac[comp] = self.moles[comp] / self.__moltol()
return self
def connect(self, name1, name2, angle=None):
mt.checkerr(name1 in self.groups and name2 in self.groups,
"Name missing from list of groups")
self.groups[name1].connect(self.groups[name2], angle)