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float(x) -> floating point number Convert a string or number to a floating point number, if possible.
src/g/s/gsw-3.0.3/gsw/gibbs/thermodynamics_from_t.py gsw(Download)
from .conversions import (pt_from_CT, pt_from_t, pt0_from_t, CT_from_t, t_from_CT) from .constants import Kelvin, db2Pascal, P0, SSO, cp0, R, sfac, M_S __all__ = ['adiabatic_lapse_rate_from_t',
""" SA = np.maximum(SA, 0) k = M_S / R part = k * (1000 - SA) / (Kelvin + t) x2 = sfac * SA
src/p/y/python-gsw-HEAD/gsw/gibbs/thermodynamics_from_t.py python-gsw(Download)
from .conversions import (pt_from_CT, pt_from_t, pt0_from_t, CT_from_t, t_from_CT) from .constants import Kelvin, db2Pascal, P0, SSO, cp0, R, sfac, M_S __all__ = ['adiabatic_lapse_rate_from_t',
""" SA = np.maximum(SA, 0) k = M_S / R part = k * (1000 - SA) / (Kelvin + t) x2 = sfac * SA
src/c/h/ChemPy-HEAD/chempy/states.py ChemPy(Download)
where :math:`T` is temperature and :math:`R` is the gas law constant. """ return 1.5 * constants.R def getEnthalpy(self, T):
where :math:`T` is temperature and :math:`R` is the gas law constant. """ return 1.5 * constants.R * T def getEntropy(self, T):
partition function, and :math:`R` is the gas law constant. """ return (numpy.log(self.getPartitionFunction(T)) + 1.5 + 1.0) * constants.R def getDensityOfStates(self, Elist):
""" if self.linear: return constants.R else: return 1.5 * constants.R
src/c/h/ChemPy-HEAD/chempy/reaction.py ChemPy(Download)
# Use free energy of reaction to calculate Ka dGrxn = self.getFreeEnergyOfReaction(T) K = numpy.exp(-dGrxn / constants.R / T) # Convert Ka to Kc or Kp if specified P0 = 1e5 if type == 'Kc': # Convert from Ka to Kc; C0 is the reference concentration C0 = P0 / constants.R / T
# Determine TST rate constant at each temperature Qreac = 1.0 for spec in self.reactants: Qreac *= spec.states.getPartitionFunction(T) / (constants.R * T / 1e5) Qts = self.transitionState.states.getPartitionFunction(T) / (constants.R * T / 1e5) k = self.transitionState.degeneracy * (constants.kB * T / constants.h * Qts / Qreac * numpy.exp(-E0 / constants.R / T))
src/c/h/ChemPy-HEAD/chempy/thermo.py ChemPy(Download)
# Set the Cp(T) limits as T -> and T -> infinity self.cp0 = 3.5 * constants.R if linear else 4.0 * constants.R self.cpInf = self.cp0 + (nFreq + 0.5 * nRotors) * constants.R
""" # Cp/R = a1 + a2 T + a3 T^2 + a4 T^3 + a5 T^4 return (self.c0 + T*(self.c1 + T*(self.c2 + T*(self.c3 + self.c4*T)))) * constants.R def getEnthalpy(self, T):
T4 = T2*T2 # H/RT = a1 + a2 T /2 + a3 T^2 /3 + a4 T^3 /4 + a5 T^4 /5 + a6/T return (self.c0 + self.c1*T/2 + self.c2*T2/3 + self.c3*T2*T/4 + self.c4*T4/5 + self.c5/T) * constants.R * T def getEntropy(self, T):
src/c/h/ChemPy-HEAD/chempy/kinetics.py ChemPy(Download)
`T` in K. """ return self.A * (T / self.T0)** self.n * math.exp(-self.Ea / constants.R / T) def changeT0(self, T0):
A[:,0] = numpy.ones_like(Tlist) A[:,1] = numpy.log(Tlist / T0) A[:,2] = -1.0 / constants.R / Tlist b = numpy.log(klist) x = numpy.linalg.lstsq(A,b)[0]
Ea = cython.declare(cython.double) Ea = self.getActivationEnergy(dHrxn) return self.A * (T ** self.n) * math.exp(-self.Ea / constants.R / T) def toArrhenius(self, dHrxn):