def applyChemicallySignificantEigenvaluesMethod(self):
"""
Compute the phenomenological rate coefficients :math:`k(T,P)` at the
current conditions using the chemically-significant eigenvalues method.
"""
import rmgpy.pdep.cse as cse
logging.debug('Applying chemically-significant eigenvalues method at {0:g} K, {1:g} bar...'.format(self.T, self.P))
self.K, self.p0 = cse.applyChemicallySignificantEigenvaluesMethod(self)
return self.K, self.p0
def applyChemicallySignificantEigenvaluesMethod(self, lumpingOrder=None):
"""
Compute the phenomenological rate coefficients :math:`k(T,P)` at the
current conditions using the chemically-significant eigenvalues method.
If a `lumpingOrder` is provided, the algorithm will attempt to lump the
configurations (given by index) in the order provided, and return a
reduced set of :math:`k(T,P)` values.
"""
import rmgpy.pdep.cse as cse
logging.debug('Applying chemically-significant eigenvalues method at {0:g} K, {1:g} bar...'.format(self.T, self.P))
self.K, self.p0 = cse.applyChemicallySignificantEigenvaluesMethod(self, lumpingOrder)
return self.K, self.p0
def applyChemicallySignificantEigenvaluesMethod(self, lumpingOrder=None):
"""
Compute the phenomenological rate coefficients :math:`k(T,P)` at the
current conditions using the chemically-significant eigenvalues method.
If a `lumpingOrder` is provided, the algorithm will attempt to lump the
configurations (given by index) in the order provided, and return a
reduced set of :math:`k(T,P)` values.
"""
import rmgpy.pdep.cse as cse
logging.debug('Applying chemically-significant eigenvalues method at {0:g} K, {1:g} bar...'.format(self.T, self.P))
self.K, self.p0 = cse.applyChemicallySignificantEigenvaluesMethod(self, lumpingOrder)
return self.K, self.p0
