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