diff --git a/rmgpy/kinetics/tunneling.pyx b/rmgpy/kinetics/tunneling.pyx index 9e28fe19f2..d001921d52 100644 --- a/rmgpy/kinetics/tunneling.pyx +++ b/rmgpy/kinetics/tunneling.pyx @@ -33,7 +33,7 @@ a reaction barrier. """ import numpy - +import logging import cython from libc.math cimport abs, exp, sqrt, cosh @@ -172,7 +172,11 @@ cdef class Eckart(TunnelingModel): dV2 = E0_TS - E0_reac if dV1 < 0 or dV2 < 0: - raise ValueError('One or both of the barrier heights of {0:g} and {1:g} kJ/mol encountered in Eckart method are invalid.'.format(dV1 / 1000., dV2 / 1000.)) + logging.info('\n') + logging.error('Got the following wells:\nReactants: {0:g} kJ/mol\nTS: {1:g} kJ/mol\n' + 'Products: {2:g} kJ/mol\n'.format(E0_reac / 1000., E0_TS / 1000., E0_prod / 1000.)) + raise ValueError('One or both of the barrier heights of {0:g} and {1:g} kJ/mol encountered in Eckart ' + 'method are invalid.'.format(dV1 / 1000., dV2 / 1000.)) # Ensure that dV1 is smaller than dV2 assert dV1 <= dV2