:py:mod:`ccs_fit.fitting.spline_functions` ========================================== .. py:module:: ccs_fit.fitting.spline_functions .. autoapi-nested-parse:: This module contains functions for spline construction, evaluation and output. Module Contents --------------- Classes ~~~~~~~ .. autoapisummary:: ccs_fit.fitting.spline_functions.Twobody ccs_fit.fitting.spline_functions.Onebody Attributes ~~~~~~~~~~ .. autoapisummary:: ccs_fit.fitting.spline_functions.logger .. py:data:: logger .. py:class:: Twobody(name, dismat, distmat_forces, Rcut, range_center=None, range_width=None, search_points=None, Swtype='rep', Rmin=None, Resolution=0.1, const_type='mono', search_mode='full') Twobody class that describes properties of an Atom pair. .. py:method:: merge_intervals() .. py:method:: dissolve_interval() .. py:method:: get_const() .. py:method:: switch_const(n_switch) .. py:method:: spline_construction() This function constructs the matrices A, B, C, D. .. py:method:: get_v() Constructs the v matrix. :returns: **ndarray** -- The v matrix for a pair. :rtype: matrix .. py:method:: get_v_forces(indices) Constructs the v matrix. :returns: The v matrix for a pair. :rtype: ndarray .. py:method:: get_spline_coeffs() .. py:method:: get_expcoeffs() Calculates coefficients of exponential function. :param aa: :type aa: float :param bb: :type bb: float :param cc: :type cc: float :param r0: :type r0: float :returns: beta (float): gamma (float): :rtype: alpha (float) .. py:class:: Onebody(name, stomat, epsilon_supported=True, epsilon=0.0) Onebody class that describes properties of an atom.