xnn.ffnn.models.oplslib.rb_to_fourier

xnn.ffnn.models.oplslib.rb_to_fourier(c)

Convert Ryckaert-Bellemans coefficients to OPLS Fourier form.

Exact inverse of fourier_to_rb(); any constant that the four cosine terms cannot represent lands in V0.

Parameters:

c (sequence of float) – (C0, C1, C2, C3, C4) or (C0, ..., C5) with C5 = 0.

Returns:

[V0, V1, V2, V3, V4] in the same energy unit.

Return type:

list of float

Raises:

ValueError – If a non-zero C5 is given (not representable by the OPLS form).