Changed Fourier Fitting in Cantherm #1006
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mjohnson541
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Jun 20, 2017
rmgpy/statmech/torsion.pyx
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| x *= 0.001 | ||
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| self.fourier = ([x[1:6], x[7:12]], "kJ/mol") | ||
| while NegativeBarrier and numterms<18: |
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Is there a reason you chose 18? I'm not exactly sure what value should be used, but 18 seems a bit high to me.
mjohnson541
reviewed
Jun 20, 2017
| for k in range(fourier.shape[1]): | ||
| V0 -= fourier[0,k] * (k+1) * (k+1) | ||
| if V0 < 0: | ||
| NegativeBarrier=True |
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I think we should have a warning here that tells the user that it got a NegativeBarrier from a fit of n terms and that it is going to try a fit of m terms
and additionally a warning if numterms reaches the maximum value to tell the user that attempts to avoid having a NegativeBarrier have failed and that an nmax term fourier series is being used.
Modified funtion in torsion.pyx, Function name FitFourierPotentialToData; new function now begins with twelve fourier parameters, and adds two fitting parameters every single time a negative barrier height is found to avoid errors.
Previously it was set at a flat 18, but now it determines the number of points in the data, and uses 2/3 the number of terms.
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Modified funtion in torsion.pyx, Function name
FitFourierPotentialToData; new function now begins with twelve fourier
parameters, and adds two fitting parameters every single time a negative barrier
height is found to avoid errors.