[CSC 335] Project 2 Default vs. Custom

[Andrew J. Pounds]

On 11/28/13 15:46, Levi M Mitze wrote:
> Could you clarify the differences between the default operation of the 
> program and the non-default operation? What options need be specified 
> by the nmr.in file for non-default operation exactly? How should the 
> user specify whether the desired run is default or otherwise?
>
> Levi
If it is "non default" then basically you have all of the options from 
your old program with the addition of fourier filtering and adaptive 
legendre quadrature.

As mentioned in the program description, if the name of the data file in 
the nmr.in file is nmr.dat, then it is assumed that the program is 
running in "default mode".

-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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