Hi, I was thinking of developing our own interface to that single function of QUADPACK. But scipy is under the BSD licence, so we can use their interface directly within relax. Or at least we could see how they have done it, with compilation, etc. It would be good to eliminate that one, but I don't have time at the moment to dig deeply into it. I have too many papers to write up at this point ;)
Cheers, Edward On 7 June 2011 09:57, Sébastien Morin <[email protected]> wrote: > Hi Ed, > > Integrating Scipy as well (or only the part of Scipy needed for relax) would > be a very good idea and would make our system independent of the future > changes and bugs, etc. > > Since this is a single function being used from Scipy, would a similar > function be available elsewhere ? As from the Scipy website, "The package > scipy.integrate does two things: integration (or quadrature), and solving > differential equations." I guess this is pretty general and a similar > function out of Scipy should exist... > > After a quick search, I found a Python module capable of this and named > "FuncDesigner" (http://openopt.org/FuncDesigner). > > Also, what about interfacing directly with the Fortran library QUADPACK ? Is > this too complicated ? > > > Séb :) > > > On 11-06-06 6:14 PM, Edward d'Auvergne wrote: >> >> The following link would be important for this integration: >> http://scipy.org/Installing_SciPy/BuildingGeneral >> >> Regards, >> >> Edward >> >> On 6 June 2011 18:10, Edward d'Auvergne<[email protected]> wrote: >>> >>> Hi, >>> >>> I was hoping to get the numerical integration from Scipy into relax as >>> well, but this is far more complicated. I only use the >>> scipy.integrate.quad() function, which is simply an interface for a >>> function from the Fortran library QUADPACK >>> >>> (http://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.quad.html). >>> It is a BSD licence, so it can be legally integrated into relax. But >>> is will probably require code compilation. I haven't looked into it >>> in detail, but I'm guessing it could be done. >>> >>> Cheers, >>> >>> Edward >>> >>> >>> >>> On 4 June 2011 08:44, Sébastien Morin<[email protected]> >>> wrote: >>>> >>>> Hi Ed, >>>> >>>> That's a very good idea ! >>>> >>>> Less dependencies means an easier access for users (and potentially a >>>> more >>>> stable code)..! >>>> >>>> Are there any other dependencies you plan to include into relax's source >>>> code ??? >>>> >>>> Cheers, >>>> >>>> >>>> Séb :) >>>> >>>> >>>> On 11-06-03 6:34 PM, [email protected] wrote: >>>>> >>>>> Author: bugman >>>>> Date: Fri Jun 3 18:34:53 2011 >>>>> New Revision: 12855 >>>>> >>>>> URL: http://svn.gna.org/viewcvs/relax?rev=12855&view=rev >>>>> Log: >>>>> Removed Scientific python from the dependency list in the user manual. >>>>> >>>>> >>>>> Modified: >>>>> 1.3/docs/latex/install.tex >>>>> >>>>> Modified: 1.3/docs/latex/install.tex >>>>> URL: >>>>> >>>>> http://svn.gna.org/viewcvs/relax/1.3/docs/latex/install.tex?rev=12855&r1=12854&r2=12855&view=diff >>>>> >>>>> >>>>> ============================================================================== >>>>> --- 1.3/docs/latex/install.tex (original) >>>>> +++ 1.3/docs/latex/install.tex Fri Jun 3 18:34:53 2011 >>>>> @@ -14,7 +14,6 @@ >>>>> \begin{description} >>>>> \item[\href{http://python.org/}{Python}\index{Python}:] Version 2.5 >>>>> or >>>>> higher. >>>>> \item[\href{http://numpy.scipy.org/}{NumPy}\index{NumPy}:] Version >>>>> 1.0.4 >>>>> or higher. This package is used for most of the numerical calculations >>>>> within relax. >>>>> >>>>> >>>>> -\item[\href{http://starship.python.net/~hinsen/ScientificPython/}{ScientificPython}\index{ScientificPython}:] >>>>> Version 2.8 or higher. This is an optional package. relax has an >>>>> inbuilt >>>>> PDB reader. However, due to the diversity of the PDB with many files >>>>> not >>>>> conforming to the standard, this reader many not function for all >>>>> files. An >>>>> alternative is to use the more advanced PDB reader that comes with >>>>> ScientificPython. >>>>> \item[\href{http://www.scipy.org/}{SciPy}\index{SciPy}:] Version >>>>> 0.7.1 >>>>> or higher. This package is also optional. It is required only for the >>>>> frame order theory analyses. >>>>> \item[\href{http://www.scipy.org/}{wxPython}\index{wxPython}:] >>>>> Version >>>>> 2.8 or higher. This package is optional. It is required for the >>>>> operation >>>>> of the graphical user interface (GUI)\index{GUI}. >>>>> \end{description} >>>>> >>>>> >>>>> _______________________________________________ >>>>> relax (http://nmr-relax.com) >>>>> >>>>> This is the relax-commits mailing list >>>>> [email protected] >>>>> >>>>> To unsubscribe from this list, get a password >>>>> reminder, or change your subscription options, >>>>> visit the list information page at >>>>> https://mail.gna.org/listinfo/relax-commits >>>> >>>> -- >>>> Sébastien Morin, Ph.D. >>>> Postdoctoral Fellow, S. Grzesiek NMR Laboratory >>>> Department of Structural Biology >>>> Biozentrum, Universität Basel >>>> Klingelbergstrasse 70 >>>> 4056 Basel >>>> Switzerland >>>> >>>> > > -- > Sébastien Morin, Ph.D. > Postdoctoral Fellow, S. Grzesiek NMR Laboratory > Department of Structural Biology > Biozentrum, Universität Basel > Klingelbergstrasse 70 > 4056 Basel > Switzerland > > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
