That's a good idea, then it is harder to forget. It will involve a lot of work, to have relax compile with QUADPACK linked in. Would you like to have the honours of opening the task? :)
Regards, Edward On 9 June 2011 13:44, Sébastien Morin <[email protected]> wrote: > Hi Ed, > > I don't have time as well at the moment... but it would certainly be a good > thing to do ! > > Maybe we should create a task..? > > > Séb :) > > > On 11-06-07 11:36 AM, Edward d'Auvergne wrote: >> >> 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 >>> >>> > > -- > 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
