>>
>> so i implemented option 1, which seems to do what i want (the
>> restraint acting closest two spheres).
>> to check that the code actually does the right thing (score the single
>> shortest distance between (f3,f5,f7) and (f0,f1,f2)) i tried to return
>> the connected pairs (=ONE pair for my desired restraint, not FIVE
>> restraints for the undesired behavior). sadly,
>> connrest.get_connected_pairs() returns my newly generated particles,
>> which specify the interacting fragments. is there any way to return
>> the actually interacting LowestRefined particles? otherwise, i cannot
>> check that the code does the right thing (and the information is
>> useful for me)...
>
> Good point. The easiest way around is for me to add add a method to the
> LowestRefinedPairScore that returns the actual pair given an input pair.
> Makes the verification two steps, but it is just verification, so being
> slightly annoying seems fine to me. I'll do that later today.
>
i ran into another problem in my restraint generation:
in my model i use the MolecularHierarchy (protein->fragment). to make
the restraint work on parts of the protein i introduce
'pseudo-fragments', which are then parents of the respective
fragments.
however, i now want to access the protein that a specific fragment
belongs to. now my code is in the dilemma that there are two parents.
i'd like to access the protein particle with the get_parent()
function, but i end up with the pseudo-fragment used for restraint
generation.
can anybody provide my with a solution for 'multiple parents'. i
presume one can deal with multiple hierarchies in imp, but i just do
not know how...
thanks
frido
--
Dr. Friedrich Foerster
Max-Planck Institut fuer Biochemie
Am Klopferspitz 18
D-82152 Martinsried
Tel: +49 89 8578 2651
Fax: +49 89 8578 2641
www.tomotronic.org