[PyMOL] picking discrete coordinates

2005-10-17 Thread Martin Weisel
use the Fragment Builder from the API? Thanks in advance, Martin Weisel ----- Martin Weisel Diploma Student Bioinformatics Group, Frankfurt University -- 10 GB Mailbox, 100 FreeSMS/Monat http://www.gmx.net/de/go/topmail +++ GMX - die erste Adresse für Mail, Message, More +++

[PyMOL] points under surface

2005-12-19 Thread Martin Weisel
Dear pymol users. Is there an easy way to determine whether a point (represented by its x,y,z-coordinates) lies under the surface or not? Any help would be appreciated. Regards, Martin --- Martin Weisel Diploma Student Department of Bioinformatics Frankfurt University -- 10 GB Mailbox, 100

[PyMOL] gui-programming

2006-02-08 Thread Martin Weisel
Hi everybody. I'm currently trying to create a pop-up GUI with Radiobuttons (e.g. checkboxes). I don't know why initial highlighting of a specific Checkbox won't work. Attribute .set() fails at this point (see below), although the GUI looks nice. from Tkinter import * root = Tk() def

[PyMOL] gui-programming

2006-02-13 Thread Martin Weisel
Hi folks, I figured out how to preselect a Radiobutton in a Tkinter-GUI. One ought to use .select() instead of .set(). But now I've come up with another problem: How do I get the actual value of that Radiobutton? For some reason .get() is returning 0 all the times. from Tkinter import * radio =

[PyMOL] problems with multiple-conformation pdbs

2006-05-31 Thread martin weisel
Hi everybody, is there a way to switch between different models (frames) of a pdb-file containing multiple conformations (e.g. 1arj)? Switching the display between the conformers works fine with cmd.frame(), but atom-coordinates do not change (still the coordinates of first frame / first mode

[PyMOL] Algorithm for Mesh Generation

2006-06-26 Thread Martin Weisel
Hello everybody, i would like to re-implement the mesh-generating algorithm in Java. Is there a reference paper? If not, how does the algorithm works? I`m particulary interested in generation of nice, nearly equidistant points. Cheers Martin

[PyMOL] identification of residue names

2007-10-04 Thread Martin Weisel
erate('het', 'list.append(resn)') How can I count the occurrence of residues with identical names - especially when they are assigned to the same chain? Cheers, Martin -- Dipl. Bioinf. Martin Weisel Beilstein Endowed Chair for Cheminformatics Institute of Organic Chemi

[PyMOL] movie between frames

2008-07-05 Thread Martin Weisel
Hi there, I loaded a number of cgos into different states using the 'load_cgo' command: cmd.load_cgo(obj1,'cgo1',1) cmd.load_cgo(obj2,'cgo2',2) ... cmd.mplay() produces a nice movie in an endless loop. Is there a possibility to stop the movie once it has reached the last frame (sth. like cmd.mpla