[PyMOL] detecting the existence of a selection

2003-12-01 Thread Tina Li
Hello, I wonder if there is a quick and simple way of detecting whether a selection exists without triggering any errors. e.g. to check if there are currently any atoms picked (and collect the residue IDs if there is any), I do: cmd.iterate((lb),stored.list.append((resi))) if no atoms were

[PyMOL] transforming all atoms by a matrix

2003-09-29 Thread Tina Li
Hello, I have two questions: 1. I want to superpose object1 and object2 on top of each other, and have derived a rotation matrix to transform object2 by. How do I apply this matrix to all its atoms? Either I parse its PDB coordinates, multiply them by the matrix, and load the object (which can

[PyMOL] getting color of a residue + selecting non-natural residues

2003-09-16 Thread Tina Li
Hello, I have two operations that I want to perform, and am not aware of a simple way (if possible) of doing them. So here it goes: 1. how (if possible) to retrieve the color for a residue as identified in an expression, e.g. resi 9? Note that it's not a range so no multiple answers is possible.

[PyMOL] adding a new external GUI

2003-09-05 Thread Tina Li
Hello, I'm trying to add another external GUI to be positioned at the bottom of the structure window for displaying sequence alignments, with not much luck. Here is what I want and what I've done: Goal: when opening a sequence alignment file in the existing GUI, launch a new GUI at the bottom

[PyMOL] Re: cannot find _cmd module

2003-08-27 Thread Tina Li
understand why it doesn't import that. Anyways, it seems to be up. I guess every time I build PyMOL, I'll have to copy the _cmd.pyd file over. Tina - Original Message - | From: Tina Li t...@bioinformaticssolutions.com | To: pymol-users@lists.sourceforge.net | Date: Mon, 25 Aug 2003 11:57:27 -0400

Re: [PyMOL] Re: cannot find _cmd module

2003-08-27 Thread Tina Li
...@delanoscientific.com To: 'Tina Li' t...@bioinformaticssolutions.com; pymol-users@lists.sourceforge.net Sent: Wednesday, August 27, 2003 2:32 PM Subject: RE: [PyMOL] Re: cannot find _cmd module | Tina, | | Did you do a full installation? After running: | | python setup.py build install | python setup2.py

[PyMOL] cannot find _cmd module

2003-08-25 Thread Tina Li
Hello, Eh, I think this is a rather basic question. So I built PyMOL on Win32, tried to run pymol.bat, which calls python $PYMOL_PATH/modules/pymol/__init__.py, which complained: Traceback (most recent call last): File D:\thli\root\misc\pymol-0.90\modules\pymol\__init__.py, line 92, in ?

[PyMOL] strand representation + free label

2003-08-14 Thread Tina Li
Hello, I'm wondering if it's possible to simulate RasMol-styled strand representation (a number of smooth curves that run parallel to one another along the peptide plane of each residue). I would like something like that to repersent gaps in a structural alignment (i.e. a segment that doesn't

[PyMOL] comprehensive rules for selection-expressions

2003-08-04 Thread Tina Li
Hello, We plan to use PyMOL as the alignment/structure viewer in a protein threading package we developed. Mostly there will be some new features/enhancements on the existing viewer. e.g. - highlight/color by mappings of amino acid porperties (cysteines, charge and hydrophobicity, size,