Re: [PyMOL] get_dihedral bottleneck

2009-04-01 Thread Sean Law
ct to get normal PX1=DY12*DZ23-DY23*DZ12; PY1=DZ12*DX23-DZ23*DX12; PZ1=DX12*DY23-DX23*DY12; NP1=sqrt(PX1*PX1+PY1*PY1+PZ1*PZ1); PX1=PX1/NP1 PY1=PY1/NP1 PZ1=PZ1/NP1 PX2=DY43*DZ23-DY23*DZ43; PY2=DZ43*DX23-DZ23*DX43; PZ2=DX43*DY23-DX23*DY43; NP2=sqrt(PX2*PX2

Re: [PyMOL] get_dihedral bottleneck

2009-04-01 Thread gilleain torrance
On Tue, Mar 31, 2009 at 9:45 PM, Sean Law wrote: > the performance is lightning fast.  Can anybody help me improve the overall > performance or suggest an alternative?  Thanks in advance! A kind of alternative would be to use a custom dihedral command, that avoids evaluating selections: def tors

Re: [PyMOL] get_dihedral bottleneck

2009-04-01 Thread Warren DeLano
__ From: Sean Law [mailto:magic...@hotmail.com] Sent: Tuesday, March 31, 2009 1:48 PM To: pymol-users@lists.sourceforge.net Subject: [PyMOL] get_dihedral bottleneck Hi PyMol-Community, I have been looking for a PyMOL command to calculate the ribose sugar pucker information (in DNA) but

[PyMOL] get_dihedral bottleneck

2009-03-31 Thread Sean Law
Hi PyMol-Community, I have been looking for a PyMOL command to calculate the ribose sugar pucker information (in DNA) but have not found anything. Thus, I began writing a simple Python script that is supposed to take a selection, determine whether or not it contains a ribose sugar ring, and t