Hi Alejandro, you may be can do it using CCTBX tools (that come with PHENIX). This will require some simple scripting in Python. Let me know if you are interested and need any help.
Pavel. ----- Original Message ----- From: Alejandro Buschiazzo <ale...@pasteur.fr> Date: Monday, March 8, 2010 5:51 pm Subject: [ccp4bb] LSQ line fit given a set of atomic coordinates To: CCP4BB@JISCMAIL.AC.UK > Dear all, > > I know this can be done with any statistics program, or even by > hand....but, just for practical reasons and having to deal with a > bunch > of pdb's, is there any (CCP4...or eventually other) program > containing > an embedded feature to calculate the best straight line fitting > into a > chosen set of atomic coordinates? > I also need to keep the information of the calculated vectors in a > consistent, comparable way (wrt an orthogonal 3D reference, such as > a > reference unit cell) > > Thanks for any help! > > > > > -- > Alejandro Buschiazzo, PhD > Research Scientist > Laboratory of Protein Crystallography > Pasteur Institute of Montevideo > Mataojo 2020 > Montevideo 11400 > URUGUAY > > Phone: +5982 5220910 int. 120 > Fax: +5982 5224185 >
