Re: [ccp4bb] LSQ line fit given a set of atomic coordinates

2010-03-09 Thread Pavel Afonine
: [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 > handbut, just for practical reasons and having to deal with a > bunch > of pdb's, is there any (CCP

Re: [ccp4bb] LSQ line fit given a set of atomic coordinates

2010-03-09 Thread Alejandro Buschiazzo
Thank you Francois, yes, indeed, gnuplot would do the job : what I am looking for is some type of tool in a program already designed to handle PDBs (so you can go easily and look at which atoms you're selecting, save vector coordinates with reference to selected unit cell parameters, etc) does

Re: [ccp4bb] LSQ line fit given a set of atomic coordinates

2010-03-09 Thread Francois Berenger
Alejandro Buschiazzo wrote: Dear all, I know this can be done with any statistics program, or even by handbut, 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 straig

[ccp4bb] LSQ line fit given a set of atomic coordinates

2010-03-08 Thread Alejandro Buschiazzo
Dear all, I know this can be done with any statistics program, or even by handbut, 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 chose