Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread Bob Hanson
ah, one more comment. I don't have CIF set up yet for nonfractional coordinates. I guess I had better do that. [EMAIL PROTECTED] wrote: >On Fri, September 8, 2006 2:12 pm, G. Jones wrote: > > >>PDB is fine, I don't know the format of cif files but if I did, or if you >>know a link where I

Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread Bob Hanson
also _symmetry_space_group_name_H-M 'P 1' is necessary for propagating to multiple unit cells. [EMAIL PROTECTED] wrote: >On Fri, September 8, 2006 2:12 pm, G. Jones wrote: > > >>PDB is fine, I don't know the format of cif files but if I did, or if you >>know a link where I can find it then th

Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread rgb
On Fri, September 8, 2006 2:12 pm, G. Jones wrote: > PDB is fine, I don't know the format of cif files but if I did, or if you > know a link where I can find it then that would be fine to. CIF files are very easy to write since they are free-format in a dataname datavalue style with not very many

Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread G. Jones
PDB is fine, I don't know the format of cif files but if I did, or if you know a link where I can find it then that would be fine to. On Sep 8 2006, Bob Hanson wrote: >re recent message -- can you make do with PDB files? Or, changing XYZ >files to CIF files would be quite easy, although I don't

Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread Bob Hanson
re recent message -- can you make do with PDB files? Or, changing XYZ files to CIF files would be quite easy, although I don't know of anyone who is doing this. All you do is add a short header and a little trailer line. You could just add the appropriate symmetry information as "boilerplate" a

Re: [Jmol-users] PDB and crystallography

2006-09-08 Thread G. Jones
What I am interested in (which I currently use a bit of fortran to do) is taking a set of coordinates(absolute or fractional) and unit cell vectors and repeating them periodically. It would just be handy in jmol when making images or examining a structure to either click on a button or type in t

[Jmol-users] PDB and crystallography

2006-09-08 Thread Bob Hanson
Q1: Is there interest in Jmol reading unit cell/symmetry information from PDB files and working with that? (Or is CIF sufficient?) Q2: Is there interest in being able to take any Cartesian data set, indicating a unit cell and space group, and then being able to apply symmetry to that? B