Re: [Jmol-users] PDB format replacement

2015-01-30 Thread Robert Hanson
Then mmCIF is perfect for you. Just create one loop like I showed, along with those two necessary header lines. Done. On Fri, Jan 30, 2015 at 8:04 AM, Rolf Huehne wrote: > On 01/29/2015 10:21 PM, Robert Hanson wrote: > > My point was that you can easily create a CIF with Perl or anything else >

Re: [Jmol-users] PDB format replacement

2015-01-30 Thread Rolf Huehne
On 01/29/2015 10:21 PM, Robert Hanson wrote: > My point was that you can easily create a CIF with Perl or anything else > that Jmol will parse *for the information in the ATOM/HETATM/CONECT lines*, > which is what it sounded like you were saying. You did not refer to > specific REMARK records. Some

Re: [Jmol-users] PDB format replacement

2015-01-29 Thread Robert Hanson
My point was that you can easily create a CIF with Perl or anything else that Jmol will parse *for the information in the ATOM/HETATM/CONECT lines*, which is what it sounded like you were saying. You did not refer to specific REMARK records. Some of those are more involved. Basically you just add

Re: [Jmol-users] PDB format replacement

2015-01-29 Thread Rolf Huehne
On 01/29/2015 06:21 PM, Robert Hanson wrote: > I guess it must have to do with what you mean by "etc"?? Maybe I did not > understand your original question: > > > > > > > > > *Hi all, I am looking for a replacement for the PDB format that offers the > same options like predefined atom numbers, atom

Re: [Jmol-users] PDB format replacement

2015-01-29 Thread Robert Hanson
I guess it must have to do with what you mean by "etc"?? Maybe I did not understand your original question: *Hi all, I am looking for a replacement for the PDB format that offers the same options like predefined atom numbers, atom names, residue names etc. after loading into Jmol. But witho

Re: [Jmol-users] PDB format replacement

2015-01-29 Thread Rolf Huehne
On 01/28/2015 08:23 PM, Robert Hanson wrote: > In terms of parsers for *all *the information in an mmCIF file, there are > several out there. I happen to think Jmol's is the best. It's > Java/JavaScript; there are C++ versions as well. Basically, when you load > JSmol, you have a complete CIF pars

Re: [Jmol-users] PDB format replacement

2015-01-28 Thread Robert Hanson
I still don't understand your point, Rolf. mmCIF provides a very simple format -- about as simple as XYZ format, as you can see there in what I sent. You can design it just about any way you like; it's extremely easy to parse with a program and easy to read as a human. Why the griping? XML requires

Re: [Jmol-users] PDB format replacement

2015-01-28 Thread Rolf Huehne
On 01/28/2015 06:58 PM, Robert Hanson wrote: > I think if you believe mMCIF is "horrible" then you should look again. You > can > basically put a standard PDB file straight into it with a simple header > that identifies > the fields. What could be easier than that? -- Same data used twice, though >

Re: [Jmol-users] PDB format replacement

2015-01-28 Thread Robert Hanson
On Wed, Jan 28, 2015 at 11:33 AM, Rolf Huehne wrote: > Hi all, > > I am looking for a replacement for the PDB format that offers the same > options like predefined atom numbers, atom names, residue names etc. > after loading into Jmol. But without the restrictions of the PDB format > regarding at