[Jmol-users] RE: Jmol-users digest, Vol 1 #667 - 2 msgs

2005-05-02 Thread Jennifer L. Muzyka
This is excellent, many thanks for starting this work. You might want to touch bases with Henry Rzepa (Imperial) who I think does read this list. He had a project a while back to do something similar. A quick question the data files have the extension .bak is this correct? I thought jcamp were

Re: [Jmol-users] RE: Jmol-users digest, Vol 1 #667 - 2 msgs

2005-05-02 Thread Bob Hanson
Jennifer, So did you figure out to include integration information in these? I'm hoping you are considering the reading of an independent integration file intrng in Bruker format. These are super simple. Just: P 0 1.200 1.456 2.400 3.000 ... The first line is to be ignored. The next lines are just