Hi Tim, a possible way of thinking about this is:
say you have N (=nx*ny*nz) nodes of the grid on which you sampled the map, and the unit cell volume is Vcell, and you are looking at a blob identified at some level. Then the volume of this blob can be defined as Vblob = np*Vcell/N, where np is the number of grid nodes inside the blob. Pavel On Fri, Jul 6, 2012 at 7:30 AM, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Dear Alan, > > do you think the notion of 'volume of a peak' makes sense? You are > probably asking for the number of connected pixels around a local > maximum above a certain threshold - again, not sure whether this is a > useful concept and I am not aware of a program doing this calculation. > > Regards, > Tim > > On 07/06/12 15:40, Andrew Pannifer wrote: > > Hi, Is there a way to ask peakmax to output the volume of each > > electron density peak that it detects (or is there a reasonably > > straightforward way to do this via an alternative command line > > runnable approach?) Cheers, Alan > > > > - -- > - -- > Dr Tim Gruene > Institut fuer anorganische Chemie > Tammannstr. 4 > D-37077 Goettingen > > GPG Key ID = A46BEE1A > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.12 (GNU/Linux) > Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ > > iD8DBQFP9vaLUxlJ7aRr7hoRAi4uAJ4vO3QwPeg4zDIduTKhGgMN1tytXgCguCUr > Jo3h/z4RMXcWFJI9MzMku5A= > =/8p9 > -----END PGP SIGNATURE----- >
