-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Pavel,
that's probably how I'd program it, too. Still I am not aware of an existing (command line) program which does that, and I am not sure of its benefit from a users point of view. I can imagine that many programs internally make use of the 'blob' volume for various purposes. Cheers, Tim On 07/06/12 17:01, Pavel Afonine wrote: > 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: > > 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/ iD8DBQFP9v+qUxlJ7aRr7hoRAmEGAKDlWqKmeL3Woq3RG2kLdH+KMjue6ACgruAg 8Jy2MOq1OigufOsO+ud/uJQ= =tBk4 -----END PGP SIGNATURE-----
