Enhancement request for map formats
Hi, I was wondering if it would be possible to have the choice of generating ccp4 maps in phenix.refine. This type seems to be best compromise so far between compatibility and size. The xplor type ascii maps are 10x the size and do not offer any advantage in a homogeneous OS environment. Converting the maps after the fact is one more step I am trying to eliminate. Cheers Carsten
Hi Carsten, There are licensing issues, unfortunately. We are in somewhat of a holding pattern when it comes to integrating CCP4 libraries. The most compact format for storing map information is the mtz format, which we write along with the xplor maps. Have you looked into computing ccp4 maps using the coefficients in the mtz files? I realize it still as an additional step, but at least you don't have to deal with the size overhead of xplor maps (you can turn off the xplor maps with output.write_maps=False). Ralf
Thanks Ralf, I use map coefficients for coot, but for PyMol presentations I need to have maps, so I have to generate them during the runs. I'll look forward to the licence issues being resolved. Carsten
-----Original Message----- From: [email protected] [mailto:[email protected]]On Behalf Of Ralf W. Grosse-Kunstleve Sent: Tuesday, March 04, 2008 9:27 AM To: [email protected] Subject: Re: [phenixbb] Enhancement request for map formats
Hi Carsten, There are licensing issues, unfortunately. We are in somewhat of a holding pattern when it comes to integrating CCP4 libraries. The most compact format for storing map information is the mtz format, which we write along with the xplor maps. Have you looked into computing ccp4 maps using the coefficients in the mtz files? I realize it still as an additional step, but at least you don't have to deal with the size overhead of xplor maps (you can turn off the xplor maps with output.write_maps=False). Ralf _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb
Hi Carsten, It wouldn't be difficult to provide a utility to compute xplor maps using the coefficients in the mtz file. I.e. you could turn off writing of xplor maps in phenix.refine, then compute selected xplor maps on demand. Would that help? Ralf
Hi Ralf, thanks for the suggestion, but no need to engage in those efforts. The workarounds are trivial and I could poke Warren to support map coefficients if I would be desparate. I was initially just wondering why CCP4 maps are not available as an output option, when CCP4 mtz files are. Since this is a lincense issue, waiting until the lawyers get their act together, is fine with me. Cheers Carsten
-----Original Message----- From: [email protected] [mailto:[email protected]]On Behalf Of Ralf W. Grosse-Kunstleve Sent: Tuesday, March 04, 2008 12:01 PM To: [email protected] Subject: Re: [phenixbb] Enhancement request for map formats
Hi Carsten, It wouldn't be difficult to provide a utility to compute xplor maps using the coefficients in the mtz file. I.e. you could turn off writing of xplor maps in phenix.refine, then compute selected xplor maps on demand. Would that help? Ralf _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb
participants (2)
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Ralf W. Grosse-Kunstleve -
Schubert, Carsten [PRDUS]