From ccp4@ysbl.york.ac.uk Wed Dec 7 11:52:28 2005 Date: Fri, 08 Jul 2005 08:02:07 +0100 From: Eleanor Dodson Reply-To: e.dodson@ysbl.york.ac.uk To: Alexei Vagin , ccp4gui@dl.ac.uk Subject: Re: [ccp4]: Now molrep wont work with I from the GUI! grrr Ask ccp4gui@dl.ac.uk Procheck and sfcheck are both in validation - I would like to add sfcheck to the end of data processing script, but it needs then to be consistent with SCALA output.. Will talk to you this afternoon. E Alexei Vagin wrote: > But I have 2 questions about ccp4i too. > > 1. Why we can not find name SFCHECK in then list of all programs? > > 2 Why SFCHECK and PROCHECk look like siam twin? > Completely different programs > > A. > > > > On 7 Jul 2005, at 09:32, Eleanor Dodson wrote: > >> But shouldnt it be I SIGI - or I(+) I(-) if you want to consuider >> anom data? >> >> Ie have 3 alternatives? >> E >> >> Alexei Vagin wrote: >> >>> Dear friends, >>> >>> thank you very much. >>> >>> I fixed these bugs. >>> Now sfcheck and molrep use labels: >>> >>> F , SIGF , I , SIGI >>> F(-) , SIGF(-) , I(-) , SIGI(-) >>> >>> You can find correct versions in my home page. >>> >>> Regards >>> Alexei >>> >>> >>> On 4 Jul 2005, at 14:42, Eleanor Dodson wrote: >>> >>>> I guess we need I SIGI AND 'I(+)', 'SIGI(+)', 'I(-)', 'SIGI(-)' >>>> >>>> and similarly for F F(+) F(-) >>>> >>>> What do you mean by FD Alexei? Is it the same as DAMO in other >>>> programs? Eleanor >>>> >>>> >>>> >>>> Stein, ND (Norman) wrote: >>>> >>>>> Hi Eleanor and Alexei >>>>> >>>>> This problem is not specific to the GUI; you get the same result >>>>> if you run from the command line. What has happened is that the >>>>> labels used by the program have changed. They are defined by the >>>>> following data statement in subroutine MTZ2CIF in >>>>> main_molrep_mtz.f (line 1608): >>>>> >>>>> DATA NLPRGI/42/, >>>>> + LSPRGI/'H','K','L','F','SIGF','F(-)','SIGF(-)','FD','PH', >>>>> + 'SIGFD','FPART','PHIPART','PHIB','FOM','FREE','DP','SIGDP', >>>>> + 'ISYM','DUM1','DUM2','DUM3','DUM4','DUM5','DUM6','DUM7', >>>>> + 'DUM8','DUM9','DUM10','IDUM1','IDUM2','IDUM3','IDUM4', >>>>> + 'IDUM5','IDUM6','IDUM7','IDUM8','IDUM9','IDUM10', >>>>> & 'I(+)', 'SIGI(+)', 'I(-)', 'SIGI(-)', 158*' '/ >>>>> >>>>> In older versions of molrep, this used to read >>>>> >>>>> DATA NLPRGI/42/, >>>>> + LSPRGI/'H','K','L','F','SIGF','F(-)','SIGF(-)','FD','PH', >>>>> + 'SIGFD','FPART','PHIPART','PHIB','FOM','FREE','DP','SIGDP', >>>>> + 'ISYM','DUM1','DUM2','DUM3','DUM4','DUM5','DUM6','DUM7', >>>>> + 'DUM8','DUM9','DUM10','IDUM1','IDUM2','IDUM3','IDUM4', >>>>> + 'IDUM5','IDUM6','IDUM7','IDUM8','IDUM9','IDUM10', >>>>> & 'I', 'SIGI', 'I(-)', 'SIGI(-)', 458*' '/ >>>>> >>>>> i.e I and SIGI have been replaced by I(+) and SIG(+) in the list >>>>> of recognised labels. >>>>> If I try editing the latest code to replace I(+) and SIG(I+) by I >>>>> and SIGI, recompile and rerun, I then get the error message >>>>> >>>>> ERROR I+ and I- both must be assigned >>>>> >>>>> So it looks as if the change is intentional. Alexei, can you >>>>> explain why this has been done? Also why does molrep recognise F >>>>> and F(-)? Why not F(+) as well? >>>>> >>>>> Norman >>>>> >>>>> >>>>> -----Original Message----- >>>>> From: owner-ccp4@dl.ac.uk [mailto:owner-ccp4@dl.ac.uk]On Behalf Of >>>>> Eleanor Dodson >>>>> Sent: 01 July 2005 10:27 >>>>> To: ccp4gui@dl.ac.uk; Alexei Vagin >>>>> Subject: [ccp4]: Now molrep wont work with I from the GUI! grrr >>>>> >>>>> >>>>> Failure message: >>>>> >>>>> Data line--- LABIN I=I SIGI=SIGI >>>>> MtzParseLabin: neither label recognised: I I >>>>> MtzParseLabin: neither label recognised: SIGI SIGI >>>>> MOLREP(ccp4)9.0.08: Error in label assignments in LABIN >>>>> Times: User: 0.0s System: 0.0s Elapsed: 0:00 >>>>> >>>>> >>>>> DOC Y >>>>> LABIN I=I SIGI=SIGI >>>>> NOSG 75 >>>>> SURF Y >>>>> NMON 0 >>>>> NP 0 >>>>> NPT 0 >>>>> STICK Y >>>>> >>>>> >>>>> ## This script run with the command ########## >>>>> # molrep PATH_SCR /tmp/ccp4/twinned_551_molrep_ PATH_OUT >>>>> /tmp/ccp4/twinned_551_molrep_ HKLIN >>>>> /y/people/ccp4/projects/insmon/1upp_reindex1.mtz MODEL >>>>> /y/people/ccp4/projects/twinned/1uppA.pdb >>>>> ################################################ >>>>> >>>>> >>>>> >>>>> >>>> >>>> >>> >>> >>> >>> >>> >> >> > > > >