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*To*: ccp4bb@dl.ac.uk*Subject*: [ccp4bb]: Problem with AMORE in a monoclinic space group*From*: Alun Ashton <A.W.Ashton@dl.ac.uk>*Date*: Wed, 7 Mar 2001 14:55:44 +0000*Sender*: owner-ccp4bb@dl.ac.uk

*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** Amore users, Below are details of a possible problem (and fix) with AMORE when searching in a monoclinic space group. This problem is not believed to be unique to ccp4 version 4.1* but is post 3.5*. for complete instructions on fixing the problem please see the CCP4 problems page: http://www.dl.ac.uk/CCP/CCP4/problems.html Many thanks to those who reported the problem and Eleanor for fixing the code and supplying the below message. Alun ________________________________________________________ Alun Ashton, awa@ccp4.ac.uk Tel: +44 1925 603528 CCP4, ccp4@ccp4.ac.uk Fax: +44 1925 603825 http://www.dl.ac.uk/CCP/CCP4/main.html Daresbury Laboratory, Daresbury, Warrington, UK, WA4 4AD ---------- Forwarded message ---------- Reply-To: E.Dodson@ysbl.york.ac.uk There is a bug in Amore which shows itself only when the search is in a monoclinic space group where b is shorter than c. The fix is ???? In an attempt to reduce the amount of memory required we set different limits for Hmax, Kmax and Lmax. The explanation is this: Since the Cheshire cell for a monoclinic space group is 0 to 1/2 along a; 0 to 1/2 along c, and undetermined along b, Amore reindexes the reflection list as h' l' k' where k'=0. Unfortunately the limits on h' k' l' are pre-calculated and did not take the possibility of exchanging k' and l' into account. A new version of the subroutine SETPAK is attached: please substiute etc etc.. C ============================= subroutine setpak(ASP,BSP,CSP,NSMP,drmins) C ============================= C This resets the PACO common block integer id,neq,km,lm,nh,nk,nl,nm,kprt,iecr,ilec,iout,hmm,nts,hm, + klmax real xlam,a,b,c,rbid1,rbid2 c COMMON /ALLFUN/IVERB,ITABB(5),FMINC(5),FMAXC(5),TFACC(5),NSYM, c + NSYMP,RSYM(4,4,96) COMMON /IOPRG/KPRT C COMMON /CELL/A,B,C,ALPHA,BETA,GAMMA C common/simt/ rbid2(153),ibid1(432),neq,nts common/paco/ hm,km,lm,nh,nk,nl,nm C id=((2**30)+(2**30-1))/(2*nsmp+1) c id=((2**30)+(2**30-1))/(2*neq+1) C Needto allow a packing in TRAFUN of half the data resolution. C ie - if RESOL is 2A, then indices for TRAFUN could need 1A grid C drmins is maximum resolution of data; xlamchk = 2.0/(drmins/2.0) xlammax=(id/(asp*bsp*csp))**(1./3) xlam = xlammax C Resmax = d; check if resmax > 1/sqrt(smax) if (xlammax.gt.xlamchk) then Write(6,'(2a,F10.4)') ' Maximum data resolution ', + 'allowing for packing TRANSLATIOn fn could be', 2.0/xlammax xlam = xlamchk end if hmm= int(xlam*asp/2) +1 kmm= int(xlam*bsp/2) +1 lmm= int(xlam*csp/2) +1 C Need a bit of cunning to handle translation limits for monoclinic spacegroups. C Here k and l will be swapped! C recognise them because nsmp = 2 if(nsmp.le. 2) then klmax = max(kmm,lmm) kmm = klmax lmm = klmax end if C Choose a grid divisible by 4 nhh= 2*hmm+1 nkk= 2*kmm+1 nll= 2*lmm+1 nhh = 4*(1+ int(nhh/4)) nkk = 4*(1+ int(nkk/4)) nll = 4*(1+ int(nll/4)) nmm=2*nsmp+1 write(6,2010) + ' Setpak: max resn in As allowed with 32 bit arithmetic=', + 4/xlam, + ' Current "cell" = ', asp,bsp,csp, + ' Symmetry counter set to 2NSMP + 1: =', nmm, + ' Maximum required H K L',hmm,kmm,lmm, + ' Maximum required Grid ',nhh,nkk,nll IF( HM.LT.HMM .OR. KM.LT.KMM .OR. LM.LT.LMM .OR. + NH.LT.NHH .OR. NK.LT.NKK .OR.NL.LT.NLL.OR.NM.LT.NMM) then write(6,'(a,/,a,7I5,/,a,7i5)') + ' Need to reset H K L NM limits', + ' hm km lm nh nk nl nm ',hm,km,lm,nh,nk,nl,nm, + ' hmm kmm lmm nhh nkk nll nmm',hmm,kmm,lmm,nhh,nkk,nll,nmm c call ccperr(1,' Error: Need to reset H K L NM limits') end if HM = HMM KM = KMM LM = LMM NH = NHH NK = NKK NL = NLL NM = NMM return 2010 format(/,a,f10.6,/,a,3F10.3,/,a,I5,/,a,3I5,/,a,3I5) end C My apologies to all. Eleanor Dodson

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