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Re: scientific numbers +ciftbx2.6.2

  • Subject: Re: scientific numbers +ciftbx2.6.2
  • From: "Herbert J. Bernstein" <yaya@xxxxxxxxxxxxxxxxxxxxxxx>
  • Date: Sat, 26 Jan 2002 22:54:42 GMT
The problem reported by Doug is fixed in ciftbx_2.6.3 and ciftbx_2.6.4.
The next stable full release should be 2.6.5, later this Spring.  The 2.6.3
and 2.6.4 releases are available from:

    http://www.bernstein-plus-sons.com/software/ciftbx_2.6.3
    http://www.bernstein-plus-sons.com/software/ciftbx_2.6.4

In the meantime, if you want to apply just the change to bring ciftbx up to
2.6.3, the patch is attached.  Please let me know if there are further
problems.
  -- Herbert

*** ciftbx.f    Thu Feb 11 13:31:58 1999
--- ../../ciftbx_2.6.2/ciftbx.src/ciftbx.f      Sun Jun 21 20:55:12 1998
***************
*** 8,17 ****
  C                  |#####|________________________________________________
  C                 ||#####|                 ___________________            |
  C        __/|_____||#####|________________|&&&&&&&&&&&&&&&&&&&||          |
! C<\\\\\\\\_ |_____________________________|&&& 12 Feb 1999 &&&||          |
  C          \|     ||#####|________________|&&&&&&&&&&&&&&&&&&&||__________|
  C                  |#####|
! C                  |#####|                Version 2.6.3 Release
  C                  |#####|
  C                 /#######\
  C                |#########|
--- 8,17 ----
  C                  |#####|________________________________________________
  C                 ||#####|                 ___________________            |
  C        __/|_____||#####|________________|&&&&&&&&&&&&&&&&&&&||          |
! C<\\\\\\\\_ |_____________________________|&&& 16 Jun 1998 &&&||          |
  C          \|     ||#####|________________|&&&&&&&&&&&&&&&&&&&||__________|
  C                  |#####|
! C                  |#####|                Version 2.6.2 Release
  C                  |#####|
  C                 /#######\
  C                |#########|
***************
*** 3116,3122 ****
           character test*22,c*1
           integer*4 m,nchar
           integer*4 ccnt,expn,msin,esin,ndec,ids,nmd
-          integer*4 nms,ned,nef,nes
           double precision numb,sdev,ntemp,mant
           data test /'0123456789+.-()EDQedq '/
  C
--- 3116,3121 ----
***************
*** 3132,3141 ****
           ndec=0
           ids=0
           nmd=0
-          nms=0
-          ned=0
-          nef=0
-          nes=0
           type_='char'
           posdec_=0
           esddig_=0
--- 3131,3136 ----
***************
*** 3202,3227 ****
           goto 400
  C
  340      if(posdec_.eq.0.and.ccnt.gt.0) posdec_=nchar
!          if(c.eq.')' .or. c.eq.' ')  goto 400
!          if(ccnt.eq.3 .and. ned.gt.0) goto 500
!          if(m.gt.13) then
!            if (nef.gt.0) goto 500
!            nef = nef+1
!            ccnt = 3
!            esin = 1
!          else
!            if(ccnt.gt.0) then
!              if (nes.gt.0) goto 500
!              nes = nes+1
!              ccnt = 3
!              esin = 1
!            else
!              if (nms.gt.0) goto 500
!              nms = nms+1
               ccnt=1
               msin=12-m
!            endif
!          endif
  C
  400      continue
  C
--- 3197,3211 ----
           goto 400
  C
  340      if(posdec_.eq.0.and.ccnt.gt.0) posdec_=nchar
!          if(c.eq.' ')  goto 400
!          if(m.gt.13) m = 11
!          if(ccnt.eq.3) goto 500
!          if(ccnt.gt.0) goto 360
           ccnt=1
           msin=12-m
!          goto 400
! 360      ccnt=3
!          esin=12-m
  C
  400      continue
  C
***************
*** 4901,4907 ****
           data diccat_    /' '/
           data tagname_   /' '/
           data prefx      /' '/
!          data tbxver_    /'CIFtbx version 2.6.3 12 Feb 1999'/
           data lprefx     /0/
           data esdlim_    /19/
           data esddig_    /0/
--- 4885,4891 ----
           data diccat_    /' '/
           data tagname_   /' '/
           data prefx      /' '/
!          data tbxver_    /'CIFtbx version 2.6.2 16 Jun 1998'/
           data lprefx     /0/
           data esdlim_    /19/
           data esddig_    /0/


At 4:50 +0000 1/26/02, Douglas du Boulay wrote:
>Hi,
>I was trying to read some numbers using numb_('',val,sig) in ciftbx-2.6.2 and
>struck a glitch with numbers in the format  0.319E+01
>Namely numb_() returns false.
>Replacing the value with  3.19 all works fine.
>
>Quoting from section 1.2 page 2 of the Ciftbx primer plus
>"A number string may be an integer, decimal or scientific notation"
>
>I beleive numbers such as "0.127E-21" are in scientific notation, so I am
>wondering is this a CIF syntax issue, a ciftbx issue , or just
>misunderstanding on my part.
>Obviously I would prefer not to have to reformat these values if I
>can avoid it.
>
>thanks in advance for any guidance.
>Doug


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*   *       INFORMATION SYSTEMS CONSULTANTS
****     P.O. BOX 177, BELLPORT, NY 11713-0177
*   * ***
**** *            Herbert J. Bernstein
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 ***     *
  *   *** 1-631-286-1339    FAX: 1-631-286-1999
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