Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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


=====================================================
****                BERNSTEIN + SONS
*   *       INFORMATION SYSTEMS CONSULTANTS
****     P.O. BOX 177, BELLPORT, NY 11713-0177
*   * ***
**** *            Herbert J. Bernstein
  *   ***     [email protected]
 ***     *
  *   *** 1-631-286-1339    FAX: 1-631-286-1999
=====================================================

Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.

Useful links