Re: [ccp4bb] pymol 2.5 GUI font size too small

[Joel Tyndall]

Hi Ursula,

Can you provide some more information?

What OS are you using, Mac, Windows or Linux?
Are you referring to the text in the top window or labels in the graphical 
window?

J

From: CCP4 bulletin board  On Behalf Of Ursula 
Schulze-Gahmen
Sent: Wednesday, 21 July 2021 11:17 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] pymol 2.5 GUI font size too small

I just updated my pymol version to 2.5, which now displays a tiny font in the 
internal GUI. The settings in pymol don't have an option for the GUI font. Does 
anybody have a suggestion on how to change the font size in the pymol GUI in 
version 2.5?

Thanks

Ursula

--
Ursula Schulze-Gahmen, PhD
Staff Research Scientist
The J David Gladstone Institutes
1650 Owens St.
San Francisco, CA 94158
(415) 734 4835




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Re: [ccp4bb] Generate adx code

[Jon Cooper]

Kay's program makes a system call to grep so I think it needs to be run on a 
unix/linux/X machine or virtual machine or to have grep installed on windows, 
which looks possible.

Good luck, Jon.C.

Sent from ProtonMail mobile

 Original Message 
On 20 Jul 2021, 23:36, Murpholino Peligro wrote:

> 1) Are you using the latest beta version of adxv?2) Load the adx file (yes it 
> is an ASCII text file...one for every diffraction image in your working 
> directory) and load also the diffraction image. I also saw the white 
> background after loading the adx file, but after loading the image I got the 
> predictions in blue squares. If the predictions still do not show up, go to 
> view-> predictions and click on the box that says 'show predictions'.
>
> If you have generated the adx files then your generate_adx is ok. Still I am 
> attaching the fortran code ... just in case you wanna try that.
>
> El mar, 20 de jul. de 2021 a la(s) 15:56, Doo Nam Kim (doonam@pnnl.gov) 
> escribió:
>
>> Hello Murpholino,
>>
>> Thank you for your comment and nice screenshot.
>>
>> Can you send me your Fortran code that you used to compile by gfortran as a 
>> text file?
>> That is what I need.
>>
>> Unfortunately, I can't run your generate_adx binary with
>> ./generate_adx: error while loading shared libraries: libgfortran.so.5: 
>> cannot open shared object file: No such file or directory
>>
>> So I need to compile by myself.
>>
>> However, whenever I copied code from
>> https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx
>> directly, compiled binary either results in *.a file or file without any 
>> extension.
>>
>> Even when I manually modified/added extension as .adx, my adxv doesn't show 
>> any real image (nothing but white background like attached).
>> although these result files have numerical values
>> (e.g.
>> 1091 24 10 24 6
>> 505 361 10 3 22
>> 616 296 10 7 19
>> 865 58 11 18 13
>> ...)
>> (as a note, my adxv is loading other .mrcs files well).
>>
>> I assume that whenever I copied code from 
>> https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx
>> some trailing whitespace/carriage returns are copied as well invisibly.
>>
>> Sincerely,
>> Doo Nam
>
> ---
>
> To unsubscribe from the CCP4BB list, click the following link:
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[ccp4bb] pymol 2.5 GUI font size too small

[Ursula Schulze-Gahmen]

I just updated my pymol version to 2.5, which now displays a tiny font in
the internal GUI. The settings in pymol don't have an option for the GUI
font. Does anybody have a suggestion on how to change the font size in the
pymol GUI in version 2.5?

Thanks

Ursula

-- 
Ursula Schulze-Gahmen, PhD
Staff Research Scientist
The J David Gladstone Institutes
1650 Owens St.
San Francisco, CA 94158
(415) 734 4835



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Re: [ccp4bb] Generate adx code

[Murpholino Peligro]

1) Are you using the latest beta version of adxv?
2) Load the adx file (yes it is an ASCII text file...one for every
diffraction image in your working directory) and load also the diffraction
image. I also saw the white background after loading the adx file, but
after loading the image I got the predictions in blue squares. If the
predictions still do not show up, go to view-> predictions and click on the
box that says 'show predictions'.

If you have generated the adx files then your generate_adx is ok. Still I
am attaching the fortran code ... just in case you wanna try that.




El mar, 20 de jul. de 2021 a la(s) 15:56, Doo Nam Kim (doonam@pnnl.gov)
escribió:

> Hello Murpholino,
>
> Thank you for your comment and nice screenshot.
>
> Can you send me your Fortran code that you used to compile by gfortran as
> a text file?
> That is what I need.
>
> Unfortunately, I can't run your generate_adx binary with
> ./generate_adx: error while loading shared libraries: libgfortran.so.5:
> cannot open shared object file: No such file or directory
>
> So I need to compile by myself.
>
> However, whenever I copied code from
> https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx
> directly, compiled binary either results in *.a file or file without any
> extension.
>
> Even when I manually modified/added extension as .adx, my adxv doesn't
> show any real image (nothing but white background like attached).
> although these result files have numerical values
> (e.g.
> 1091 24 10 24 6
> 505 361 10 3 22
> 616 296 10 7 19
> 865 58 11 18 13
> ...)
> (as a note, my adxv is loading other .mrcs files well).
>
> I assume that whenever I copied code from
> https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx
> some trailing whitespace/carriage returns are copied as well invisibly.
>
> Sincerely,
> Doo Nam
>



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! Task: generate .adx files from existing XDS.INP and XDS_ASCII.HKL
!   to be able to visualize where XDS finds/expects reflections
! The latest beta versions of ADXV (from http://www.scripps.edu/~arvai/adxv/) 
! can read these .adx files and display them together with the frames.
! Compilation: save this code as "generate_adx.f90" and compile with e.g.
! gfortran -O -C generate_adx.f90 -o generate_adx
! Then move the resulting binary to /usr/local/bin or ~/bin 
! Usage: go to the directory which has XDS_ASCII.HKL and run generate_adx
!
! Kay Diederichs 6/2009
! 
 implicit none
 integer :: hkl(3),iframe,j=-1,mini=huge(mini),maxi=-huge(maxi),&
nref=0,i,i1,i2,num
 real intensity,sigi,x,y,z
 character :: string*132,frmnam*103,form*6='(i0.0)'
 logical :: back=.true.

100  format(5i5)
101  format(a)

! find out NAME_TEMPLATE_OF_DATA_FRAMES
 open(1,file='XDS.INP',status='old')
   do
 read(1,101,end=98) string
 string=adjustl(string)
 if (string(:29)=='NAME_TEMPLATE_OF_DATA_FRAMES=') then
   frmnam=adjustl(string(30:))
   i1=index(frmnam,'!')
   if (i1>0) frmnam=frmnam(:i1-1)
   if (index(frmnam,'.',back)>index(frmnam,'?',back)) then
 frmnam=frmnam(:index(frmnam,'.',back))//'adx' ! exchange extension
   else
 frmnam=frmnam(:len_trim(frmnam))//'.adx'  ! add extension
   endif
 endif
   end do
 98  close(1)
 print*,'.adx names :',frmnam(:len_trim(frmnam))
! prepare modification of framename
 i1=index(frmnam,'?')
 i2=0
 do i=i1,len_trim(frmnam)
   if (frmnam(i:i)=='?') then
 i2=i
   else
 exit
   endif
 end do
 if (i2==0) stop 'template should contain a ?'
 write(form(3:3),'(i1)') i2-i1+1
 form(5:5)=form(3:3)

! sort XDS_ASCII.HKL by frame number
 print*,'sorting XDS_ASCII.HKL ...'
 call system('grep -v \! XDS_ASCII.HKL | sort -k 8n > temp_adx.sort')
 open(1,file='temp_adx.sort')
 print*,'sorting XDS_ASCII.HKL done'
 
 num=1
 do 
   read(1,*,end=99)hkl,intensity,sigi,x,y,z
   iframe=int(z)+1
   mini=min(iframe,mini)
   maxi=max(iframe,maxi)
   nref=nref+1
   if (mod(nref,num)==0) then
 print*,'working',num
 num=num*2
   endif
   if (iframe/=j) then  ! new frame
 write(frmnam(i1:i2),form) iframe
 if (j/=-1) close(2)
 open(2,file=frmnam)
 j=iframe
   endif
! XDS starts counting at 1, whereas ADXV starts at 0:
   write(string,100) nint(x)-1,nint(y)-1,hkl
   call removeblanks(string)
   write(2,101)string(:len_trim(string))
 end do
 99  print*,'first frame, 

Re: [ccp4bb] Senior scientist crystallographer position at Evotec

[Stephanie Duclos]

Dear CCP4 community,

We still have several crystallographer positions open in our structural biology 
team.
If you are interested, please apply using this link:
https://evotecgroup.wd3.myworkdayjobs.com/Evotec_Career_Site/job/Abingdon/Crystallography-Senior-Scientist_REQ-03307

Best wishes,

Stephanie

[cid:image002.png@01D41934.D23B4340]
Stephanie Duclos, Ph.D.
Team Leader, Structural Biology
+44 (0)1235 44 1548  (Direct)
stephanie.duc...@evotec.com
www.evotec.com

Evotec (UK) Ltd.
114 Innovation Drive,
Milton Park
Abingdon
Oxfordshire
OX14 4RZ, UK



Please find our information on data protection 
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Re: [ccp4bb] Generate adx code

[Murpholino Peligro]

Dear Doo Nam Kim,

I just followed the instructions at the link provided

! gfortran -O -C generate_adx.f90 -o generate_adx
! Then move the resulting binary to /usr/local/bin or ~/bin
! Usage: go to the directory which has XDS_ASCII.HKL and run generate_adx


So you run it, and then open adxv, load the adx files and the cbf files and
that's it.





El mar, 20 de jul. de 2021 a la(s) 10:51, Doo Nam Kim (
4e720d49e642-dmarc-requ...@jiscmail.ac.uk) escribió:

> Dear all,
>
>
> Can I have a working Fortran code for generate_adx?
>
> I copied the code from
> https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx
>
> There are some different lines (than original in website), so I manually
> corrected and then compiled.
> However, generated output files have .a extention (rather than .adx).
>
> Maybe someone can upload working Fortran code for generate_adx
> either to https://bitly.com/
> or attach as my reply here?
>
>
> Sincerely,
> Doo Nam
>
> 
>
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>
> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a
> mailing list hosted by www.jiscmail.ac.uk, terms & conditions are
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>



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generate_adx
Description: Binary data

[ccp4bb] Generate adx code

[Doo Nam Kim]

Dear all,


Can I have a working Fortran code for generate_adx?

I copied the code from
https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx

There are some different lines (than original in website), so I manually 
corrected and then compiled.
However, generated output files have .a extention (rather than .adx).

Maybe someone can upload working Fortran code for generate_adx 
either to https://bitly.com/
or attach as my reply here?


Sincerely,
Doo Nam



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[ccp4bb] Ask The Experts Cryo EM Q Session Weds 7/21

[Nylese, Tara]

We invite you to join the upcoming Ask the Experts Q session on the latest 
Cryo EM technology that is democratizing the once largely inaccessible 
technology. In this session on July 21 at 11 am EDT, Thermo Fisher Scientific 
cryo-EM experts will discuss:

*
The latest data and structures solved with the Tundra Cryo-TEM
*
Assisted automation and other key features that make the Tundra Cryo-TEM easy 
to use for microscopists of all levels

This is the ideal format to ask questions, get answers, and engage with experts 
who can explain the recent technical developments that make the Tundra Cryo-TEM 
a must-have tool for any lab.

Click to 
Register

Best Regards,
Tara
Tara Nylese
Marketing Development Manager, Americas
Life Sciences
Materials & Structural Analysis
Thermo Fisher Scientific
tara.nyl...@thermofisher.com
(845)664-8445

Electron Microscopy Funding Support 
Center
[cid:image003.jpg@01D77D5B.6E48F510]





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Re: [ccp4bb] using chooch

[Marcin Wojdyr]

When I was looking into the calculation of f'/f'' last year I was told
that data assembled by Chantler is more accurate than calculations
based on Cromer-Liberman (used by most of MX programs). Chantler's
data is available here:
https://github.com/xraypy/XrayDB/tree/master/data_sources/chantler/fine
and also here:
https://www.nist.gov/pml/x-ray-form-factor-attenuation-and-scattering-tables
And from this web server:
https://xraydb.xrayabsorption.org/scattering/Br/1000/5/50

On Tue, 20 Jul 2021 at 17:02, Eleanor Dodson
<176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:
>
> Thank you all - excellent solutions and choice can stay unhappy..
>
> On Tue, 20 Jul 2021 at 13:27, Jon Cooper 
> <488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote:
>>
>> Or Bernard's:
>>
>> http://www.ruppweb.org/new_comp/anomalous_scattering.htm
>>
>>
>> Sent from ProtonMail mobile
>>
>>
>>
>>  Original Message 
>> On 20 Jul 2021, 12:45, Tim Gruene < tim.gru...@univie.ac.at> wrote:
>>
>>
>> Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit can 
>> make you happy: there is his excellent server for the anomalous signal for 
>> X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When you 
>> choose Br instead of Grr, you find 
>> http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your 
>> values from the interactive plot 
>> http://skuld.bmsc.washington.edu/scatter/AS_form.html Best, Tim On Tue, 20 
>> Jul 2021 12:28:16 +0100 Eleanor Dodson 
>> <176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > Grr - stuck at home 
>> - what is f' and f' for Br??? > > All nicely tabulated on my desktop but not 
>> here.. > > So use chooch.. > but it grumbles about file name null  > > 
>> How can I make it happy? > Any help gratefully received > > Eleanor > > > 
>> eleanor@wombat cysbfull % chooch -e Br -e 0.92 > 
>> == > chooch-5.0.9 > by 
>> Gwyndaf Evans Copyright (C) 1994--2013 > gwyn...@gwyndafevans.co.uk > > G. 
>> Evans & R. F. Pettifer (2001) > J. Appl. Cryst. 34, 82-86. > 
>> == > > License information > 
>> --- > Chooch comes with ABSOLUTELY NO WARRANTY; for details 
>> > type `chooch -w'. This is free software, and you are > welcome to 
>> redistribute it under certain conditions; > type `chooch -c' for details. > 
>> > You should have received a copy of the GNU General Public License > along 
>> with this program; if not, write to the Free Software > Foundation, Inc., 59 
>> Temple Place - Suite 330, Boston, MA > 02111-1307, USA. > > -e: Atomic 
>> element = Br > -e: Atomic element = 0.92 > Fluorescence scan filename: 
>> (null) > Chooch output > > 
>>  > > 
>> To unsubscribe from the CCP4BB list, click the following link: > 
>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This 
>> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list 
>> hosted by www.jiscmail.ac.uk, terms & conditions are > available at 
>> https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the 
>> Centre for X-ray Structure Analysis Faculty of Chemistry University of 
>> Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A 
>>  To 
>> unsubscribe from the CCP4BB list, click the following link: 
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>> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list 
>> hosted by www.jiscmail.ac.uk, terms & conditions are available at 
>> https://www.jiscmail.ac.uk/policyandsecurity/
>> 
>>
>> To unsubscribe from the CCP4BB list, click the following link:
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>
>
> 
>
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Re: [ccp4bb] using chooch

[Eleanor Dodson]

Thank you all - excellent solutions and choice can stay unhappy..

On Tue, 20 Jul 2021 at 13:27, Jon Cooper <
488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote:

> Or Bernard's:
>
> http://www.ruppweb.org/new_comp/anomalous_scattering.htm
>
>
> Sent from ProtonMail mobile
>
>
>
>  Original Message 
> On 20 Jul 2021, 12:45, Tim Gruene < tim.gru...@univie.ac.at> wrote:
>
>
> Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit
> can make you happy: there is his excellent server for the anomalous signal
> for X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When
> you choose Br instead of Grr, you find
> http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your
> values from the interactive plot
> http://skuld.bmsc.washington.edu/scatter/AS_form.html Best, Tim On Tue,
> 20 Jul 2021 12:28:16 +0100 Eleanor Dodson <
> 176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > Grr - stuck at
> home - what is f' and f' for Br??? > > All nicely tabulated on my desktop
> but not here.. > > So use chooch.. > but it grumbles about file name null
>  > > How can I make it happy? > Any help gratefully received > >
> Eleanor > > > eleanor@wombat cysbfull % chooch -e Br -e 0.92 >
> == > chooch-5.0.9 > by
> Gwyndaf Evans Copyright (C) 1994--2013 > gwyn...@gwyndafevans.co.uk > >
> G. Evans & R. F. Pettifer (2001) > J. Appl. Cryst. 34, 82-86. >
> == > > License information
> > --- > Chooch comes with ABSOLUTELY NO WARRANTY; for
> details > type `chooch -w'. This is free software, and you are > welcome to
> redistribute it under certain conditions; > type `chooch -c' for details. >
> > You should have received a copy of the GNU General Public License > along
> with this program; if not, write to the Free Software > Foundation, Inc., 59
> Temple Place - Suite 330, Boston, MA > 02111-1307, USA
> .
> > > -e: Atomic element = Br > -e: Atomic element = 0.92 > Fluorescence scan
> filename: (null) > Chooch output > >
>  >
> > To unsubscribe from the CCP4BB list, click the following link: >
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This
> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing
> list hosted by www.jiscmail.ac.uk, terms & conditions are > available at
> https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of
> the Centre for X-ray Structure Analysis Faculty of Chemistry University of
> Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A
>  To
> unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This
> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing
> list hosted by www.jiscmail.ac.uk, terms & conditions are available at
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> --
>
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>



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[ccp4bb] Job opening: Computational Crystallographer

[Esko Oksanen]

  Dear Colleagues,

  I would like to bring to your attention a job opening at the Data Management 
and Software Centre fo the European Spallation Source in Copenhagen, Denmark.

  In this role your main responsibility will be the design and development of a 
data processing pipeline optimized for the ESS instrument NMX, which is 
optimized for neutron macromolecular crystallography. New methods will be 
developed in close collaboration with Prof. Ulf Ryde’s group at Lund University 
(https://www.teokem.lu.se/people/seniors/ryde/), the NMX instrument team at ESS 
(https://ess.eu/instruments/nmx), and colleagues at DMSC.

  Please apply at:  
https://web103.reachmee.com/ext/I003/307/job?site=5=UK=81c6ac3b129d9934819125b0bee9b3b9=https://europeanspallationsource.se/=https://europeanspallationsource.se/vacancies_id=1279.

  If you have any questions please contact either myself or Thomas Holm Rod 
(thomas.holm...@ess.eu)

  Best regards,
  Esko



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Re: [ccp4bb] using chooch

[Jon Cooper]

Or Bernard's:

http://www.ruppweb.org/new_comp/anomalous_scattering.htm

Sent from ProtonMail mobile

 Original Message 
On 20 Jul 2021, 12:45, Tim Gruene wrote:

> Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit can 
> make you happy: there is his excellent server for the anomalous signal for 
> X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When you choose 
> Br instead of Grr, you find 
> http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your values 
> from the interactive plot 
> http://skuld.bmsc.washington.edu/scatter/AS_form.html Best, Tim On Tue, 20 
> Jul 2021 12:28:16 +0100 Eleanor Dodson wrote: > Grr - stuck at home - what is 
> f' and f' for Br??? > > All nicely tabulated on my desktop but not here.. > > 
> So use chooch.. > but it grumbles about file name null  > > How can I 
> make it happy? > Any help gratefully received > > Eleanor > > > 
> eleanor@wombat cysbfull % chooch -e Br -e 0.92 > 
> == > chooch-5.0.9 > by 
> Gwyndaf Evans Copyright (C) 1994--2013 > gwyn...@gwyndafevans.co.uk > > G. 
> Evans & R. F. Pettifer (2001) > J. Appl. Cryst. 34, 82-86. > 
> == > > License information > 
> --- > Chooch comes with ABSOLUTELY NO WARRANTY; for details > 
> type `chooch -w'. This is free software, and you are > welcome to 
> redistribute it under certain conditions; > type `chooch -c' for details. > > 
> You should have received a copy of the GNU General Public License > along 
> with this program; if not, write to the Free Software > Foundation, Inc., 59 
> Temple Place - Suite 330, Boston, MA > 02111-1307, USA. > > -e: Atomic 
> element = Br > -e: Atomic element = 0.92 > Fluorescence scan filename: (null) 
> > Chooch output > > 
>  > > 
> To unsubscribe from the CCP4BB list, click the following link: > 
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This 
> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list 
> hosted by www.jiscmail.ac.uk, terms & conditions are > available at 
> https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the 
> Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna 
> Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A 
>  To 
> unsubscribe from the CCP4BB list, click the following link: 
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Re: [ccp4bb] using chooch

[Tim Gruene]

Dear Eleanor,

not sure how to make Chooch happy, but maybe Ethan Merrit can make you
happy: there is his excellent server for the anomalous signal for X-ray
scattering at http://skuld.bmsc.washington.edu/scatter/

When you choose Br instead of Grr, you find
http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your
values from the interactive plot
http://skuld.bmsc.washington.edu/scatter/AS_form.html

Best,
Tim


On Tue, 20 Jul 2021 12:28:16 +0100 Eleanor Dodson
<176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:

> Grr - stuck at home - what is f' and f' for Br???
> 
> All nicely tabulated on my desktop but not here..
> 
> So use chooch..
> but it grumbles about file name null 
> 
> How can I make it happy?
> Any help gratefully received
> 
> Eleanor
> 
> 
> eleanor@wombat cysbfull % chooch -e Br -e 0.92
> ==
>  chooch-5.0.9
>   by Gwyndaf Evans Copyright (C) 1994--2013
>  gwyn...@gwyndafevans.co.uk
> 
> G. Evans & R. F. Pettifer (2001)
>J. Appl. Cryst. 34, 82-86.
> ==
> 
> License information
> ---
> Chooch comes with ABSOLUTELY NO WARRANTY; for details
> type `chooch -w'.  This is free software, and you are
> welcome to redistribute it under certain conditions;
> type `chooch -c' for details.
> 
> You should have received a copy of the GNU General Public License
> along with this program; if not, write to the Free Software
> Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA
> 02111-1307, USA.
> 
> -e: Atomic element = Br
> -e: Atomic element = 0.92
> Fluorescence scan filename: (null)
> Chooch output
> 
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
> 
> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a
> mailing list hosted by www.jiscmail.ac.uk, terms & conditions are
> available at https://www.jiscmail.ac.uk/policyandsecurity/



-- 
--
Tim Gruene
Head of the Centre for X-ray Structure Analysis
Faculty of Chemistry
University of Vienna

Phone: +43-1-4277-70202

GPG Key ID = A46BEE1A



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pgpzvxAubn1Ap.pgp
Description: OpenPGP digital signature

[ccp4bb] using chooch

[Eleanor Dodson]

Grr - stuck at home - what is f' and f' for Br???

All nicely tabulated on my desktop but not here..

So use chooch..
but it grumbles about file name null 

How can I make it happy?
Any help gratefully received

Eleanor


eleanor@wombat cysbfull % chooch -e Br -e 0.92
==
 chooch-5.0.9
  by Gwyndaf Evans Copyright (C) 1994--2013
 gwyn...@gwyndafevans.co.uk

G. Evans & R. F. Pettifer (2001)
   J. Appl. Cryst. 34, 82-86.
==

License information
---
Chooch comes with ABSOLUTELY NO WARRANTY; for details
type `chooch -w'.  This is free software, and you are
welcome to redistribute it under certain conditions;
type `chooch -c' for details.

You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.

-e: Atomic element = Br
-e: Atomic element = 0.92
Fluorescence scan filename: (null)
Chooch output



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