GSAS/EXPGUI use on Mac and Linux

ible. Brian ******** Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Section Head for Scientific Software Advanced Photon Source 9700 S. Cass Ave, Bldg. 401/B4192work cell: 630-327-8426 Argonne National Laboratory Argonne,

Re: CIF file conversion

Feb 25, 2010, at 6:31 AM, r.m.wil...@qmul.ac.uk wrote: > A quick question: does anyone know of any programs that will convert > CIF data into a GSAS readable EXP file format? **** Brian H. Toby, Ph.D.

Re: diffraction patterns or spectra

diffraction patterns are often referred to as diffraction spectra. But we all know that diffraction is not a spectroscopic technique. A spectrum refers to a wavelength-dispersive measurement, while CW diffraction is spatially resolved. Either diffraction pattern or diffractogram is the ch

Re: conversion

BT1 files were never intended for outside distribution. Brian **** Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Section Head for Scientific Software Advanced Photon Source 9700 S. Cass Ave,

Re: non-bond distances with esd in GSAS/EXGUI

output file from DISAGL, but there are only distances between "chemical bonds". can i specify a given atom pair for distance calculation? many thanks in advance best regards stephen ******** Brian H.

Re: about background substraction

ery useful thing to know. Brian ******** Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Materials Characterization Group Leader Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work

Re: UVW

). Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Materials Characterization Group Leader Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 Argonne National Laboratory secretary (Marija): 630-252-5453 Argonne, IL

Re: GSAS data formats

n't say... Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: matthew.row...@csiro.au *********

background subtraction R values

use a Rietveld code that will accept "xye" input, as Pam pointed out. Brian ******** Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Materials Characterization Group Leader Advanced Photo

Re: Rietveld: U,V,W

le terms to ones used in FullProf, I'd be interested to get those relationships into CMPR; I am not sure if the scaling is only between centidegrees**2 and degrees**2.) Brian ******** Brian H. Toby, Ph.D.

Re: GSAS bond angle reconstraints

can use the dummy atom in the constraint. This should work, but I have not tried it. Brian Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source

Re: unit cell size limitation in GSAS?

orea.ac.kr *** ******** Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 Argonne National

Re: confusion about some GSAS parameters

On Aug 7, 2008, at 12:02 PM, [EMAIL PROTECTED] wrote: So, for the case of a brag brenteno diffractometer without any monochromator, will the value for POLA should be fixed to zero?? There are two GSAS polarization models (read the manual!), but my recollection is that for IPOLA=0, P

Re: correlation matrix interpretation

riables are? regards -- Heriot-Watt University is a Scottish charity registered under charity number SC000278. Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg.

Re: 1/Yo**2 weighting scheme in Rietveld refinement

On Mar 14, 2008, at 5:41 AM, Franz Werner wrote: w=1/Yo**2 [weighting] is proposed ("By using the new weighting scheme, the accuracy of positional parameters of the test sample was significantly improved relative to the weight function 1/Yo, which weights the medium and strong intensities m

Re: Graphic superposition of crystal structures

On Jan 17, 2008, at 4:04 PM, Franz Werner wrote: Does anyone know a free program capable of overlaying crystal structures? The DRAWxtl program has some capabilities for this -- see the frame command. http://home.att.net/~larry.finger/drawxtl/ Brian

Re: Crystallography/MS Word Question: 3 bar

On Jan 14, 2008, at 4:36 AM, Holger Kohlmann wrote: try the font Arial Overlined, but make sure to install it on any computer you use. I once gave a talk with the title "1 bar", written in Arial Overlined. Of course, the computer in the lecture hall did not have that font, which turned the

Crystallography/MS Word Question: 3 bar

I have heard that there are several ways to create a 3 with an over- bar symbol (as would be used for space group R -3 c, for example) in Micro$oft Word, but none are convenient. I know how to do this with the equation editor. Can anyone contribute any better choices? Brian

Re: question about PowPref, GSAS

Choice of space group origin will affect the computation of intensities but not which reflections are included in the pattern, so that is not the problem. The fact that the 222 reflection shows up in reflist makes it seem likely to me that you do not have the space group input correctly.

Re: question about PowPref, GSAS

mnia prevention. Brian ******** Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 A

Re: inclusion of organic template with GSAS

good enough or should I try the rigid unit option (which does not look trivial, any good link discussing this option?) Thanks for your help. Regards, Ramdas Pophale. Brian H. Toby, Ph.D.office

Re: GSAS on Windows Vista

On Nov 27, 2007, at 7:48 AM, Davide Levy wrote: I am changing PC and I would like to know if there are problem to run GSAS-EXPGUI with Windows Vista. I have heard reports of problems with running the self-installer. This probably requires use of a sys admin account on Vista (and probably o

Re: Difference Fourier Map/GSAS

On Nov 22, 2007, at 11:30 AM, Telepeni Irvin wrote: Thanks for your reply, that must be the explanation, but I am not quite sure of how to filter these sites from those of interest (since I dont know where they are)? I could just try all of them but I am sure that's not the ideal method. W

Re: Difference Fourier Map/GSAS

permitted by UK legislation. Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327

Re: Kapton capillaries

Could someone please suggest a source for purchasing kapton capillaries? A search on the internet drew a blank. Try polyimide rather than kapton. We have used MicroLumen as a vendor: http://www.microlumen.com/ Brian

Re: Instrumental parameter file

group should be able to manage the cost of a single-seat license; cost compares favorably to the student-discounted price for many commonly used software packages. Brian Brian H. Toby, Ph.D

Re: Is it possible in GSAS to control the value of certain parameters in a

Re: Is it possible in GSAS to control the value of certain parameters in a... For example, Uiso>0, 0 No. Nor would you want to do this. When Uiso or Occupancy refine to non-physical numbers (particularly with neutron data) there is a implicit message that your model is not fitting your data

Re: Scientific Software and cites

On Mar 25, 2007, at 12:58 AM, Simon Billinge wrote: Is it possible to get ISI to index the citations to papers published in the "Computer Program Abstracts" section of J. Appl. Crystallogr.? I think that JAP has responded to this: in the current notes for authors, the "Computer Program Abstr

[Fwd: [ccp4bb] Nature policy update regarding source code]

Begin forwarded message: From what I have read on Nature Methods decision then if the journals of J. Applied Cryst and Acta Cryst were to go down the same path then 2000 plus users of TOPAS and TOPAS-Academic would be without a means of reading peer reviewed articles on the algorithms used

Re: Absorption in expgui

advance. Jo ******** Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 Argonne National Laboratory secretary (Marija): 630-252-5453 Argonne,

Re: Exporting GSAS powplot data

Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 Argonne National Laboratory secretary (Marija): 630-252-5453 Argonne, IL

Announcement: GSAS-II Workshop May 10-11, 2007

would like to present. ******** Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426 Argonne National Laboratory secretary

Powder Diffraction In Q-Space: plotting CIFs

DDL3. The pdDMG needs a new chair willing to take pdCIF into the next decade. I think I have paid my dues. I will not make any (more?) enemies by suggesting suitable candidates. Brian ******** Brian H. Toby, Ph.D.

Re: Powder Diffraction In Q-Space

rted WYSIWYG to XMGRACE or as a .csv file. Brian **** Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced Photon Source 9700 S. Cass Ave, Bldg. 433/D003

new GSAS/EXPGUI release for Mac OSX (Intel & PPC)

I'd like to announce two new GSAS/EXPGUI releases for Macintosh computers running OSX 10.4 (not 10.3) that bring the Mac up-to-date with the April 2006 release of GSAS for Windows and Linux. There is a release for older Macs with PowerPC CPUs (G4/G5). This version completes the GSAS test su

Re: scale factor

, but I will never fix the scale factor, since that is completely arbitrary in almost all experiments. Brian Brian H. Toby, Ph.D.office: 630-252-5488 Materials Characterization Group Leader, Advanced

Re: GSAS: Linux install

s the command line -is there a GUI front?I can not find the ./cshrc file either? Is that particular to Red Hat or am Imissing something?Is there an uptodate binary or rpm version at all and 64 bit?Kind regardsWilliam Bisson  Br

Re: GSAS question: Profile function 4 for lab. diffractometers

To the best of my knowledge there is nothing in Peter Stephen's model for anisotropic strain broadening that is tied to a data collection geometry. It should be appropriate for all types of diffraction data. Brian On Oct 23, 2006, at 5:12 AM, Franz Werner wrote: Is it justified to use GSAS'

Re: Question

I had to think for a bit: the Fourier transform of a sum is equal to the sum of the terms transformed individually, so the G(r) for a mixture is the weighted sum of G(r) for the components. BrianOn Sep 27, 2006, at 9:05 AM, Andy Fitch wrote:        We have a question about pdf analysis. If my sampl

Re: Dummy histograms

(number 227938)   Brian H. Toby, Ph.D.                            office: 630-252-5488Materials Characterization Group Leader, Advanced Photon Source9700 S. Cass Ave, Bldg. 433/D003             work cell: 630-327-8426     Argonne

Re: Uiso constraints

note in a publication). My usual cure is to set all Uiso values to reasonable numbers (depending on the type of material, temperature, etc.), refine the background, then fix the background and refine the Uiso values.Brian ******** Brian H.

Re: GSAS ESD/STD conversion

ons.BTW, I would be surprised if FullProf does not have a way to input intensities with uncertainties rather than assuming intensities are counts.Brian ******** Brian H. Toby, Ph.D.                            office: 630-252-5488Materia

Re: Converting .RAW file to correct format in GSAS

On Jun 20, 2006, at 10:37 AM, [EMAIL PROTECTED] wrote:I am trying to import a histogram which is in the .RAW format into GSAS. I am having problems converting this into the correct format for GSAS. The error says permission denied. How can I solve this problem and/or get a permission to convert suc

Re: R factors GSAS

825 - 43 / -20<<mailto:[EMAIL PROTECTED]>>  ******** Brian H. Toby, Ph.D.                            office: 630-252-5488Materials Characterization Group Leader, Advanced Photon Source9700 S. Cass Ave, Bldg. 433/D003             work cell: 630-327-8426     Argonne National Laborat

Re: CIFs for powder diffraction/Software testing

Brian H. Toby wrote: At present, to my knowledge, there is exactly one program that can be used to read & plot powder diffraction data from these CIFs: pdCIFplot This turns out to be wrong. CMPR can also do this (http://www.ncnr.nist.gov/xtal/software/cmpr/). My apologies to the author of

CIFs for powder diffraction/Software testing

ov/pub/cryst/cif/ciftools.dmg (Mac) ftp://ftp.ncnr.nist.gov/pub/cryst/cif/ciftools_Linux.tar.gz (Intel-Linux) ftp://ftp.ncnr.nist.gov/pub/cryst/cif/ciftools_SGI.tar.gz (MIPS-IRIX) (Also on CCP14). Brian ******** Brian H

Re: Rf values in GSAS

Run program rfactor. You get the choice of computing on F**2 or F. Brian Does anyone know any way of extracting Rf values from a GSAS powder data refinement? I can't find any mention of it in the manual.

Re: GSAS - R(free) sampling factor and seed

The idea for R(free) comes from protein crystallography and is a good one for folks who have more data than they need. This is commonly true of macromolecular work, but this is rarely true in powder work. The gist of R(free) is this: rather than look at the agreement between reflections *that y

Re: Rigid body constraints on perovskite structured materials

As per Brian Toby's advice on using strong restraints instead of rigid bodies. My advice was to use restraints (soft constraints) together with rigid bodies, although, restraints on both bond distances and angles can be an alternate strategy. Brian

Re: A question about stacking faults

wrote: Are there anybody experienced in stacking faults? Please help me! Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563 voice: 301-975-4297

Windows GSAS+EXPGUI *now* updated

Friends, My previous e-mail stated that the combined GSAS/EXPGUI distribution had been updated for all four supported platforms. This was wrong. I just discovered that the updated Windows version did not get onto the webserver until a few minutes ago (my fault). My sincere apologies to all

Updates to GSAS+EXPGUI

Friends, A new and updated combined release of GSAS & EXPGUI is now available on all platforms (Windows , LINUX/SGI , or Mac OS X

Re: Ca, Sr-chabazite

Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaithersburg

Re: back loading / texture effects

So in the end when someone is selling you a spinning attachment for a Bragg-Brentano instrument because it help reducing texture effects, it is a lie The main reason to spin a sample is to improve particle counting statistics, so that the intensities are not dominated by a small number of crys

Re: Conversion software available?

(f' & f") will not be computed correctly. Brian I am looking for software that can convert the x-ray diffraction data of one radiation source to the other. ******** Brian H. Toby, Ph.D.Leader, Crysta

Re: Rietveld refinement and PDF refinement ?

Alan, But if you refine the full data with the same model, can there really be any fundamental difference, if in one case you simply do a Fourier transform to real space ? in Rietveld refinement we throw away the non-Bragg peak data, where-as with PDF all scattering is included. It is f

Re: PDF-4

the new PDF-4 Database, is public, and if there is a database access tool for LINUX/UNIX systems? thank you in advance, Friedrich -- **** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED]

Re: EXPGUI updates?

ersonal.psu.edu/mjg301/ == -- ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8563 voice: 301-975-4297 National Institute of Standards & Te

Re: Next Endeavour version without Hofmann potential

I have to agree with Vincent that I find aspects of CCDC's apparent actions troubling and warrant discussion even if all parties reach a happy agreement behind closed doors. If the CCDC claims partial ownership of everything derived from their database then how far does that go? Can they preven

Re: newbie in Refinement

ank you for your advanced *Riza Iskandar* *Jl. Cinere Raya No 31* *Depok, Jawa Barat* *16514* *Indonesia* -- ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research

CIF files input to GSAS

ing 127 Reber Building, University Park, PA 16802 U.S.A. The Pennsylvania State University http://www.personal.psu.edu/mjg301/ == -- ******** Brian H. Toby, Ph.D.Leader,

no new EXPGUI yet

Dr. K. Selvaraj wrote: Dear Brian Is there a latest version of EXPGUI ? Thanks I am trying to find some free time to track down a few EXPGUI bugs. Once they are caught, I'll put together a new release of EXPGUI combined with the latest version of GSAS for windows. After that, then Mac OSX, Linu

Re: Fixing parameters in GSAS

Nope -- EXPGUI does not handle the Fix option (yet). Brian Peter Zavalij wrote: The easiest way is to use EXPGUI graphic user interface by Brian Toby. Peter Zavalij -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Sent: Thursday, April 22, 2004 5:05 AM To: [EMAIL PROT

Re: GSAS information (anisotropic microstrain)

e indeed - under certain circumstances and restrictions to the parameters - a physical meaning, e.g. concentration fluctuations can show up like this, and the type of anisotropy constitutes a special case of the Stephens model. Best regards Andreas Leineweber Brian H. Toby wrote: My advic

Re: GSAS information (anisotropic microstrain)

My advice on this question is that one should not use this approach. The Stephens formalism, coded in profile type 4, is better founded by theory. See the GSAS manual and reference to Peter Stephen's J. Appl. Cryst paper from a few years back. Brian Christophe Chabanier wrote: Hello everybody,

Note to software designers

meters is greatly reduced. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards

Re: Instument parameter file

[EMAIL PROTECTED] wrote: > Please remove me from the mailing list-thank you I seem to provoke the above response every time I post to the list... Anyway, to the Inst parm subject, I suggest to GSAS users that they print out the e-mail message from Bob and staple it to the back of their well-worn

Re: Rietveld question - GSAS/EXPGUI

ff, and very likely the density and stoichiometry will be way wrong as well. So, those are good things to check as well. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Cent

Re: RIET:STX:Latest IUCr Commission on Powder Diffraction Newsletteron-line

Lachlan M. D. Cranswick > Collaborative Computational Project No 14 (CCP14) > for Single Crystal and Powder Diffraction > Birkbeck University of London and Daresbury Laboratory > Postal Address: CCP14 - School of Crystallography, > Birkbeck College, > Malet Street,

Re: GSAS and R(F**2)

am 2 Type PXC Nobs= 602 R(F**2) = 0.0507 > > I would know if it is possible to build a global R(F**2), for example > > {R(F**2)[1] x Nobs[1] + R(F**2)[2] x Nobs[2]} / {Nobs[1] + Nobs[2]} = 0.0518 > > or some other procedure > > Thank you very much > Riccardo

latest GSAS version: for SGI and Linux

u what to do. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847

Re: spherical harmonics in GSAS question

-- > Sergey Ushakov > > post-doc > University of California at Davis > Thermochemistry Facility > Dept. of Chem.Engr.&Mat.Sci. > One Shields Ave., Davis, CA 95616 > ph 530/754-5863 > fax 530/752-9307 -- ********

Re: Resolution in powder diffraction

by different techniques, e.g. > time-of-flight neutron vs. constant wavelength X-ray? > > I'd be really grateful to hear from anyone with thoughts on this issue. > > All the best, > > Neil Hyatt. -- Brian

Re: new GSAS (EXPGUI)

t; Linux release. ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaither

Re: Hamilton's test

y = mx + b" to a fit using "y = m cos(x)". Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297

Neutron diffraction with boron

for the NIST reactor has been postponed until our scheduled upgrade in August. We plan to resume operations in about 2 weeks. ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center

Re: new GSAS

33MHz/128Mb laptop. > 5) The distribution kit does not include PC-GSAS.EXE as it fails badly on > WinNT/2000. The QBASIC routine gsas.bas & gsas.bat work fine. Don't tell > Bill G. but I included a old copy of qbasic. > 6) Pay special attention to the README as the installation in

Re: GSAS profile #4 FWHM

e one-phase option in REFLIST prints a list of reflections and their FWHM. This may be a better way to solve your problem. Brian Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Cente

EXPGUI update

to EXPGUI. Please write to me directly. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of

EXPGUI bug (was Win-GSAS question/problem)

ame -- but tell me not to put you on the list. After I get some feedback on the impact of these changes, the "stable" EXPGUI version will be updated. Happy Hannuka, Christmas, Ramadan, Diwali, Kwanzaa or whatever, Brian *

more ranting on databases

> The question "who really possess the copyright" of such data > mainly produced at academic research institutions has no > clear answer. Not so. I am no expert on copyright laws, but I do believe one can obtain copyright protection on a collection of information, even if the contents are in the

Re: Natrite - Na2 CO3

Users who bypass paying their share put a larger burden on the folks who play by the rules and by doing so could endanger the future of the product. Brian (These are my opinions and do not represent NIST) ******** Brian H. Toby, P

Re: Natrite - Na2 CO3

Uwe Kolitsch wrote: > (by the way, the ICSD costs only 500 US dollars per year). A company such as USG would not be able to lease the ICSD at the $500 academic price. I no longer remember the for-profit price, but it is significantly more. However, these prices cover the cost of tabulating the da

Re: Thermal Parameters and Occupancies

adfield Building > Mappin Street > Sheffield > S1 3JD > > Telephone: 0114 222 6013 > E-mail: [EMAIL PROTECTED] -- Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NI

Re: SRMs 640c & 660a

sically differ, both with respect to impurities and with respect to processing, one would expect their lattice constants to differ, too. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED]

Re: mixing parameter

the > mixing paramter eta in a pseudo-Voigt function with GSAS? > > - Holger Kohlmann -- ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 856

Re: Powplot problems with NT

e to Linux. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Techno

Re: Lp correction in GSAS

n your results. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847

EXPGUI, a graphical user interface for GSAS

Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaithersburg, MD 20899-8562

IUCr policy statement on STAR/CIF

..] > > [3] DDL: is a language used in a data dictionary to define data > items in terms of "attributes". Dictionaries currently > approved by the IUCr, and the DDL versions used to > construct these dictionaries, are l

[Fwd: Announcing a new discussion list for developers of CIF software]

The discussion list described below will be of interest to anyone wishing to develop software that reads or writes CIF files. (I sure hope there are at least a few people in the powder community who fit that description.) Brian > Announcing a new discussion list for developers of CIF software. >

Re: Kalpha2

gle crystal. Could someone please elaborate? Thanks, Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 N

Re: Asymmetry

iscusses peak asymmetry in > low angle X-ray powder diffraction data? ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4

Re: New version of PC-GSAS

Bob, Hurray! Are you including tcldump & exptool in your distributions? If not, could you at least compile them as you do each platform? Let me know anything I can do to help. Brian

CMPR for Windows and UNIX

Brian Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technology FAX: 301-921-9847Gaithersburg, MD 20899-8562

Re: RIET: Re: [sdpd] Re: Use of CIF as advocated by Lachlan

rovisions exist as far as I know. It is really being implemented as a raw data format. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voi

Re: Data Format

gap get bridged? Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voice: 301-975-4297 National Institute of Standards & Technolog

Re: gsas in dos & UNIX

he DOS format. It does not screw up the file, if you convert a file that is already in the correct format. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutro

Re: a few words about pdCIF

Lubomir Smrcok wrote: > It would be nice if you make public the subroutines you have > mentioned in your mail. Sorry, no intent to be obscure, just brief. See http://www.iucr.org/iucr-top/cif/index.html (in the Americas, http://www.us.iucr.org/iucr-top/cif/index.html) and look for CIFtbx2 (and C

a few words about pdCIF

that these days most people seem to write e-mail rather than computer code. Brian ******** Brian H. Toby, Ph.D.Leader, Crystallography Team [EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562 voic

  1   2   >