new GSAS
Hi All, I have placed new Windows, MacOSX (for Intel) Fedora 5 versions of GSAS on the ccp14 web site. changes are: Nov. 12, 2007 1. Oops, forgot some arrays - GSAS now WILL do up to 200,000 profile points in a single powder pattern. 2. A new weight modification for powder data is available. In histogram editing (same as where histograms are inserted) the F option is used to set the weight factors for the powder histograms. The first value (weight factor - FACTR) is a constant multiplier (default = 1.0) for all the powder profile weights. The second value (weight balance - WTM) changes the relative weighting between the low and high ends of the pattern (default WTM = 0.0). If WTM 0.0 then w' = w*FACTR*exp(-WTM*T)(this will down weight the high T part of the pattern) If WTM 0.0 then w' = w*FACTR*[1-exp(-WTM*T)](this will down weight the low T part of the pattern) where w is the weight obtained typically from 1/esd**2, T is either 2-theta in centidegrees or neutron TOF in microsec. The weight modification is applied when POWPREF is run. Non-zero values of WTM can be used to force a refinement to fit one end or the other of a pattern (at the expense of the other end) to facilitate jumping out of local false minima. Very small values of WTM are quite effective; in an initial trial with x-ray powder data, I set WTM=+/-0.001 and then back to WTM=0 for a sequence of protein refinements. 3. After considerable thought and a read of the paper A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection by R. Kohavi, Intl. Joint Conf. on Artificial Intelligence (1995), I have reinstalled the facility for producing an Rpfree for powder data. It was originally introduced on Apr. 15, 2004 (it was removed July 25, 2005). The note given at the time of introduction was: 2. There is now an option in histogram editing to set aside a certain fraction of the profile points in a powder pattern to calculate an Rfree and Rwfree. This replaces the old 'S' option (which didn't work anyway). The Rfree Rwfree values appear in the .LST file (not on screen) and in the EXP file. In my initial tests these seem to follow the Rp Rwp values closely through the entire course of a refinement but maybe you all will see wilder behavior in your refinements. Note that you set two things for this - one is the percentage of points to set aside (1-10%) and a random number seed. The seed ensures that the selection of points remains the same for all runs of POWPREF; this will change if seed is changed or if profile limits excluded regions are changed. If you want to use this it should be set very early in the analysis; setting it for just the final refinement cycles somewhat defeats its purpose. The maximum fraction that can be now set aside is 50%; powder data is usually very overdetermined in comparing number of profile points to number of parameters so this is not unreasonable. I have further modified HSTDMP and POWPLOT so that the Rpfree points are easily seen (plots as blue crosses while those used in the refinement are red). It should be noted that this holdout method is not strictly speaking a cross-validation according to Kohavi (but then again neither is the Rfree commonly evaluated for protein structure refinements). I hope you find these useful. Please let me know if you use these what your experience with them is. As usual pleasle let me know about bugs features. Best, Bob Von Dreele
New GSAS on all platforms
Hi All, I have placed on the ccp14 ftp server new versions of GSAS for Windows, RedHat Enterprise 4, Fedora 5 and Mac OSX 4. The changes are: 1. The maximum number of profile points in an individual powder pattern is now 200,000. 2. The program OVERLP has been extensively modified. The computation of the overlap factor has been changed to be more rational (the earlier version may have been in error). An additional file, name.HKL, is now output which has the F^2 values, their sigmas, derived Fobs values from averaging the individual F^2 values and phases . The FWHM is modified by the overlap factors to give an effective FWHM taking into account of the extra information gained from the reflection displacements between multiple histograms. It also tabulates an effective completeness table by data collection shell. 3. The restraints have been extensively modified to handle 2-site disorder in protein structures. Alternate atom sites must be indicated as A and B in the PDB name (the 4th character in the name). The alternate atoms must be collected together by residue in the atom list, As before Bs as is usually generated by e.g. Coot. Three or more site disorder is not addressed. 4. The coupled torsion angle restraint (Ramachandran restraint) has been further modified. It now follows a pattern similar to that used for torsion restraints. Tables of pseudopotential terms are inserted, each with a unique name (e.g. ALA-1) into a single histogram. The restraints are then inserted each with one of these names to indicate which pseudopotential surface is to be used for that restraint. This way all coupled restraints can be contained within a single histogram rather than having ~30 individual histograms one for each type. There is now just a single Macro file, 2-torsion.mac, that is needed to generate these restraints. Users with old protein structure EXP files who want to continue using them will need to use a hand editor (e.g. PFE) to remove the old histograms and modify the HTYPE NHST records. Then in EXPEDT insert the new R restraint type histogram using 2-torsion.mac. 5. The CNS output file from reflist has been changed. Apparently CNS wants Fobs phase (0-360 deg) not Fa Fb. As usual, let me know of errors, bugs, features and other things as you try this out. Thanks, Bob Von Dreele
new GSAS for Mac
Hi All, After some thrashing around and getting used to the unique Apple approach to computers, I now have made a MacOSX version of GSAS. This supercedes the one prepared by Brian Toby and is identical to the Windows/Linux versions released about a month ago (June 12). It was compiled with g77 and thus should be very similar to that on the other machines. I do note that the various operating systems g77 do not round in exactly the same way so there will be very small differences between identical runs on each. See the specific notes from gsasnews.txt on this below. Please note that this is a beta test version. It did pass all my tests but one never knows Please let me know of any oddities you may find. Best, Bob Von Dreele 1. A new GSAS kit is now available at the CCP14 web site. It is for the MacOS10.4 on Intel operating system. This differs from the one currently at ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/OSX_gsas+expgui_Intel_2007Jan15.d mg provided by Brian Toby. This one is built using a version of the g77 Fortran compiler that closely matched that used for Windows Linux. Your Mac must be runnig OS10.4 (not 10.3 or earlier) and have the X11 optional package installed. Because the setup on a Mac is complicated by the changes Apple has made to the BSD Unix operating system, I suggest you download install Brian Toby's version first and then download install the new one from CCP14 on top of it thus replacing the GSAS executables, etc. with the new ones. One should consider this to be much more of a beta test version of GSAS as there may be undetected errors because of the newness of the platform for GSAS.
Re: new GSAS for Mac
Dear all, All the changes to help download GSAS for Mac OSX 10.4 Intel have been implemented at CCP14. Please be aware that CCP14 also mirrors all of Brian Toby's EXPGUI+GSAS software contained at NIST. Should hopefully find all that is necessary from: http://www.ccp14.ac.uk/solution/gsas/ Regards William Bisson Quoting Von Dreele, Robert B. [EMAIL PROTECTED]: Hi All, After some thrashing around and getting used to the unique Apple approach to computers, I now have made a MacOSX version of GSAS. This supercedes the one prepared by Brian Toby and is identical to the Windows/Linux versions released about a month ago (June 12). It was compiled with g77 and thus should be very similar to that on the other machines. I do note that the various operating systems g77 do not round in exactly the same way so there will be very small differences between identical runs on each. See the specific notes from gsasnews.txt on this below. Please note that this is a beta test version. It did pass all my tests but one never knows Please let me know of any oddities you may find. Best, Bob Von Dreele 1. A new GSAS kit is now available at the CCP14 web site. It is for the MacOS10.4 on Intel operating system. This differs from the one currently at ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/OSX_gsas+expgui_Intel_2007Jan15.d mg provided by Brian Toby. This one is built using a version of the g77 Fortran compiler that closely matched that used for Windows Linux. Your Mac must be runnig OS10.4 (not 10.3 or earlier) and have the X11 optional package installed. Because the setup on a Mac is complicated by the changes Apple has made to the BSD Unix operating system, I suggest you download install Brian Toby's version first and then download install the new one from CCP14 on top of it thus replacing the GSAS executables, etc. with the new ones. One should consider this to be much more of a beta test version of GSAS as there may be undetected errors because of the newness of the platform for GSAS.
New GSAS
Hi Everyone, New Windows and Linux versions of GSAS have been downloaded to the CCP14 web site. The changes (since 2/2007) are: June 12, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. 3. Two new features have been added to the Pawley refinement menu: The 'P' option produces a Wilson plot of the Pawley extracted intensities. The plot is made as ln[F^2/f^2] vs Q. A well formed Wilson plot will show deviations at low Q but will form a reasonably straight line of negative slope (= -Uiso). In this approximation the x-ray f is that for a neon atom/10 so the intercept is ln(scale) where scale is in terms of unit cell contents of electrons for x-ray patterns. For neutron data the scale is in terms of unit scattering lengths per unit cell. Significant deviations in this Wilson plot can arise from misfit background and peak profiles. The 'W' option permits the inclusion of a restraint to a Pawley refinement that the extracted intensities conform to a Wilson plot of specified scale and Uiso. 4. The utility program overlp.exe is now included in gsas\exe. It computes the overlap factors as defined in Von Dreele, J. Appl. Cryst. 40, 133-143 (2007). Input is one or more .REF files from reflist, one for each histogram. Overlp produces a .TXT file named after the first .REF file. It is a table of overlap values for each reflection, columns are: reflection no., 2-theta, 1st histogram overlap factor multihistogram overlap factor. Last column shows the effect of using multiple data sets on the reflection overlap. This .TXT file can be read into a spreadsheet program for plotting. 5. The PVE file now conains RF**2, Rp and Rwp for each histogram. These are found at the top of the file before the individual parameter entries. 6. The Pawley reflection keys have been modified. They are now 'HKL nN' instead of 'HKL Nn'. This facilitates adding more reflection records. 7. The space group symbol now has all extraneous spaces removed so that only one will be between axial fields. Tabs are converted to spaces (done for all typed in input in any case). Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual, let me know of bugs, errors, wants, etc. Since I now have an Intel Mac on my desk, I'll try to make a matching OSX version (wish me luck!). Thanks, Bob Von Dreele
Re: New GSAS
Excellent! I will, of course, be happy to test the new mac version when you get it :-) -Jennifer Von Dreele, Robert B. wrote: Hi Everyone, New Windows and Linux versions of GSAS have been downloaded to the CCP14 web site. The changes (since 2/2007) are: June 12, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. 3. Two new features have been added to the Pawley refinement menu: The 'P' option produces a Wilson plot of the Pawley extracted intensities. The plot is made as ln[F^2/f^2] vs Q. A well formed Wilson plot will show deviations at low Q but will form a reasonably straight line of negative slope (= -Uiso). In this approximation the x-ray f is that for a neon atom/10 so the intercept is ln(scale) where scale is in terms of unit cell contents of electrons for x-ray patterns. For neutron data the scale is in terms of unit scattering lengths per unit cell. Significant deviations in this Wilson plot can arise from misfit background and peak profiles. The 'W' option permits the inclusion of a restraint to a Pawley refinement that the extracted intensities conform to a Wilson plot of specified scale and Uiso. 4. The utility program overlp.exe is now included in gsas\exe. It computes the overlap factors as defined in Von Dreele, J. Appl. Cryst. 40, 133-143 (2007). Input is one or more .REF files from reflist, one for each histogram. Overlp produces a .TXT file named after the first .REF file. It is a table of overlap values for each reflection, columns are: reflection no., 2-theta, 1st histogram overlap factor multihistogram overlap factor. Last column shows the effect of using multiple data sets on the reflection overlap. This .TXT file can be read into a spreadsheet program for plotting. 5. The PVE file now conains RF**2, Rp and Rwp for each histogram. These are found at the top of the file before the individual parameter entries. 6. The Pawley reflection keys have been modified. They are now 'HKL nN' instead of 'HKL Nn'. This facilitates adding more reflection records. 7. The space group symbol now has all extraneous spaces removed so that only one will be between axial fields. Tabs are converted to spaces (done for all typed in input in any case). Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual, let me know of bugs, errors, wants, etc. Since I now have an Intel Mac on my desk, I'll try to make a matching OSX version (wish me luck!). Thanks, Bob Von Dreele
Re: New GSAS
Yeah- sorry bout that guys. -Jennifer
Re: new gsas
Hi Bob, I am not yet using the latest version (I am analyzing textures of a triclinic phase since a week, so there is always something running), but the bugs I believe I found are reasonably far away from the mainstream and your reported updates that they are probably still in the current version: - when I do spherical harmonics analysis with two phases and I am in the harmonics menu (o o h), I have to issue p 2 twice to get to the 2nd phase, the first time it just lists phase 1 coefficients again. Not a big deal, just my scripts needed some updating for two phase texture fits (which makes me think that that bug hasn't been there always). - when I use my vacuum measured Vanadium spectrum as I_inc (Type 10), RAWPLOT refuses to normalize. POWPLOT does it correctly, so the file is there, the IPARM file should be good etc. RAWPLOT just gives the non-normalized spectrum. BTW: MAUD is getting useful now, just slow, not automatable etc. I seem to have a case where spherical harmonics in GSAS and MAUD give a significantly different answer than WIMV in MAUD, just FYI. Also FYI - HIPPO DAQ is moving to Linux, we'll see how that goes. One advantage is supposedly that we'll get save times of the order of a few seconds now. Frans has taken over a lot of the DAQ stuff. have a nice weekend! Sven At 15:26 5/3/2007, you wrote: Hi All, New versions of GSAS for Windows and Fedora-5 have been placed on the CCP14 web server. The changes are as follows: May 2, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual let me know of bugs, features, etc. you may find. The RedHat Enterprise MacOSX versions will be made later. Best, Bob Von Dreele
RE: new gsas
Dear Dr. Von Dreele, What is the unit of scattering length density in GSAS from the Fourier output, for different types of Fourier maps respectively? Sometimes huge values are obtained for Patterson plot. Is there a way to normalized the values, for example, to number of electrons/A^3? Many thanks. Sincerely, Ling Yang -Original Message- From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] Sent: Thursday, May 03, 2007 5:26 PM To: rietveld_l@ill.fr Subject: new gsas Hi All, New versions of GSAS for Windows and Fedora-5 have been placed on the CCP14 web server. The changes are as follows: May 2, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual let me know of bugs, features, etc. you may find. The RedHat Enterprise MacOSX versions will be made later. Best, Bob Von Dreele
RE: RE: new gsas
Ling, Units for all Fourier maps are electrons/A^3, and electrons squared/A^3 for Patterson maps. Maps are computed from the absolute scale structure factors. No rescaling is needed. Bob Von Dreele R.B. Von Dreele IPNS Division Argonne National Laboratory Argonne, IL 60439-4814 -Original Message- From: Ling Yang [mailto:[EMAIL PROTECTED] Sent: Wednesday, May 09, 2007 11:36 AM To: rietveld_l@ill.fr Subject: RE: new gsas Dear Dr. Von Dreele, What is the unit of scattering length density in GSAS from the Fourier output, for different types of Fourier maps respectively? Sometimes huge values are obtained for Patterson plot. Is there a way to normalized the values, for example, to number of electrons/A^3? Many thanks. Sincerely, Ling Yang -Original Message- From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] Sent: Thursday, May 03, 2007 5:26 PM To: rietveld_l@ill.fr Subject: new gsas Hi All, New versions of GSAS for Windows and Fedora-5 have been placed on the CCP14 web server. The changes are as follows: May 2, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual let me know of bugs, features, etc. you may find. The RedHat Enterprise MacOSX versions will be made later. Best, Bob Von Dreele
new gsas
Hi All, New versions of GSAS for Windows and Fedora-5 have been placed on the CCP14 web server. The changes are as follows: May 2, 2007 1. A new record in the .EXP file has been defined: 'HSTnn NFOBS' the number of observed reflections for each phase in a histogram. 2. REFLIST now can prepare a 'hkl' file suitable for the protein software CNS. Apr. 14, 2007 1. Fix bug in reading 'ALT' style raw powder data. Other types read correctly. 2. Fix bug in output for .PVE files; the cell angles were missing. 3. Modify SeqGSAS so that it can process data sets in reverse and over limited sets of data. Some small changes to Seqplot. As usual let me know of bugs, features, etc. you may find. The RedHat Enterprise MacOSX versions will be made later. Best, Bob Von Dreele
Another new GSAS
Hi, I have just down loaded 3 new versions of GSAS to the ccp14 web site. These are for MS Windows, RedHat Enterprise 4 linux Fedora 4 linux. The last two are not interchangable as the former has more of the libraries within the distribution. The changes are a) a bug fix for gsas2cif and b) improvements to the powder graphics routines. After seeing the recent discussion in the Rietveld e-mail list, I added the options of Q-space and sqrt(I) powder pattern plotting. I also improved the appearance of these plots by using the real Greek characters where ever needed (theta, mu, etc.) and superscripts for powers of 10. All this works quite nicely in Windows and linux (X-windows) graphics. As usual - let me know of bugs features. Best, Bob Von Dreele
Re: Another new GSAS
Bo, that sounds so promising! I am busy on the week end with commissioning our new machine. hope, a student of mine can test it on monday! thanks a lot, klaus-dieter. Von Dreele, Robert B. wrote: Hi, I have just down loaded 3 new versions of GSAS to the ccp14 web site. These are for MS Windows, RedHat Enterprise 4 linux Fedora 4 linux. The last two are not interchangable as the former has more of the libraries within the distribution. The changes are a) a bug fix for gsas2cif and b) improvements to the powder graphics routines. After seeing the recent discussion in the Rietveld e-mail list, I added the options of Q-space and sqrt(I) powder pattern plotting. I also improved the appearance of these plots by using the real Greek characters where ever needed (theta, mu, etc.) and superscripts for powers of 10. All this works quite nicely in Windows and linux (X-windows) graphics. As usual - let me know of bugs features. Best, Bob Von Dreele -- Dr. Klaus-Dieter Liss Research Scientist, Bragg Institute Australian Nuclear Science and Technology Organisation PMB 1, Menai NSW 2234, Australia T: +61-2-9717+9479 F: +61-2-9717+3606 M: 0419 166 978 E: [EMAIL PROTECTED] http://www.ansto.gov.au/ansto/bragg/staff/s_liss.html
new GSAS
Title: Message Hi, A new Windows version of GSAS has been placed on the CCP14 web site. There are some changes since the Apr. 7, 2005 release. These are: June 8, 20051. Modified GENLES so that the Marquardt matrix modifier is changed before the current cycle. It will decrease by 20% or less depending on the ratio squared of the minimization function from the current cycleto that of the previous cycle. Previously, it was modified after the cycle completed. This change improvedLS stability for refinements that required this matrix modifier (extreme damping).2. Modified the spherical harmonics so that 2500 coefficients are now permitted (old limit was 594). Itdoesn't mean of course that one can actually refine that many with a given data set but you can try.3. Modified RAWPLOT to allow simultaneous refinement of 75 Bragg peaks; I've used it for 56 and this worksjust fine.May 17, 20051. Modified FITSPEC so that a multiple scattering and absorption correction is applied to vanadiumdata used for neutron TOF incident intensity measurements according to J.M. Carpenter, Rev. Sci. Inst. 40, 555-556 (1969). FITSPEC will ask for diameter of vanadium rod used in cm write the radius on record 'INS VRAD '. If you change rods, edit this record by hand.2. A new GSAS program has been written, GSAS2MAP, which converts GSAS Fourier maps to other formats.This facility had been embedded in FORPLOT but is now separate. The maps that can be produced are:a) ascii file suitable for input to FOX (very big files!), b) DN6 "brix" format readable by a number ofprotein graphics programs (includes SPDBV and O), and c) the CCP4 map format which is more widely readable by protein graphics programs (including SPDBV, O and COOT - real nice!). The CCP4 map file formatwants the space group number (!) not the symbol. Consequently, GSAS2MAP will ask for the space group number(once) and will keep it for future reference by putting it on the "SG SYM" record in your EXP file. Bewarned that "nonstandard" space group settings may be either unknown to CCP4 or have peculiar space groupnumbers (i.e. larger than 230). A list of the allowed ones are in \gsas\data\CCP4_space_groups.txt.Apr. 13, 20051. Eliminated some extra references to parameters not appropriate for nondiffraction histograms (e.g. scales) that were occasionally created.2. Fixed some errors in gsas2cif namely long lines for anisotropic thermal parameter records, missing sig on unit cell volume underscores in atom type names.As usual let me know of bugs requests. Bob Von Dreele
Re: new GSAS
Oops, sorry. Please disregard my last e-mail. The Reply button is a dangerous one... Maxim
new GSAS
Title: Message Hi Folks, A new version of the Windows GSAS has been placed on the CCP14 web site. The changes from the Jan. 27, 2005 version are relatively modest. These are: Mar. 22, 20051. Corrected some of the parameter names for the P. Stephens peak shape parameters. These were mostly for hexagonal/trigonal lattices.2. A new version of WRITSPINS has been put in GEOMETRY thanks to Brian Toby. Output is nowin full agreement with drawings made by VRSTPLOT.Feb. 7, 20051. Corrections made to the expressions for Dij in functions #5 so that the relationships A'=A-pi*D11/18000, etc. are true. Note the difference between this and what was given in the 9/26/04 version of the GSAS Manual, p 164 where the conversion factor shown was pi/9000.2. An error in VRSTPLOT which sometimes incorrectly plotted "red" magnetic vectors when all "black" magnetic operators were used. As usual please let me know of any bugs, etc. you may find. Thanks, Bob Von Dreele
New GSAS
Hi, I'll be placing a new Windows version of GSAS onto the CCP14 web site immediately. The fixes are noted below. As usual thanks to all, especially those who find bugs errors. Bob Von Dreele Nov. 13, 2004 1. Fixed problem in CW function nos. 3-5 (Finger, Cox Jephcoat function) where an odd crash occured at high 2-theta very particular selections of coefficients. Error was the reverse of the one that was fixed by a trig substitution on 12/2/2002 (#2 below). This change results in an extremely small change in the fit for high angle reflections. Thanks to Lachlan Cranswick for pointing out the problem. 2. Added facility to GEOMETRY for producing a list of all spins for a magnetic phase in the unit cell. Thanks to Brian Toby for this modification. Oct. 31, 2004 1. Improvements to the Pawley refinement for better stability. Modify .REF output file format for very large fosq values. Add more editing options for Pawley reflections. 2. Modify functions for profile #5 so that Dij are now directly proportional to deviations of metric tensor elements and not dependent on crystal symmetry.
new GSAS
Hello Bob Von Dreele and all, I am Marcelo Gomes da Silva, PhD Student at PennState. About this new version, is it avaliable for downlaod already? If so, where? Appreciate everybody's attention. Marcelo - Original Message - From: "Von Dreele, Robert B." [EMAIL PROTECTED] To: "Rietveld list" [EMAIL PROTECTED] Sent: Friday, April 16, 2004 11:18 AM Subject: new GSAS Hi all, There is a new version of GSAS for Windows; Linux to follow soon. The changes are: GSAS News... April 15, 2004 (tax day in USA) 1. A small cosmetic fix to the g-value editing routine. 2. There is now an option in histogram editing to set aside a certain fraction of the profile points in a powder pattern to calculate an Rfree and Rwfree. This replaces the old 'S' option (which didn't work anyway). The Rfree Rwfree values appear in the .LST file (not on screen) and in the EXP file. In my initial tests these seem to follow the Rp Rwp values closely through the entire course of a refinement but maybe you all will see wilder behavior in your refinements. Note that you set two things for this - one is the percentage of points to set aside (1-10%) and a random number seed. The seed ensures that the selection of points remains the same for all runs of POWPREF; this will change if seed is changed or if profile limits excluded regions are changed. If you want to use this it should be set very early in the analysis; setting it for just the final refinement cycles somewhat defeats its purpose. 3. After some experience, I've had to set the integration controls for the Finger, Cox Jephcoat axial divergence profile function back to where I had them a few years ago. Too many ripples. New version will be a bit slower but more accurate. Please let me know of your experiences with Rfree, especially if it differs much from Rp. I'd like to know circumstances when this happens to get an idea of how useful a diagnostic it is. I'm thinking of doing the same for the single crystal histograms - any comments? Enjoy, Bob Von Dreele
new GSAS
Hi All, I suppose I need to remind folks about where to find the new GSAS. It is always at http://www.ccp14.ac.uk/. The Windows version was put there on Friday 4/16/04. Bob Von Dreele From: Marcelo J.G. Silva [mailto:[EMAIL PROTECTED] Sent: Sat 4/17/2004 7:56 AM To: [EMAIL PROTECTED] Hello Bob Von Dreele and all, I am Marcelo Gomes da Silva, PhD Student at PennState. About this new version, is it avaliable for downlaod already? If so, where? Appreciate everybody's attention. Marcelo - Original Message - From: Von Dreele, Robert B. [EMAIL PROTECTED] To: Rietveld list [EMAIL PROTECTED] Sent: Friday, April 16, 2004 11:18 AM Hi all, There is a new version of GSAS for Windows; Linux to follow soon. The changes are: GSAS News... April 15, 2004 (tax day in USA) 1. A small cosmetic fix to the g-value editing routine. 2. There is now an option in histogram editing to set aside a certain fraction of the profile points in a powder pattern to calculate an Rfree and Rwfree. This replaces the old 'S' option (which didn't work anyway). The Rfree Rwfree values appear in the .LST file (not on screen) and in the EXP file. In my initial tests these seem to follow the Rp Rwp values closely through the entire course of a refinement but maybe you all will see wilder behavior in your refinements. Note that you set two things for this - one is the percentage of points to set aside (1-10%) and a random number seed. The seed ensures that the selection of points remains the same for all runs of POWPREF; this will change if seed is changed or if profile limits excluded regions are changed. If you want to use this it should be set very early in the analysis; setting it for just the final refinement cycles somewhat defeats its purpose. 3. After some experience, I've had to set the integration controls for the Finger, Cox Jephcoat axial divergence profile function back to where I had them a few years ago. Too many ripples. New version will be a bit slower but more accurate. Please let me know of your experiences with Rfree, especially if it differs much from Rp. I'd like to know circumstances when this happens to get an idea of how useful a diagnostic it is. I'm thinking of doing the same for the single crystal histograms - any comments? Enjoy, Bob Von Dreele
new GSAS
Hi all, There is a new version of GSAS for Windows; Linux to follow soon. The changes are: GSAS News... April 15, 2004 (tax day in USA) 1. A small cosmetic fix to the g-value editing routine. 2. There is now an option in histogram editing to set aside a certain fraction of the profile points in a powder pattern to calculate an Rfree and Rwfree. This replaces the old 'S' option (which didn't work anyway). The Rfree Rwfree values appear in the .LST file (not on screen) and in the EXP file. In my initial tests these seem to follow the Rp Rwp values closely through the entire course of a refinement but maybe you all will see wilder behavior in your refinements. Note that you set two things for this - one is the percentage of points to set aside (1-10%) and a random number seed. The seed ensures that the selection of points remains the same for all runs of POWPREF; this will change if seed is changed or if profile limits excluded regions are changed. If you want to use this it should be set very early in the analysis; setting it for just the final refinement cycles somewhat defeats its purpose. 3. After some experience, I've had to set the integration controls for the Finger, Cox Jephcoat axial divergence profile function back to where I had them a few years ago. Too many ripples. New version will be a bit slower but more accurate. Please let me know of your experiences with Rfree, especially if it differs much from Rp. I'd like to know circumstances when this happens to get an idea of how useful a diagnostic it is. I'm thinking of doing the same for the single crystal histograms - any comments? Enjoy, Bob Von Dreele
New GSAS
Hi everyone, I've placed new Windows Linux GSAS distribution kits on the ftp server. There are some substantial changes in the installation and operation for this version. It is important to look at the readme file (yes, even you old hands). See below for details. Bob Von Dreele GSAS News... June 11, 2001 Fixes changes. 1. Missing font file (grfont.dat) placed in Windows distribution kit. 2. Error in phi/psi torsion angle restraint editing routine fixed. 3. EXPTOOL fixed to handle new file formats. 4. Program GEOMETRY now called correctly from PC-GSAS. 5. The Windows gsaskit.exe distribution kit now includes the GSAS Manual as a pdf file. Use Adobe Reader to read it. The kit is now created as a self extracting executable that automatically creates the correct directory structure (i.e. the -d is no longer needed). 6. The QBASIC GSAS interface has been removed from the Windows kit. 7. A modification of the registration procedure for EXP files is given in the readme file. It gives better behavior of the console window running each GSAS routine. 8. The appropriate macro files for setting up complete restraints for protein powder refinement for the 20 natural amino acids are now in \gsas\macros. You are on your own for other types of macromolecules and any possible ligand molecules (i.e. heme, NAG, etc.). 9. The old versions of the experiment files are now numbered EXPNAM.Onn where nn is a hexadecimal value. These form a back history of your experiment files as your work progresses. By entering D (delete) in the first menu in EXPEDT you can backup for as many previous versions as you have retained on your disk drive. Once you have entered D you cannot change your mind so be careful about going back to a previous version. The largest version extension is .OFF (i.e. 255 versions). It is not clear what will happen if you exceed this. If you are close to this limit I recommend deleting all EXPNAM.Onn files; the next run of EXPEDT or GENLES will generate EXPNAM.O01. (Thanks to Allen Larson for this one). 10. Experiment names are no longer restricted to 8 characters. The entire file name including path is restricted by the operating system to 255 characters. However, GSAS experiment names and the path should not have imbedded blanks.
New GSAS kit for Windows
Hi everyone, I have placed a new GSAS distribution kit for Windows on the ftp server ftp://ftp.lanl.gov/public/gsas. Below is an excerpt from the GSASNews... June 8, 2001 Fixes changes. 1. Missing font file (grfont.dat) placed in distribution kit. 2. Error in phi/psi torsion angle restraint editing routine fixed. 3. EXPTOOL fixed to handle new file formats. 4. The gsaskit.exe distribution kit now includes the GSAS Manual as a pdf file. Use Adobe Reader to read it. The kit is now created as a self extracting executable that automatically creates the correct directory structure (i.e. the -d is no longer needed). 5. The QBASIC GSAS interface has been removed. The main change is the nature of the gsaskit.exe file itself. It is now a much friendlier self extracting file as it will automatically create the proper file structure for GSAS. We are working toward a full featured install wizard for GSAS and this is one of the steps. Please let me know of any difficulties, but it is important to read the readme file. Thanks, Bob Von Dreele
Re: problem with the new GSAS
Dear Howard (All), As you aren't the first to complain about this - I'll have to fix the gsaskit. Bob Von Dreele At 12:55 PM 6/1/01 +0100, you wrote: Hello, I may be doing something silly here. But, I downloaded the latest version of GSAS, all appears to be well until I do a powplot. I can't get any fonts in the powplot window and I'm confronted with the error unable to read font file: grfont.dat use environmental variable PGPLOT_FONT to specify location etc I noticed that the new gsaskit fails to produce the grfont.dat file, and also fails to produce the pgl directory, where it should be according to the attached readme.txt. When I make the directory gsas\pgl\ and add grfont.dat, powplot produces the familiar error messages and no fonts. Is there an easy solution to this problem? Regards, Howard Harvey. Royal Institution of Great Britain.
New GSAS
Hi, I have placed new Windows and Linux versions of GSAS on the ftp site. Changes are as follows 1. A new version (0.99.7a) of the GRWin library is now used. GSAS now uses the mscvrt version of the g77 libaries. The previous version used the crtdll libaries. Consequently the Windows behavior is changed for graphics. The GRWin window is now always on top (i.e. above the console other windows). Do not minimize or delete the GRWin window as that will cause the GSAS routine to crash if another plot is requested. Just slide the GRWin window off to one side or resize it to a postage stamp if it is in the way. 2. The cursor/keyboard now works correctly in all Win versions. 3. Eight simultaneous plots are allowed in all Windows versions of GSAS. The ninth plot overwrites the first, the tenth overwrites the second, etc. 4. gsas2cif now works and produces the calculated background correctly. 5. The line width for the Windows graphics routines has been increased. The resulting emf (encapsulated metafile) files can then be used to insert into a Word or PowerPoint document which will print nicely. A remaining mystery: 1. Empty files (expedt, genles, etc.) are created in Windows under certain conditions. Those of you who are using Win2000 please look at the readme file as there is an easier way to set the correct environment variables GSAS needs to run correctly. No more editing the autoexec.bat file. Please let me know of any problems. Bob Von Dreele
RE: new GSAS (EXPGUI)
Larry, I knew about this but was hoping that there was a way within Windows to keep the window open. Bob At 06:53 PM 4/14/01 -0700, you wrote: Bob, At 08:06 AM 4/12/01 -0600, you wrote: 2) is it correct that using PC-GSAS the windows automatically close after the program finish? From my point of view it should better to have the possibility to read the refinement results Yes, but I like the windows to stay open too. I havn't found out how tho. Any suggestions are welcome. In my Visual Basic Shell for GSAS, I call the following batch file rather than the executable directly. One only needs to keep the window open for GENLES and a few other programs. @echo off %1 %2 %3 %4 pause I named the script vb-gsas.bat, thus the call to GENLES is vb-gsas.bat genles experiment.exp. The extra arguments take care of any contingencies. Larry -- Larry W. Finger [EMAIL PROTECTED] 1400 Colorado St.Phone: +1 (240) 463-2051 Boulder City, NV 89005 FAX: +1 (209) 844-9855 http://www.lwfinger.net/ Note New URL and E-mail address
RE: new GSAS (EXPGUI)
Bob, At 08:06 AM 4/12/01 -0600, you wrote: 2) is it correct that using PC-GSAS the windows automatically close after the program finish? From my point of view it should better to have the possibility to read the refinement results Yes, but I like the windows to stay open too. I havn't found out how tho. Any suggestions are welcome. In my Visual Basic Shell for GSAS, I call the following batch file rather than the executable directly. One only needs to keep the window open for GENLES and a few other programs. @echo off %1 %2 %3 %4 pause I named the script vb-gsas.bat, thus the call to GENLES is vb-gsas.bat genles experiment.exp. The extra arguments take care of any contingencies. Larry -- Larry W. Finger [EMAIL PROTECTED] 1400 Colorado St.Phone: +1 (240) 463-2051 Boulder City, NV 89005 FAX: +1 (209) 844-9855 http://www.lwfinger.net/ Note New URL and E-mail address
RE: new GSAS (EXPGUI)
Dear Bob, I have a couple of question: 1) when I try to use LINUX GSAS powpref and genles say that exp file it is not complete, but Expedt read it after a conversion. what I should do? I already tried to use convert but nothing change! 2) is it correct that using PC-GSAS the windows automatically close after the program finish? From my point of view it should better to have the possibility to read the refinement results all the best Davide -Original Message- From: Bob Von Dreele [mailto:[EMAIL PROTECTED]] Sent: 11 April 2001 21:29 To: [EMAIL PROTECTED] Subject: Re: new GSAS (EXPGUI) Hi Armel, Ah well. I did have that as a plan a long time ago. Well I do the "official" version. Bob At 08:41 PM 4/11/01 +0200, you wrote: Hello Bob, Attached is the new Linux version (with fixes). Ooops. Now that the GSAS Fortran source is in the mailboxes of 300 subscribers of the Rietveld mailing list as well as in the list archives, may I add it in the Crystallography Source Code Museum ?-). Armel http://sdpd.univ-lemans.fr/museum/
RE: new GSAS (EXPGUI)
Dear Davide, At 11:40 AM 4/12/01 +0200, you wrote: Dear Bob, I have a couple of question: 1) when I try to use LINUX GSAS powpref and genles say that exp file it is not complete, but Expedt read it after a conversion. what I should do? I already tried to use convert but nothing change! That is the proper response from EXPEDT with an old Linux EXP file; the file is permanently fixed. The old one is still around as a CRD file. Get rid of any old "convert" routine and use CNVFILE to fix EXP rawfiles. 2) is it correct that using PC-GSAS the windows automatically close after the program finish? From my point of view it should better to have the possibility to read the refinement results Yes, but I like the windows to stay open too. I havn't found out how tho. Any suggestions are welcome. Bob all the best Davide -Original Message- From: Bob Von Dreele [mailto:[EMAIL PROTECTED]] Sent: 11 April 2001 21:29 To: [EMAIL PROTECTED] Subject: Re: new GSAS (EXPGUI) Hi Armel, Ah well. I did have that as a plan a long time ago. Well I do the "official" version. Bob At 08:41 PM 4/11/01 +0200, you wrote: Hello Bob, Attached is the new Linux version (with fixes). Ooops. Now that the GSAS Fortran source is in the mailboxes of 300 subscribers of the Rietveld mailing list as well as in the list archives, may I add it in the Crystallography Source Code Museum ?-). Armel http://sdpd.univ-lemans.fr/museum/
Re: new GSAS (EXPGUI)
Brian, Attached is the new Linux version (with fixes). This has the new VERSION version and a fix to the texture stuff. Apparently the g77 version of atan2 doesn't know what to do with atan2(0,0). Use this one for the SGI. Bob gsassource.tar.gz
Re: new GSAS (EXPGUI)
Hello Bob, Attached is the new Linux version (with fixes). Ooops. Now that the GSAS Fortran source is in the mailboxes of 300 subscribers of the Rietveld mailing list as well as in the list archives, may I add it in the Crystallography Source Code Museum ?-). Armel http://sdpd.univ-lemans.fr/museum/
Re: new GSAS (EXPGUI)
Hi Armel, Ah well. I did have that as a plan a long time ago. Well I do the "official" version. Bob At 08:41 PM 4/11/01 +0200, you wrote: Hello Bob, Attached is the new Linux version (with fixes). Ooops. Now that the GSAS Fortran source is in the mailboxes of 300 subscribers of the Rietveld mailing list as well as in the list archives, may I add it in the Crystallography Source Code Museum ?-). Armel http://sdpd.univ-lemans.fr/museum/
RE: new GSAS
Another question regarding GSAS. Which version of expgui runs best on the win2000 platform? Is EXPGUI a program used in place of the EXPEDT routine in GSAS? -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]] Sent: Monday, April 09, 2001 4:43 PM To: [EMAIL PROTECTED] Subject: new GSAS Hi Everyone, I have a new version of PC-GSAS.EXE that works in both Win95/98 and WinNT/2000 and have put the executable in ftp://ftp.lanl.gov/public/gsas/windows. There is also a new version for Linux in the directory /linux-beta. The main change is to make the exp raw powder data files direct access with 82 character records each terminated with CR/LF. Thus, these files can be easily read and edited without any need for conversion. Their structure is identical to that for MS Windows so these files can be moved between operating systems without conversions as well. EXPEDT in Linux should convert your old Linux files to the new format. A conversion utility, CONVFILE, is also provided to do this job. Because of this format change Brian Toby's expgui may need some revision - Brian is working on this - but I wanted folks to try this version let me know of bugs. This Linux version was compiled on RedHat 7.0 and linked to the downward compatible libraries so it should run in RedHat 6.2 or better ( equivalent). Bob Von Dreele
RE: new GSAS
Hi Guys,
Only one program can "open" a file but you can resister many programs that
appear in the pull down menu when you "right click" a registered file name.
I have mine setup with 6-7 different gsas programs available for an exp
file. The "readme" gives directions for setting this up.
Bob Von Dreele
At 07:59 AM 4/10/01 -0700, you wrote:
Anthony,
As far as I know, Windows only allows one unique program to automatically
open files with a particular extension. :-{
Kurt L
-Original Message-
From: Anthony Manerbino [mailto:[EMAIL PROTECTED]]
Sent: Tuesday, April 10, 2001 7:40 AM
To: '[EMAIL PROTECTED]'
Subject: RE: new GSAS
When 'registering' GSAS experiment files with the windows operating system
the file extension .exp is used when I register another routine such as
powpref I attempt to use the same extension (.exp). The problem I'm
encountering is registering the extension .exp multiple times, are you only
able to link the extension to one subroutine at a time.
Anthony M.
-
RE: new GSAS
Is the program expgui used instead of the routine expedt for entering
structural information and bring experimental patterns into GSAS?
Anthony
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]]
Sent: Tuesday, April 10, 2001 12:46 PM
To: [EMAIL PROTECTED]
Subject: RE: new GSAS
Hi Guys,
Only one program can "open" a file but you can resister many programs that
appear in the pull down menu when you "right click" a registered file name.
I have mine setup with 6-7 different gsas programs available for an exp
file. The "readme" gives directions for setting this up.
Bob Von Dreele
At 07:59 AM 4/10/01 -0700, you wrote:
Anthony,
As far as I know, Windows only allows one unique program to automatically
open files with a particular extension. :-{
Kurt L
-Original Message-
From: Anthony Manerbino [mailto:[EMAIL PROTECTED]]
Sent: Tuesday, April 10, 2001 7:40 AM
To: '[EMAIL PROTECTED]'
Subject: RE: new GSAS
When 'registering' GSAS experiment files with the windows operating system
the file extension .exp is used when I register another routine such as
powpref I attempt to use the same extension (.exp). The problem I'm
encountering is registering the extension .exp multiple times, are you only
able to link the extension to one subroutine at a time.
Anthony M.
-
RE: new GSAS
Windows 2000 does allow to associate many program to the same extension using "Advance" button. Dr. Peter Y. Zavalij University Crystallographer Materials Research Center, SUNY at Binghamton Tel: (607)777-4298Fax: (607)777-4623 E-mail:[EMAIL PROTECTED] http://materials.binghamton.edu/zavalij
Re: new GSAS (EXPGUI)
Anthony Manerbino wrote: Is the program expgui used instead of the routine expedt for entering structural information and bring experimental patterns into GSAS? In a word, yes. EXPGUI does only a fraction of what EXPEDT does, but I would like to think it is pretty useful. See http://www.ncnr.nist.gov/xtal/software/expgui/expgui_intro.html for more info. Brian P.S. The current version should work fine with the latest GSAS release for Windows, but I have not yet gotten my act together for the "beta" 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: 301-921-9847Gaithersburg, MD 20899-8562 http://www.ncnr.nist.gov/xtal
new GSAS
Hi everyone, I have made a new "flavor" of GSAS for MS Windows. You'll find it in the directory "windows" at ftp://ftp.lanl.gov/public/gsas. It is a new compilation with the g77 compiler for Windows so that the code is identical to that used for the Linux version of GSAS. The biggest change is that the graphics is now "true" Windows graphics (i.e. not DOS graphics). The executables are also "true" 32 bit (i.e. not DOE extended 32 bit) and run in a console window. This version will work in any of Win95/98/NT4/2000. The graphics is produced in a separate window which has a multitude of viewing options; a given run of a GSAS graphics program will produce multiple windows each with a plot. These can be horizontally or vertically tiled or laid in a cascade. Each plot can be copied for pasting elsewhere (Word or PowerPoint). The plots have extensive zoom and scrolling capability for getting a close look and each plot can be dynamically resized. The two choices for the plot style are either black on white or visa versa. This version must be considered a "beta test" as there a few features glitches: 1) Each GSAS program creates a zero length file with the same name as the program with no extension. These will clutter up a directory and may be deleted any time. I have no idea where these files come from. Any advice would be welcome. 2) The cursor/keyboard behaves differently when a plotting program has an active cursor. The keyboard gives no real response in Win2000 (maybe WinNT too) but works fine in Win98(95?). The mouse always seems to work. There maybe some machine dependence with this behavior. 3) The experiment and raw powder data files are fixed length direct access. This is as it always been. For this new version each record is 82 characters long and have a CR/LF as the last two characters on each record. This makes the files appear to be like "text" files for DOS/Windows so they may be examined edited without conversion. A routine CNVFILE has been included to convert unix style direct access files to this file structure. Moreover, EXPEDT, etc. will convert these files "on the fly". This is very similar to what the DOS Linux versions have done recently. I have prepared a new Linux version that will behave in exactly this same way but am not quite prepared to release it yet. 4) The graphics can be stunningly slow if run at the same time as a big GENLES refinement is run. This is probably a function of processor speed memory. I saw this on my 633MHz/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 instructions are slightly different from the DOS version of GSAS. Have fun with it and let me know of any bugs that show up. Bob Von Dreele
Re: new GSAS
Brian, I'm out till next Monday (Chicago - APS). The compiler is g77-2.95.2 and is the same for both Windows and RedHat 7.0. I had little or no problem with it. Bob At 05:28 PM 3/26/01 -0500, you wrote: Bob, Before you release a Linux version, we should chat about compilers. Redhat 7.0 is probably not a good choice. I have to run but I'll try to give you a call tomorrow. Brian Bob Von Dreele wrote: Hi everyone, I have made a new "flavor" of GSAS for MS Windows. You'll find it in the directory "windows" at ftp://ftp.lanl.gov/public/gsas. It is a new compilation with the g77 compiler for Windows so that the code is identical to that used for the Linux version of GSAS. The biggest change is that the graphics is now "true" Windows graphics (i.e. not DOS graphics). The executables are also "true" 32 bit (i.e. not DOE extended 32 bit) and run in a console window. This version will work in any of Win95/98/NT4/2000. The graphics is produced in a separate window which has a multitude of viewing options; a given run of a GSAS graphics program will produce multiple windows each with a plot. These can be horizontally or vertically tiled or laid in a cascade. Each plot can be copied for pasting elsewhere (Word or PowerPoint). The plots have extensive zoom and scrolling capability for getting a close look and each plot can be dynamically resized. The two choices for the plot style are either black on white or visa versa. This version must be considered a "beta test" as there a few features glitches: 1) Each GSAS program creates a zero length file with the same name as the program with no extension. These will clutter up a directory and may be deleted any time. I have no idea where these files come from. Any advice would be welcome. 2) The cursor/keyboard behaves differently when a plotting program has an active cursor. The keyboard gives no real response in Win2000 (maybe WinNT too) but works fine in Win98(95?). The mouse always seems to work. There maybe some machine dependence with this behavior. 3) The experiment and raw powder data files are fixed length direct access. This is as it always been. For this new version each record is 82 characters long and have a CR/LF as the last two characters on each record. This makes the files appear to be like "text" files for DOS/Windows so they may be examined edited without conversion. A routine CNVFILE has been included to convert unix style direct access files to this file structure. Moreover, EXPEDT, etc. will convert these files "on the fly". This is very similar to what the DOS Linux versions have done recently. I have prepared a new Linux version that will behave in exactly this same way but am not quite prepared to release it yet. 4) The graphics can be stunningly slow if run at the same time as a big GENLES refinement is run. This is probably a function of processor speed memory. I saw this on my 633MHz/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 instructions are slightly different from the DOS version of GSAS. Have fun with it and let me know of any bugs that show up. Bob Von Dreele -- 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 http://www.ncnr.nist.gov/xtal
new GSAS
Hi everyone, The last version inadvertently had a particularly bloated version of EXPEDT (~20Mb) that may have caused memory allocation errors particularly in WinNT/2000. I have fixed this and a few other things as well and placed new MS-DOS/Win and Linux versions on the ftp server ftp://ftp.lanl.gov/public/gsas. Bob Von Dreele
New GSAS
Hi everyone, New versions of GSAS for MS-DOS/Winxx and Linux have been placed on the ftp site ftp://ftp.lanl.gov/public. A new copy of the GSAS Manual has also been placed there. The changes are in the latest GSAS News and are: 1. Each powder histogram may now have a weight factor. By default the value is 1.0; it can be changed in the histogram editing menu after which POWPREF must be run to implement it. This can be used to change the relative weighting of different powder histograms or to "shift" a high chi**2. Caution is advised in using this option. 2. The number of terms in each atom constraint is now 500; it was 100. This has not been explicitly tested but should work. 3. An error in lattice parameter constraints has been fixed. 4. The maximum size of Fourier maps is 5M elements. The size of a section is now arbitrary; this limit used to be 23000 imposed in FORPLOT. 5. An attempt has been made to fix a bug in the twin calculation routine. The old one only seemed to work for neutron magnetic structures. It should be noted that refinement of a "Flack" parameter can be done with the twin option by entering a twin element with the inversion matrix. 6. RAWPLOT now has an option to output the fitted profile appended after the peak fitting results. 7. The torsion angle restraint has been changed to have pseudopotential representation for the angle. 8. The output of several restraints have been changed to be more consistent with each other. I'm working on preparing a new SGI version as well. Bob Von Dreele
new GSAS
There is a new version of GSAS for MS-DOS/Win95/98/NT now available. The
changes are to implement the adjustable "convergence criterion" in GENLES.
Thanks to Riccardo Vivani for pointing out the "v" option (that didn't
work) in the LS controls menu. This option now works as intended. The
convergence criterion is now just a test against the sum(shift/esd)**2 for
the variables in GENLES. Previously this test was also against the
sum(shift/esd)**2 of the parameters for each class (scales, profile coeff.,
background, atom parms., etc.). This latter set of tests have now been
removed. The second modification is a change to the presentation of the
plots in POWPLOT, etc. The values shown along each axis are now more
"natural" so that a 2-theta range will show "20.0 40.0 60.0 80.0 100.0
120.0" and hence will be closer to publication format. You should know that
the "eps" and "ps" output files from POWPLOT are easily modified to change
the text and the font. For example the line
/Cf {/Courier findfont} bind def
found near the top of the file could be changed to
/Cf {/TimesNewRoman-Bold findfont} bind def
to change all the printed font to Times New Roman Bold; this gives a very
spiffy plot. Explore this file and you'll find other easily changed items
that will improve its appearance.
Bob Von Dreele
