Convert3 - Help

Convert 3.01 - A short help file This help file is mostly the same as in the version 3.00.

About the program About this version and author The menu Notice

About Convert v.3.00 Since I start working on X-ray powder diffractometry I noticed that almost each program required a different form of the data file (quite normal, different authors, different programs..) There was quite a pain to convert the data file from an instrument to an appropriate format for use with another software. So, not willing to do the conversion by hand, I wrote some small routines in some variants of Basic and/or Fortran (very good Format function) to do the job. There were no fancy interfaces or help. I had to write then nicer routines for some of my colleagues. And I had the (good ???) idea to write a more general program for such types of conversion. This was Convert 1.0. Now this is version 3, with basically the same functions. I intend to append a graphic routine but don't know when I'll have the time for that. Besides, there are very powerful programs for free such as Dplot... This program may not be useful to you if you have a good software on your XRPD machine. Convert 3.01 was modified and compiled on 24/25 october 1997, 30 oct.97,.. The latest version is dated november 13, 97 back to top

About version and author This is the version 3.00 of Convert. Previous versions were designed for MS Windows 3.x, compiled in 16 bits and can be used under Windows 95. Conversely, this is 32 bits version and can run only in Windows 95 or NT 3.5 or, I hope, above. This is not the only difference. Although the file formats are the same, this new version was completely changed. I didn't find any bugs in this version but I think that it may contain some (an even number...). If you find any, hopefully sooner, please let me know and I will try to correct them. However, I can not guarantee a support to this program since I have a job; that will depend entirely on my free time. For Convert 3.01: Another file format was added: MAC-Science MXP-18, rotating anode instrument (thanks to Dr. Sugawara for providing the documentation and explaining the japanese text.) The program can read Reflection list from GSAs /RFL file, option R from Reflist (and write in Shelx format h, k, l, Fosq and esd on Fosq.) Convert 3.01a is dated nov.13, 97. A small bug in shelx hkl output file corrected. The author of this program is: Dr. N. Dragoe University of Bucharest, Faculty of Chemistry Department of Physical Chemistry Blvd. Elisabeta 4-12 Bucharest, Romania ndragoe@math.math.unibuc.ro ndragoe@dopey.univermed-cdgm.ro this is my permanent address, for a while (1997-1998 ?) you can reach me at this address: Dr. N. Dragoe Department of Applied Chemistry, Faculty of Engineering, University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan tdragoe@hongo.ecc.u-tokyo.ac.jp It will be nice to have some comments from you, if this program is not useful I will not develop it anymore. back to top

The menu There are few menus in this program. Click on the appropriate keyword for more information. File Open Save Quit Header Without header Ignore first ... Tools Convert GSAS-HSTDMP Read Reflist from GSAS/rfl file Remove strange characters Compute d/angle Change info Swap X, Y Open file in Wordpad Show report Help About Contents Goto author WWW page back to top

File File-Open DBWS file DBWS format consist in : starting 2theta, step, final 2theta and a title (named in fortran as 3F8, A56), this being the first line in the file, called in this program as header. The rest of the file are in 8F7,1X format. Only the first 56 spaces are read since some old data files have a comment or card number in the columns 72 through 80. The values read in the header will be used to generate the X values, if necessary. Although it read a title here, the program will prompt you to set or modify the title when trying to save the data. You can use this command only for data files having 8 values on a line, otherwise you may obtain strange results. Reffer to the Header commands if you want to find out how to ignore the header readed in this file. Line the first value, as Y the first 2 values, as XY the first 3 values, as XYZ On this menu, three commands are available giving the opportunity for reading only the first value, the first 2 values, or the first 3 values in each line. This is useful only if in the data file there are more data in a row than x, y. These commands do not allow a header, you will be prompted for additional information if necessary. If the data file contains same titles use the available commands to ignore these lines, see the Headers menu. GSAS - CW ESD GSAS, is the well known program written by A.C. Larson and Bob von Dreele from LANL. By this command you can read a GSAS-ESD data type, a constant wavelength data. In this program there are some limitations regarding these files. All the record except starting two theta, step and the number of points are ignored in this program. For instance"Instrument parameter" which is optional in the Gsas file is completely ignored here, as well as BINTYP info (read the GSAS manual for more information). The data is read as 5 values and corresponding ESD's on a line until the EOF marker is found. The normal GSAS data may have few BANK records in a file, here only one is accepted. GSAS - CW STD Same general comments are available for STD file too, ten values in each line are accepted here. For use of the GSAS files I strongly reccomend the instructions in the GSAS User Manual. Philips PC-UDF By this command you can read a Philips UDF file. The UDF files which I know consist in a header (about 20 lines) and then the diffraction data as eight characters in a row, separated by comma. From the UDF header only data required by this program are read, the others are ignored and not converted. If you don't want to use a header, the same file can be readed by Y, free ascii command. Siemens ascii The format of this file is quite similar to the Philips one, a header followed by data written as 8 values in each line. As before, from header only some fields are requested. WPPF/Profit WPPF and Profit are two different programs written by H. Toraya. These programs can read two distinct data files either as 8 or 10 values in a line. These data types are named hereafter as format 1 and respectively 2. The program detect the data type you have and read either as 8 or 10 values in a row. From the header of this filetype, some info as the wavelength or counting time are ignored. Y; ascii free You can read Y values no matter the format is, as long as the data are separated by comma or tab or spaces and no empty lines are in between values. X, Y; ascii free Read X and the corresponding Y in any format as long as the values are in pairs (i.e. in each line the final value must be for an Y value.) X, Y, Z; ascii free Read X, Y, Z from any ascii file. Z is usually considered the ESD value for each Y. However, in this program no ESD estimations are made, if necessary Z will be filled with 1.0. MXP-18 binary Read some details from a header as well as X and Y. back to top

File-Save Write the data in the appropriate format. If necessary, the program will ask details about data. Some notes applies for each format: DBWS file GSAS - CW ESD GSAS - CW STD The output file for GSAS is limited as some constants, for more advanced data type use the built-in convert program from the GSAS package. No "Instrument parameter" is written in the output file, the BANK number is always 1. Check the data file for 80 characters in lenght, GSAS requires this. Philips UDF Siemens ascii In both Philips and Siemens data, most of the header is fixed, you can manually change the values to your preferences. WPPF/Profit 1 WPPF/Profit 2 Both format types in WPPF/Profit neglect the wavelength value and the counting time. The wavelength will be always of copper. You can change later this value, reffer to the user manual for this. Y; ascii X, Y; ascii X, Y, Z; ascii back to top

Header I don't have a header Selecting this option allows the reading of data file which do not have a header definition. Ignore first ... With this option, first lines of the data file can be ignored. The user choose how many lines to be ignored when reading a data file. For instance, if you have an ascii data file and in the first 3 lines there are some comments, you can choose Ignore first then input the value 3. In this case the program will ignore the first 3 lines in your data file. For instance, if you want to read a DBWS file and modify the X values, select I don't have a header option and then Ignore 1st line. The program will skip the 1st line and then start to read data directly, not searching for the X values. It will ask at a later occasion, if necessary. back to top

Tools Convert Gsas-HSTDMP This command request a GSAS result file, *.lst. It will search in this file the occurence of "Program HSTDMP" string. When it can find this, a file named _hstdmp.dat is created in the application directory (Warning - it will erase an old _hstdmp.dat file). This file contains the data output from HSTDMP program. If two or more statements are found the data set will be attched one after another without a separator. This command may depends on the GSAS version you have. Read Reflist from GSAS/rfl file This command request a rfl file written by GSAS. This file can be saved by the Tools/Reflist menu command with the option R/ascii file. Convert will ask for a batch number which is an optional field in Shelx (for those making batch refinements). The output file will be merged. The format in the output file is as required by Shelx. Remove strange characters This option allows to skip all characters from the extended code and from command code (smaller than 30). It is useful when the data come from some Unix software which have a different ascii character set, as MXP18 machine. It is a time consuming option (this is relative, 5 seconds with 5000 data on my laptop). Compute d/angle A small utility useful for computing d or diffraction angle for a given radiation. Swap X, Y This function interchange the X and Y data in the file. Generally it is not useful for X-ray diffraction data but for other type of data file. Open file in Wordpad This shows the data file you choose in the Wordap, where you can edit it as well. View report In the main form, a text area shows what is going on, what is the file, how many lines, and so on. May be useful for some debugging purposes. back to top

Help About Shows the About window of the program. Nothing intersting there except the version number of the program. When you have trouble and want to ask some questions, report this version number. Contents-html file Open this Help file in the default browser. Goto author WWW page Open the default browser and go to the author WWW page (there might be another version of this program). The page location is readed from the ascii file _wwwauthor.page from the application directory. You can edit this file and change the location of the author page if this will change (I hope you will not put your home page there !). If this file isn't there, the program will try at the address internally stored. back to top

Notice There are some limitations in the use of this program and probably there are some bugs too. It may be slow but it can read as many data as you have provided that you have enough memory (in your computer). And now, the usual stuff: License Agreement You should read the following terms and conditions before using the software. If you do not agree to the terms in the following license and disclaimer of warranty, you should delete all copies of the software that are currently in your possession. You are hereby licensed to use this software for educational/non-commercial purposes only. You may make as many copies of the software as you wish. You may give exact copies (including this disclaimer file) of the original software version to anyone, and redistribute the complete and unmodified version via electronic means. You are specifically prohibited from charging a fee, or requesting donations, for any such copies. You are permitted to redistribute exact copies of the original software version and accompanying documentation, in its unmodified form, in packages with other products, as long as all accompanying files are included intact and unmodified. I would prefer to be contacted before any such redistribution. You are prohibited from reverse engineering, decompiling, or disassembling the software. DISCLAIMER OF WARRANTY THIS SOFTWARE AND ALL ACCOMPANYING FILES ARE PROVIDED "AS IS" AND WITHOUT WARRANTIES OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. THE AUTHOR DISCLAIMS ALL IMPLIED WARRANTIES, INCLUDING WITHOUT LIMITATION, ANY IMPLIED WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE OR USE, OR AGAINST INFRINGEMENT. THE USER MUST ASSUME THE ENTIRE RISK ARISING OUT OF USE OF OR DISTRIBUTION OF THE SOFTWARE, INCLUDING ALL ACCOMPANYING FILES AND DOCUMENTATION. IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DAMAGES WHATSOEVER (INCLUDING, WITHOUT LIMITATION, CONSEQUENTIAL OR INCIDENTAL DAMAGES, DAMAGES FOR LOSS OF BUSINESS PROFITS, BUSINESS INTERRUPTION, LOSS OF BUSINESS INFORMATION OR OTHER PECUNIARY LOSS) ARISING OUT OF THE USE OF OR INABILITY TO USE THE SOFTWARE OR DOCUMENTATION, EVEN IF THE AUTHOR HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES.

Isn't the modern life wonderful ? back to top