PowDLL Converter for XRPD data

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PowDLL is a .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling the most common file formats (binary and ASCII). The library can be used as a reusable component with any .NET language or as a standalone utility by running the setup.

Imports: Bruker/Siemens RAW (versions 1,2,4), CCDC Mercury XYE, STOE RAW Scintag RAW, Rigaku RAW, Shimadzu RAW, Philips RD, Philips SD, Scintag RD, Panalytical XRDML, INEL CPS 120, Scintag ARD, powderCIF, Sietronics CPI, Riet7 DAT, DBWS, GSAS (CW STD), Jade MDI, Rigaku RIG, Philips UDF, UXD, XDA, XDD and ASCII XY Files
Exports: Bruker/Siemens RAW (versions 1,2), Philips RD, Scintag ARD, Sietronics CPI, Riet7 DAT, DBWS, GSAS (CW STD), Jade MDI, Rigaku RIG, Philips UDF, UXD, XDA, XDD, Panalytical XRDML, ASCII XY Files, MS-Excel Multiple XY

Installation: Just unzip and run setup (PowDLL writes nothing to registry or to other folders in your computer).
Update: Uninstall previous version and install the new one.

Requirements: .NET Framework 1.1 for version 1.2 or .NET Framework 2.0 for version 2.0. If you have Vista it's already there. If you get updates from Microsoft, it's already there too. Otherwise get it for free @ Microsoft.com

Request: If anyone happens to have the original datasheet describing the Bruker RAW4 format please send it to me :-)

Citation (choose one):

N. Kourkoumelis, PowDLL: A program for the interconversion of powder diffraction data files, Version 2.26, University of Ioannina, Ioannina, Greece, 2011 http://users.uoi.gr/nkourkou/powdll.htm.

PowDLL: a reusable .NET component for interconverting powder diffraction data, N.Kourkoumelis, International Union of Crystallography, Commission on Powder diffraction, Newsletter No. 30, June 2005.

News:

PowDLL exceeds
400 downloads
(on average)
each month

(17-Feb-2012) I have just received a complimentary copy of the awesome ACD/Labs Spectrus Processor 2012! Thank you guys!

PowDLL enhances the capabilities of the Curve Manager 12.0 package of

PowDLL has been referenced in the following publications:

[1] R.I. Walton, A.S. Munn, N. Guillou, F. Millange, Uptake of Liquid Alcohols by the Flexible FeIII Metal–Organic Framework MIL-53 Observed by Time-Resolved In Situ X-ray Diffraction, Chemistry – A European Journal, 17 (2011) 7069-7079.

[2] V. Vreshch, DiffractWD: an open-source program for powder pattern comparison and visualization, Journal of Applied Crystallography, 44 (2011) 219-220.

[3] F. Millange, R. El Osta, M.E. Medina, R.I. Walton, A time-resolved diffraction study of a window of stability in the synthesis of a copper carboxylate metal-organic framework, CrystEngComm, 13 (2011) 103-108.

[4] F. Millange, M.I. Medina, N. Guillou, G. Férey, K.M. Golden, R.I. Walton, Time-Resolved In Situ Diffraction Study of the Solvothermal Crystallization of Some Prototypical Metal–Organic Frameworks, Angewandte Chemie International Edition, 49 (2010) 763-766.

Hints:

PowDLL is (sometimes) incompatible with the latest (ver. 4) RAW format from Bruker. Unfortunately Bruker does not want to reveal RAW v.4 structure. Although I am working on it, a possible workaround might be:

1) Use Bruker's "File exchange" and convert ver.4 to ver.3 RAW

2) Use PowDLL with these v3 RAW files

Tip from: Michael McNevin @ Merck Research Laboratories.

Version 2.26	Requires .NET Framework 2.0 (or newer) Fixed an issue regarding scintag and vms raw files which stopped the procedure. The solution is now generic meaning that all popup message boxes are now closing automatically after 10 secs (not applicable to overwrite protection by default; can be manipulated though from Menu "Options"). Fixed the "open containing folder" which shows the files folder after the successful conversion. Exposed as public the "askforAlpha" property for 3rd party developers
Version 2.24	Fixed a minor issue with Rigaku raw format
Version 2.23	Fixed a minor issue with Raw format
Version 2.22	Added import filter for CCDC Mercury XYE file format Added import filter for Philips SD (V5) file format Fixed an issue with RAW v4.00 file format (still no support though for combined or multiple wavelength files)
Version 2.21	Added support for RAW v4.00 file format (no support though for combined or multiple wavelength files) Fixed a bug regarding XDD file format
Version 2.20	Maintenance release
Version 2.19	Added EDXRD module (converts channels vs counts to energy vs counts) Fixed a minor bug when protection from overwrite is enabled
Version 2.18	Added Rigaku RAW format 2 Minor improvements Fixed CIF format. Now PowDLL supports Fit2D cif files only
Version 2.17	Changed the way PowDLL handles source and destination files with the same name and extension. Now there is complete overwrite prevention by adding an appropriate number at the end of the name Minor improvements Added (yet another different) STOE RAW format
Version 2.16	Fixed an issue with STOE RAW format
Version 2.15	Fixed an issue with files having more than 40,000 data values and very small counting step
Version 2.14	Fixed an issue with Date/Time. Now all the filetypes that support date/time, acquire these values from the FileModified property of the input (source) file Fixed a bug in the GSAS file format concerning empty strings Fixed a minor colour bug in the Pattern Preview module
Version 2.13	Added import filter for Scintag RD files Fixed a Scintag RAW format bug
Version 2.11	Fixed miscellaneous minor bugs
Version 2.10	Fixed an issue with regional settings. Now PowDLL works ok even if decimal symbol is comma rather than dot. Pattern preview can compare multiple graphs (in multiple conversion mode) Screenshot
Version 2.00	Added import filter for Shimadzu RAW files Minor bug fixed (overwrite caution dialog)
Version 1.90:	Compiled with Ms Visual Studio 2005. Requires .NET Framework 2.0 Added import filter for Rigaku raw files Added extended support for Bruker Raw format Major memory leak has been fixed
Version 1.75:	Added import filter for Scintag raw files Added export filter for Panalytical xrdml files (only the basic tags)
Version 1.60:	Added import filter for STOE raw files Fixed a bug with TAB delimited X-Y files Added MS-Excel multiple X-Y export support
Version 1.2:	(no further development planned) Compiled with Ms Visual Studio 2003. Requires .NET Framework 1.1

FAQ for .NET developers:

How to use the assembly with a .NET language?
Start a new VB.NET (or C#) project with Visual Studio. Go to Project, Add Reference, Browse and select the powdll.dll file. Insert the reference to your application. Then declare an object:

Dim objec As New PowDLL.PowderFileTypes	VB.NET
objec = new PowderFileTypes();	C#

and use the public method DoFileConversion:

objec.DoFileConversion(filename_input, filename_output)	VB.NET
objec.DoFileConversion(filename_input, filename_output);	C#

Moreover, because this method is of boolean data type a better approach might be:

If objec.DoFileConversion(filename_input, filename_output) = True Then MsgBox("Conversion was successful!") End If	VB.NET
if (objec.DoFileConversion(filename_input, filename_output)) {MessageBox.Show("Conversion was successful!", MsgBoxStyle.OKOnly, null);}	C#

That's all! There are also some other public methods which are available to the programmer.

Download the sample application source code to see for your own.

PowDLL 2.26

Screenshots:

1 (main GUI)

2 (diagram preview)

3 (preview plus zoom)

4 (drag and drop support)

Credits

Lachlan Cranswick+ (for supporting this application)
Jean-Marc Le Meins (for his significant help with STOE format and his general, albeit accurate, suggestions)
Edwin Zeelmaekers (for the beautiful ideas and suggestions he sent me through email)
Robert Papoular (for helping with the INEL CPS 120 format)
Nilesh Kulkarni (for intensive beta testing and for his help with xrdml and RD formats)
Holger Putz (for his help with Scintag raw format and for the awesome scientific software he co-creates at Crystal Impact
Michael Boruta (from ACD/Labs, for his suggestions and support)

Additional Downloads:

Very Simple Sample Application Source Code (the source code in VB.NET). See all the public methods exposed and use them within your own applications.

Language Interoperability Example (for article which was presented at International Union of Crystallography - CompComm newsletter no. 4). Salford Fortran.NET is needed for full functionality.

Relevant Links:

How to download the .Net Framework

.NET Framework 2.0 - Direct download link at Microsoft

.NET Framework 1.1 - Direct download link at Microsoft

Collaborative Computational Project Number 14 (CCP14) for Single Crystal and Powder Diffraction

Important Note:

PowDLL is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY of being free of internal errors. The author is not responsible for erroneous results obtained with the program.