From:	VAXRAY::BAYYA        14-NOV-1989 15:10
To:	SNYDER
Subj:	

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{\bf The Alfred Powder Diffraction Program Library}
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     All of the computers linked to the College of Ceramics 
local area clustered VAX called CCVAX can access the powder 
diffraction programs and libraries.  If much data base inquiry
is to be done the user should login to the node called XRAY (to
be installed in 12/89).  If you have any questions regarding 
these programs see Dr. Snyder.

     All programs can be executed from any node by typing:
$ RUN XRAY:NAME
where NAME refers to the program you wish to execute.  If you 
wish to execute the more common programs simply by typing:
$ NAME
you need to place the following line in your LOGIN.COM file:
$ @POWD:[PUBLIC]XRAYDEFS
With this command the following programs become accessible by 
typing there name.  Any program may always be accessed by 
asking to execute it from the XRAY: pseudo device.  

     Executable images of programs are stored in 
POWD:[PUBLIC.EXE...] AND POWD:[PRIVATE.EXE...].  The respective
source codes are storeD in POWD:[PUBLIC.SOURCE...] and 
POWD:[PRIVATE.SOURCE...].  The programs will have their 
directory locations stated with their descriptions.

     			Programs 

Directory D500:[DIFFRAC.TASKS]
     D500 - this accesses the full Siemens d-500 package of programs.

POWD:[PUBLIC.EXE.AIDS]
     AIDS - The ICDD/JCPDS powder pattern evaluation program.  
     		Computes Fn, reduced cell, and exhaustive error checking.

Directory POWD:[PUBLIC.EXE.CRYSET]
     CRYSET - Space group transformations and reflection extinctions.

Directory POWD:[PUBLIC.EXE.GENERAL]
     BRAGG - compute d's and Irel's from typed 2-thetas intensities.
     CELDIM - perform single crystal (Weissenberg and Precession) calculations.
     MUONRO - Compute mass absorption coefficients from chemical formula.
     HKLCAL - Compute hkl's, 2-theta's and d's from lattice parameters.
     HKLNSQ - Compute cubic hkl's from n**2 values obtained from indexing.
Old file interconversion programs - replaced by VACCONV.
     ADRIN - read a file in the Alfred data reduction format.
     ALFRIET - adr to Rietveld conversion.
     ASCBIN - Convert ASCII x-ray file to binary.
     DIF511 - diffrac 5 to diffrac 11 conversion.
     FILMOD - old keyboard to d-I file conversion.

Directory POWD:[PUBLIC.EXE.GRAFIT]
     GRAFIT - the general Alfred graphics display program.

Directory POWD:[PUBLIC.EXE.INDEX]
     BUNN - Plot a Bunn chart for hex or tet indexing form charts.
     CELLTH - huristic indexing of hex and tet.
     CUBIC_INTERACTIVE - Interactive version of program Cubic.
     TRAZER - Cell reduction routine.
     INDEX - The general setup program to access all indexing routines.
All of the following programs are accessed by the Set Up program called INDEX.
     GOBWIL - Gobel-Wilson indexing procedure for cubic, hex and tet.
     CUBIC - Index cubic powder patterns by delta d* squared method.
     LOUER - Louer's cubic, hex, tet, orthorhombic and monoclinic indexer.
     TAUPIN - Taupin's all symmetry indexer.
     VISSER - Visser's all symmetry indexing program.
     WERNER - Werner's Treor all symmetry indexer.

Directory POWD:[PUBLIC.EXE.INTCAL]
     INTCAL - Apply an internal standard calibration to a powder pattern.
     GGINTCAL - Plot INTCAL internal standard curve on a GIGI.
     HPINTCAL - Plot INTCAL internal standard curve on the HP plotter.

Directory POWD:[PUBLIC.EXE.LATTICE.PUBLIC.EXE.LATTICE]
     Normally The NBS lattice program should be accessed via XRD.
     NBSSEARCH - This is the direct access method to execute 
     		 the NBS Crystal Data and cell search program.

Directory POWD:[PUBLIC.EXE.LSQ]
     NBSLSQ - NBS least squares cell parameter refinement, pattern evaluation.
     NBSLSQNOREJ - same NBS routine but forces all peaks to be accepted.
     CELLC - Cubic cell parameter extrapolation of cos**2 theta.

Directory POWD:[PUBLIC.EXE.ORTEP]

     ORTEP - Very general crystal structures plot routine. 

Directory POWD:[PUBLIC.EXE.POWD10]
     COMBIN - to combine calculated powder patterns to simulate a mixture.
     DINT9 - check input coordinates by calculating all bond distances.
     POWD10 - Deane Smith's powder pattern calculation program.
     SUPOWD - The Interactive Set Up for POWD10.

Directory POWD:[PUBLIC.EXE.PREF]
     D2PREF - Preferred Orientation Analysis.
     HPPREF - output of PREF to HP plotter.
     SUPREF - Set Up for PREF
     TKPREF - output of PREF to Tektronics.

Directory POWD:[PUBLIC.EXE.QUANT]
     	These are the components of the NBS*QUANT85 package of 
     	programs for quantitative analysis.
     AMORPHOUS - analyze an amorphous phase.
     AUTOPAIR - plotting of profiles.
     COBRAG - Line overlap and chemical constraints on internal standard method.
     QUANT - Internal Standard and Absorption Diffraction methods.
     RUNFIL - To set up RUN files to direct quantitative analysis.
     SPIKE - Spiking method of analysis.

Directory POWD:[PUBLIC.EXE.RIETVELD]
     FOURIER - Fourier plots from Rietveld refinement.
     RIETVELD - Alfred version of Wiles Young Rietveld.
     SURIETVELD - Scott Howard's Set Up program for Rietveld.

Directory POWD:[PUBLIC.EXE.RIETVELD.GSAS.EXE]
     GSAS - Bob VonDreel's Rietveld package.

Directory POWD:[PUBLIC.EXE.SHADOW]
     INSCAL - The diffractometer calibration routine for SHADOW.
     SHADOW - profile fitting and deconvolution.
     XRDPLT - to plot the output of SHADOW (GRAFIT also works).

Directory POWD:[PUBLIC.EXE.SPECPLOT]
     SPECPLOT - Peak finding routine from raw data.

Directory POWD:[PUBLIC.EXE.VAXCONV]
     VAXCONV - General raw and d-I file interconversion.
     FILECONV - is a common alias for VAXCONV.

Directory POWD:[PUBLIC.EXE.XRD]
     XRD - The Penn State Shell that allows the execution of a 
number of programs.  We have only implemented the data base 
features of this shell at the moment.  They are the codes to 
access the full PDF2 ICDD/JCPDS powder diffraction data base 
and the NBS/ICDD Crystal Data data base of lattice parameters 
and the NBS/ICDD/Sandia electron diffraction data base.

Directory POWD:[PUBLIC.EXE.XRF]
     ALLINES - to display all X-ray Fluorescence lines near a 
     	       specified energy or 2-Theta.
     ELEMENT - To display all the XRF lines from any element.
     XRFQED - to search and identify elements from a WDS (dif type) file.

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