THE FOLLOWING ARE THE FILE CONVENTIONS USED IN THE X-RAY PROGRAMS. THE ACTUAL FILES WILL BE STORED IN THE USER DIRECTORY. FILE USE .AIDS FILE CREATED BY FRONTEND PROGRAM FROM NIST FOR THE PROGRAM NBS*AIDS83, OR FROM THE POWDER PROGRAM BY SMITH, IF REQUESTED. .ADR ASCII FILE FROM SIEMENS (D-I) FOR GMSEARCH PHASE IDENTIFICATION. THIS FILE FORMAT WITHIN THE XRD SYSTEM IS USED AS A STANDARD. THE WORD 'PEAK ' TRIGGERS THE READING OF D-I'S WITH THE FORMAT (16X,F7.4,2X,I3) .AMO FILE OF AMORPHOUS MATERIAL USED IN PERCENT CRYSTALLINITY .ANL FILE USED IN THE ARGONNE CELL REFINEMENT LEAST SQUARES .APP APPLEMAN INPUT FILE FOR LEAST SQUARES CELL REFINEMENT .ASC FULL SPECTRA (ASCII) FILE FROM SIEMENS FROM 5.0-75.0 DEGREES IN 0.02 STEP **** NOTE THAT THIS FORMAT IS THE STANDARD FORMAT FOR THE RAW DATA FOR THE XRD SYSTEM. IF ONE WANTS TO 'KERMIT' A RAW DATA FILE TO THE XRD SYSTEM, THE FORMAT IS CARD 1: TITLE (A80) CARD 2: START,FINISH,STEP,TIME (4F10.5) CARD 3-N: COUNTS (10F8.0) CONVERSION ROUTINES ARE GIVEN ON THE MISC MENU FOR REFORMATTING MANUFACTURERS' DATA INTO THIS FORMAT .AWA FULL SPECTRA (ASCII) FILE FROM SIEMENS FOR WARREN-AVERBACH (IE, ONLY A PROFILE OF ONE PEAK). .BAT CONTROL FILE USED FOR 'BATCH' RUN OF PROGRAMS. THESE JOBS CAN TAKE A CONSIDERABLE AMOUNT OF TIME, THUS THEY ARE BETS RUN IN 'BATCH'. THE FOLLOWING MENUS HAVE 'BATCH' OPTIONS: JOHNSON/VAND (OPTION 5) LOUER (OPTION 18) QUANT (OPTION 6) TAUPIN (OPTION 35) VISSER'S ITO (OPTION 2) WERNER (OPTION 22) .BIN BINARY FILE, CREATED OPTION BINARY OF POWDER TO STORE TABLES OF SCATTERING FACTORS, SYMMETRY POSITIONS, ABSORPTION TABLES THIS FILE EXTENSION IS ALSO USED IN THE JOHNSON/VAND SEARCH/MATCH FOR BINARY FILES OF THE DATABASE. THIS FILE IS NOT TRANSFERABLE! THIS EXTENSION IS USED FOR THE BINARY FILES OF THE JOHNSON/VAND SEARCH/MATCH PROGRAM AS WELL. SEE *QUANT.BIN BELOW .BKG FULL SPECTRA FILE WITH BACKGROUND REMOVED IN GMQUANT PROGRAMS ENTERR AND ENTERU .CHM FILE FOR USE WITH CLAY CHEMICAL ANALYSIS PROGRAMS .CMB OUTPUT FILE FROM POWDER , FOR INPUT TO PROGRAM 'COMBIN'--TO ADD SPECTRA .CI ASCII FILE TRANSFERRED FROM THE PHILIPS APD (D-I) NOTE: THIS IS FORMAT OF PHILIPS 3600 .CNUMS ASCII SERIES OF CRYSTAL DATA NUMBERS THAT CAN BE ACCESSED BY THE CDROM DISPLAY PROGRAM TO VIEW A SERIES OF CRYSTAL DATA ENTRIES. THESE FILES CAN MERGED, EDITED, AND USER MODIFIED, BUT FOR USE WITH MOST OF THE SOFTWARE, THEY MUST HAVE: 1) EACH NUMBER ONLY ONCE (NO DUPLICATES) AND 2) BE IN INCREASING ORDER (SMALL TO BIG). .COE FOURIER COEFFICIENTS OBTAINED IN WARREN-AVERBACH ANALYSIS FOR BROADENED PEAKS .COES FOURIER COEFFICIENTS OBTAINED IN WARREN-AVERBACH ANALYSIS FOR STANDARD PEAKS .COX ASCII INPUT FILE FOR RIETVELD ANALYSIS USING THE COX CODES .DAI ASCII FILE TRANSFERRED FROM SIEMENS PDP11/73 RUNNING RSX WITH NEW D-I FORMAT .DI ASCII FILE TRANSFERRED FROM THE PHILIPS APD (D-I) NOTE: THIS IS FORMAT OF PHILIPS 3720 (DG STYLE) .DIF ASCII FILE ASSOCIATED WITH INPUT FOR ALLAN BROWN'S LEAST SQUARES .DLS ASCII FILE ASSOCIATED WITH MODEL PROGRAM FOR DISTANCE LEAST SQUARES .DRL FILE CONTAINING THE INFORMATION NECESSARY FOR THE MODEL (DRILL) PROGRAM .DSP FILE CONTAINING THE D-SPACINGS FOR A GOEHNER/ GARBAUSKAS SEARCH/MATCH .DUP FILE FROM DUPONT WITH A FORMAT DESCRIBED IN THE INTRODUCTION OF THE CODE ON THE MISC MENU .EDD FILE USED IN ELECTRON DIFFRACTION PROGRAMS (XRD- NUMBER 37) FOR FILES OF R* DATA .EXT FILES USED WITH THE ELECTRON DIFFRACTION DATABASE FOR STORAGE OF INFORMATION .FRD FULL SPECTRA (ASCII) FROM SCINTAG IN FASTSCAN MODE OF RAW DATA AT MRL/PSU .GOB GOBEL-WILSON INPUT FILE FOR CELL DETERMINATION .GRA FILE CONTAINING REFERENCE NUMBERS OF A GRAPHICS SOLUTION OF AN UNKNOWN .GUS FILE CONTAINING REFERENCE NUMBERS OF A 'GUESSED' SOLUTION OF AN UNKNOWN USED IN CLAY/APD 'QIN' AND GMQUANT 'GUESS' .HPGL FILE CREATED WITH HP 7475A COMMANDS TO ALLOW PLOTING. THIS FILE IS IN HP GRAPHICS LANGUAGE .IND FILE CONTAINING CELL PARAMETERS AND HKL SET FOR PATTERNS .KOHL KOHLBECK INPUT FILE FOR CELL DETERMINATION .LAT FILE FOR PROGRAM NBS*LATTICE--TO ANALYZE LATTICE RELATIONSHIPS---SINGLE PHASES .LAY FILE USED IN THE MIXED-LAYER CLAY SYSTEMS--THESE FILES CONTAIN THE INPUT TO THE PROGRAM THAT CALCULATES THE PROFILE .LAZY FILE USED IN LAZY PULVERIX .LSQ FILE USED IN LEAST SQUARES LCLSQ .LOU FILE FOR LOUER'S INDEXING PROGRAM CALLED DICVOL FOR CELL DETERMINATION .MAIL FILE THAT ARE PRODUCED WITH 'BATCH JOBS' THAT ARE NORMALLY SEND USING "MAIL" BACK TO THE USER. IF, HOWEVER, THE 'BATCH JOB' EXCEEDS THE ALLOWED TIME OF 1 HOUR OF CPU TIME, THE RESULTS ARE LEFT IN THE XXXXXXX.MAIL FILE. IF THE 'BATCH JOB' COMPLETES SUCCESSFULLY, THE XXXXXXX.MAIL FILE IS SENT BACK USING "MAIL" AND THEN DELETED. THE FOLLOWING MENUS US THIS TECHNIQUE: AIDS (OPTION 24) JOHNSON/VAND (OPTION 5) LOUER (OPTION 18) TAUPIN (OPTION 35) VISSER'S ITO (OPTION 2) WERNER (OPTION 22) .MAS FILE USED IN WARREN-AVERBACH THAT HAVE BEEN DATA MASSAGED .MDL FILE CREATED FROM WITH 'MODEL' THAT WILL PROVIDE INPUT TO THE SET UP PROGRAM OF 'NAMOD' .MOD FILE CREATED IN SET UP PROGRAM OF 'NAMOD' WHICH PROVIDES INPUT TO THE GRAPHICS PROGRAM .NBS FILE CONTAINING 'APPLEMAN' INPUT BUT WITH FORMAT THAT LSQ85 NEEDS .NI FILE FROM MRL/PSU WITH SCINTAG PEAKS (D-I) IN ASCII .NID FILE FROM MRL/PSU WITH SCINTAG PEAKS (D-I) IN ASCII .NDX FILE WITH LIST OF PDF NUMBERS THAT SATISFY MULTIPHASE MIXTURE FROM CLAYTON'S XRDSRCH .OUT FILE FROM ANY PROGRAM THAT CONTAINS THE OUTPUT FROM THAT PROGRAM--TYPED OR PRINTED .OUT1 FILE WITH LONG PRINTED OUTPUT FROM XRDSRCH .OUT2 FILE WITH LONG PRINTED OUTPUT FROM XRDSORT .OUT3 FILE WITH LONG PRINTED OUTPUT FROM XRDLSQ .OUTR FILE WITH FOURIER COEFFICIENTS FROM ROOF'S STRESS-STRAIN ANALYSIS .PIR ASCII FILE ASSOCIATED WITH INPUT FOR ALLAN BROWN'S LEAST SQUARES .PNUMS ASCII FILE OF PDF NUMBERS (I8) OF JCPDS-ICDD NUMBERS THAT CAN BE READ BY THE CDROM DISPLAY SOFTWARE TO SELECT A SERIES OF NUMBERS TO DISPLAY A SERIES OF JCPDS-ICDD PDF ENTRIES. THESE FILES CAN MERGED, EDITED, AND USER MODIFIED, BUT FOR USE WITH MOST OF THE SOFTWARE, THEY MUST HAVE: 1) EACH NUMBER ONLY ONCE (NO DUPLICATES) AND 2) BE IN INCREASING ORDER (SMALL TO BIG). .PDS FILE CONTAINING INPUT FOR CLAYTON'S XRDQUAL SET OF PROGRAMS .PKS FILE CONTAINING PEAK AND INTEGRATED OUTPUT FROM VISSER'S PEAK PROGRAM .POD FILE FOR INPUT TO THE DUPONT PROGRAM PODEX FOR LATTICE PARAMETER LEAST SQUARES REFINEMENT .POL FILE FOR POLYMER FOR DETERMINATION OF PERCENT CRYSTALLINITY .PREP FILE FROM INTERACTIVE FRONTEND TO SET UP PARAMETERS FOR PEAK FINDING .PRF FILE CREATED IN LAZY PULVERIX WITH PROFILE INFORMATION .PROP FILE CREATED IN JOHNSON/VAND SEARCH/MATCH FOR USER SUBFILES CONTAINING THE ASCII DATA FOR PROPRIETARY PATTERNS .PWD FILE PREPARED BY SETUPPWD (IN POWDER) FOR INPUT TO DINT12 OR POWD12 .RAS ASCII FILE TRANSFERRED FROM SIEMENS PDP11/73 RUNNING RSX WITH NEW RAW DATA FORMAT. MUST BE CONVERTED TO A *.ASC FILE FOR USAGE WITH XRD. .RD ASCII FILE TRANSFERRED FROM THE PHILIPS APD (RAW DATA) THERE ARE APPARENTLY 2 DIFFERENT FORMATS FOR THIS SINCE OUR APD 3600 AND TEXACO'S 3720 ARE NOT THE SAME. .RES FILE OF PARTICLE SIZE RESULTS FROM COHEN'S WARBAK PROGRAM .RDI FILE OF D-I PAIRS AS EXPECTED FROM A RIGAKU-APD FOR ENTERING INTO VARIOUS PROGRAMS .RRD FILE OF RAW DATA--INTENSITIES--FROM THE RIGAKU-APD FOR ENTERING INTO PEAK PROGRAMS .RVD ASCII INPUT FILE FOR RIETVELD ANALYSIS USING THE BAERLOCHER CODES .SEA FILE CONTAINING REFERENCE NUMBERS OF A NUMERIC SOLUTION OF AN UNKNOWN .SDI FILE OF D-I PAIRS FROM SCINTAG AUTOMATIC POWDER DIFFRACTOMETER .SIM ASCII FILE OF A PROFILE FROM THE SIMUL PROGRAM .SRD FILE OF INTENSITY DATA FROM SCINTAG AUTOMATIC POWDER DIFFRACTOMETER. THIS IS A STEPSCAN ASCII RAW DATA FILE .SM FILE FOR INPUT TO GMSEARCH USING THE JOHNSON/VAND SEARCH/MATCH PROGRAM .SRC ASCII FILE FROM SIEMENS (D-I) FOR GMSEARCH PHASE IDENTIFICATION .STD FILE THAT THE SPECTRUM IS TO BE TREATED AS A 50:50 MIXTURE WITH CORUNDUM .STR FILE OF STRAIN COEFFICIENTS RESULTS FROM COHEN'S WARBAK PROGRAM .TAU TAUPIN INPUT FILE FOR CELL DETERMINATION .TED ASCII INPUT FILE FOR RIETVELD ANALYSIS USING THE PRINCE CODES .TEMP BINARY FILES (USED IN TEKTRONICS 4010/4014 GRAPHICS) IN WARREN-AVERBACH .TEP ASCII INPUT FILE FOR THE ORTEP PLOT PROGRAM .TXT ASCII FILES THAT CONTAIN INFORMATION, SUCH AS HELP FOR A SPECIFIC PROGRAM OR SPECIFIC MENU .UNK FILE THAT THE SPECTRUM IS TO BE TREATED AS AN UNKNOWN MATERIAL .USRPDF SUBFILES CREATED IN TOBY'S LOGIC PROGRAM CONTAINING USER SUBFILES .VIS VISSER INPUT FILE FOR CELL DETERMINATION .WER WERNER INPUT FILE FOR CELL DETERMINATION .WIL ASCII INPUT FILE FOR RIETVELD ANALYSIS USING THE WILES AND YOUNG CODES .XDA INTERNAL FORMAT OF INTENSITY DATA FOR THE WILES AND YOUNG CODES .XRD OUTPUT FILE FROM A GOEHNER/GARBAUSKAS SEARCH/ MATCH .X1 A RAW DATA FILE GENERATED ON THE VAX (AND STORED AS BINARY) ON THE NICOLET APD .X2 A PEAK DATA FILE (D-I'S) GENERATED ON THE VAX (AND STORED BINARY) ON THE NICOLET APD *QUANT.BIN A DATABASE FILE, USED IN GMQUANT FOR EITHER USER FILES, OR PUBLIC FILES OF FULL SPECTRA FOR QUANT. ANALYSIS FORMAT IS AS FOLLOWS: TITLE(1:66) NAME TITLE IS CHARACTER*1 TITLE(67:75) DATE OF UPDATE TITLE(76:80) PREP CODE ICHEM(20) CHEM ELEMENTS ICHEM IS CHARACTER*2 IPNCT PERCENT*100 OF EACH ELEMENT IPNCT IS INTEGER*2 START STARTING ANGLE REAL (5.0) FINISH FINISH ANGLE REAL (75.0) STEP STEP SIZE REAL (0.02) TIME COUNTING TIME REAL (1.00) RATIO RIR REAL (ANY) RDATA(3501) COUNTS (FINISH-START) (------------- )+1 STEP INTEGER*2 ****************************************************************************** The following files can appear in your directory, after a run of the XRD system. If you delete them, they will just appear again after the next run of XRD. They are used for specfic purposes as follows: ERR.TXT ASCII FILE (IT COULD BE EMPTY), WHICH CONTAINS INFORMATION FOR DETECTION AND TRACING OF ERRORS. IT IS PRODUCED IN THE PDF2/CDIF PROGRAMS THAT ACCESS THE FULL FILES. PDF_TABLE.TMP A BIT-MAPPED FILE THAT IS USED IN THE CDROM PDF-2 PROGRAM. PDF2ERR.LIST A FILE CONTAINING ERROR MESSAGES FROM TOBY'S POWDER SUITE. SPECIFICALLY, THE MESSAGE WILL PROBABLY TELL YOU THAT THE FILE 'JCPDS.DIRECT' IS NOT ON-LINE. PRINT.PDFCARD THE LAST 'IMAGE' OF A PDF ENTRY THAT HAS BEEN ACCESSED BY THE USER IN THE CDROM SOFTWARE REFRESH.TMP FILE USED IN CDROM SOFTWARE TO 'HOLD' THE CURRENT SCREEN OF NAMES AND REFERENCE NUMBERS THAT CAN BE SELECTED BY RELATIVE NUMBER. THIS FILE IS PRODUCED BY A CONTROL Z (NOT NICE!) WITHIN THAT MENU (WHEN CONTROL Z IS NOT ONE OF THE OPTIONS!) TABLE.TMP BIT-MAPPED FILE THAT IS USED IN LATTICE TO STORE THE RESULTS FROMM THE LAST SEARCH USING MENU 12. THIS FILE WILL BE PURGED DOWN TO ONE COPY--YOUR LAST SEARCH IN LATTICE. *************************************************************************** THE FOLLOWING TABLE SHOWS WHICH TYPES OF FILES ARE USED BY EACH PROGRAM. 1 VISSER'S PEAK *.ASC *.OUT *.PREP *.PKS 2 VISSER'S ITO *.ADR *.OUT *.PKS *.SRC *.VIS 3 APPLEMAN *.ADR *.APP *.OUT *.PKS *.SRC 4 POWDER *.AIDS *.BIN *.CMB *.OUT *.PWD 5 JOHNSON/VAND *.ADR *.BIN *.DSP *.OUT *.PKS *.PROP *.PNUMS *.SM *.SRC 6 GMQUANT *.ASC *.BKG *.GUS *.OUT *.STD *.UNK *QUANT.BIN 7 GOBEL-WILSON *.GOB 8 HELP *.TXT 9 CLAYCHEM *.CHM *.OUT 10 POLYMER *.POL 11 NBS-LSQ85 *.APP *.NBS *.OUT 12 LATTICE *.CNUMS *.LAT *.OUT 13 RIETVELD DEPENDS ON WHICH PROGRAM 1) BAERLOCHER *.RVD 2) COX *.COX 3) WILES AND YOUNG *.WIL 4) PRINCE *.TED 5) GSAS 14 COPY TESTCASES 15 FUNCTIONAL GROUPS *.PNUMS *.SCR 16 KOHLBECK *.KOHL 17 MODEL *.DRL *.PWD 18 LOUER *.LOU *.OUT *.PKS *.VIS 19 ARGONNE *.ANL *.CI *.DI *.LSQ *.VIS 20 COHEN *.AWA *.COE *.MAS *.TEMP 21 TRANSFER ALL MANUFACTURER'S ASCII FILE NAMES 22 WERNER *.OUT *.PKS *.VIS *.WER 23 GOEHNER/GARBAUSKAS *.PNUMS *.DSP *.OUT *.SM *.XRD 24 AIDS *.AIDS *.OUT 25 CLAYTON *.NDX *.OUT1 *.OUT2 *.OUT3 *.PDS 26 MISC UTILITIES 27 MIXED LAYER *.CI *.LAY *.RD 28 PANGBORN 29 MINERAL 30 LCLSQ *.LSQ *.OUT 31 ROOF *.OUTR *.ROOF 32 LAZY PULVERIX *.LAZY *.OUT *.PRF *.PWD 33 ORTEP *.TMP *.TEP 34 PODEX *.POD 35 TAUPIN *.OUT *.TAU 36 NAMOD *.MDL *.MOD *.PWD 37 EDD *.CNUMS *.EDD *.EXT 38 DISPLAY DATABASES *.CNUMS *.PNUMS 39 TOBY *.TOBY *.USRPDF 40 BROWN *.DIF *.PIR 41 SHADOW 42 MRL CONVERSIONS *.X1 *.X2 42 ALFRED CONVERSIONS THE FOLLOWING ARE SOME OF THE FILE CONVENTIONS USED BY VAX/VMS FILE USE .CLD COMMAND LANGUAGE DEFINITION .COM COMMAND FILE .DAT DATA FILE .FOR FORTRAN PROGRAM (FILE) .EXE EXECUTABLE FILE .HLP HELP FILES .HLB HELP FILES .OBJ A OBJECT FILE .OLB A LIBRARY REVISION DATES: JULY 17, 1989