C
C THIS PROGRAM NEEDS AT LEAST 522 kB OF FREE MEMORY TO RUN. CHECK
C THIS BY RUNNING THE DOS COMMAND CHKDSK.
C **********************************************************************
C
C
C
C --------------------------------------------------------------
C --------------------------------------------------------------
C --------------------------------------------------------------
C | TO EXECUTE THE PROGRAM, TYPE : |
C | |
C | DICVOL91 "DATA FILE NAME" "OUTPUT FILE NAME" |
C --------------------------------------------------------------
C --------------------------------------------------------------
C --------------------------------------------------------------
C
C
C A FILE EXAMPLE.DAT IS SUPPLIED FOR TESTING THE PROGRAM.
C
C
C ======================================================================
C ==========================================================================
C
C DDDDDDD IIII CCCCCC VV VV OOOOOO LL 999999 11
C DD DD II CC CC VV VV OO OO LL 99 99 1111
C DD DD II CC VV VV OO OO LL 99 99 111 11
C DD DD II CC VV VV OO OO LL 9999999 11
C DD DD II CC VV VV OO OO LL 99 11
C DD DD II CC CC VVVV OO OO LL LL 99 99 11
C DDDDDDD IIII CCCCCC VV OOOOOO LLLLLLLL 999999 1111
C
C ==========================================================================
C ======================================================================
C
C DICVOL91-VERSION PC : 30/06/1992
C
C (VERSION WITH SCREEN AND FILE OUTPUT - 19/03/93)
C
C TRIAL AND ERROR METHOD FOR THE AUTOMATIC INDEXING OF POWDER DIFFRACTION
C PATTERNS - VARIATION OF PARAMETERS BY SUCCESSIVE DICHOTOMY.
C THIS VERSION INCLUDES PARTITION OF VOLUME SPACE.
C THE FOLLOWING CRYSTALLINE SYSTEMS CAN BE EXAMINED :
C CUBIC, TETRAGONAL,HEXAGONAL, ORTHORHOMBIC, MONOCLINIC
C AND TRICLINIC.
C
C PRECURSOR PROGRAMS : P1 AND P2 (REF. 1), DICVOL (REF. 2)
C
C DICVOL91 HAS BEEN WRITTEN BY D. LOUER AND A. BOULTIF (REFS. 3)
C
C FOR FURTHER INFORMATION CONTACT
C D. LOUER
C LABORATOIRE DE CRISTALLOCHIMIE
C UNIVERSITE DE RENNES I
C CAMPUS DE BEAULIEU
C 35042 RENNES CEDEX -FRANCE-
C TEL. (33) 99-28-62-48
C FAX (33) 99-38-34-87
C E-MAIL LOUER@CICB.FR
C
C ---------------------------------------------------------------
C | G E N E R A L I N S T R U C T I O N S |
C ---------------------------------------------------------------
C
C DICVOL PROPOSES SOLUTIONS; THE USER DISPOSES OF THEM.
C THE AUTHORS DISCLAIM RESPONSABILITY FOR ALL USE OF THIS
C PROGRAM, WHETHER GOOD, BAD OR INDIFFERENT.
C
C DATA CARDS
C ----------
C
C CARD 1 TITLE FORMAT(16A4)
C
C
C CARD 2 N,ITYPE,JC,JT,JH,JO,JM,JTR FREE FORMAT
C
C N NUMBER OF LINES USED.
C ITYPE SPACING DATA TYPE.
C =1 THETA BRAGG IN DEGREES.
C =2 2-THETA ANGLE IN DEGREES.
C =3 D-SPACING IN ANGSTROMS.
C =4 Q SPECIFIED IN Q-UNITS AS E+04/D**2.
C JC =0 CUBIC SYSTEM IS NOT TESTED.
C =1 CUBIC SYSTEM IS TESTED.
C JT =0 TETRAGONAL SYSTEM IS NOT TESTED.
C =1 TETRAGONAL SYSTEM IS TESTED.
C JH =0 HEXAGONAL SYSTEM IS NOT TESTED.
C =1 HEXAGONAL SYSTEM IS TESTED.
C JO =0 ORTHORHOMBIC SYSTEM IS NOT TESTED.
C =1 ORTHORHOMBIC SYSTEM IS TESTED.
C JM =0 MONOCLINIC SYSTEM IS NOT TESTED.
C =1 MONOCLINIC SYSTEM IS TESTED.
C JTR =0 TRICLINIC SYSTEM IS NOT TESTED.
C =1 TRICLINIC SYSTEM IS TESTED.
C
C
C CARD 3 AMAX,BMAX,CMAX,VOLMIN,VOLMAX,BEMIN,BEMAX FREE FORMAT
C
C AMAX MAXIMUM VALUE OF UNIT CELL DIMENSION A IN ANGSTROMS.
C (IF AMAX= 0.0 DEFAULT= 20. ANGSTROMS)
C BMAX MAXIMUM VALUE OF UNIT CELL DIMENSION B IN ANGSTROMS.
C (IF BMAX= 0.0 DEFAULT= 20. ANGSTROMS)
C CMAX MAXIMUM VALUE OF UNIT CELL DIMENSION C IN ANGSTROMS.
C (IF CMAX= 0.0 DEFAULT= 20. ANGSTROMS)
C VOLMIN MINIMUM VOLUME FOR TRIAL UNIT CELLS IN ANGSTROMS**3.
C VOLMAX MAXIMUM VOLUME FOR TRIAL UNIT CELLS IN ANGSTROMS**3.
C (IF VOLMAX= 0.0 DEFAULT= 1500. ANGSTROMS**3)
C BEMIN MINIMUM ANGLE FOR UNIT CELL IN DEGREES
C (IF BEMIN= 0.0 DEFAULT= 90. DEGREES).
C BEMAX MAXIMUM ANGLE FOR UNIT CELL IN DEGREES
C (IF BEMAX= 0.0 DEFAULT= 125. DEGREES).
C
C
C CARD 4 WAVE,POIMOL,DENS,DELDEN FREE FORMAT
C
C WAVE WAVELENGTH IN ANGSTROMS (DEFAULT=0.0 IF CU K ALPHA1).
C POIMOL MOLECULAR WEIGHT OF ONE FORMULA UNIT IN A.M.U.
C (DEFAULT =0.0 IF FORMULA WEIGHT NOT KNOWN).
C DENS MEASURED DENSITY IN G.CM(-3)
C (DEFAULT =0.0 IF DENSITY NOT KNOWN).
C DELDEN ABSOLUTE ERROR IN MEASURED DENSITY.
C
C
C CARD 5 EPS,FOM FREE FORMAT
C
C EPS =0.0 THE ABSOLUTE ERROR ON EACH OBSERVED LINE
C IS TAKEN TO .03 DEG. 2THETA, WHATEVER THE
C SPACING DATA TYPE (ITYPE IN CARD 2).
C =1.0 THE ABSOLUTE ERROR ON EACH OBSERVED LINE IS
C INPUT INDIVIDUALLY IN THE FOLLOWING CARDS,
C TOGETHER WITH THE OBSERVED 'D(I)', ACCORDING
C WITH THE SPACING DATA UNIT.
C EPS NE 0.0 AND 1.0
C THE ABSOLUTE ERROR IS TAKEN AS A CONSTANT
C (=EPS),IN DEG. 2THETA, WHATEVER THE SPACING
C DATA TYPE (ITYPE IN CARD 2).
C FOM LOWER FIGURE OF MERIT M(N) REQUIRED FOR PRINTED
C SOLUTION(S) (DEFAULT=0.0 IF LOWER M(N)=5.0).
C
C
C CARD 6 TO 6+N D(I),EPSIL(I) FREE FORMAT
C
C (ONE FOR EACH OBSERVED LINE, UP TO N)
C D(I) VALUE DESCRIBING THE OBSERVED POSITION
C OF THIS LINE ACCORDING TO 'ITYPE'.
C EPSIL ABSOLUTE ERROR IN 'D(I)', ACCORDING TO 'ITYPE',
C ONLY IF EPS=1.0 (CARD 5).
C NOTE:
C IF ITYPE=1,2,4 THE VALUES OF 'D(I)' AND 'EPSIL(I)' MUST
C BE LISTED IN INCREASING ORDER.
C IF ITYPE=3 THEY MUST BE IN DECREASING ORDER.
C
C REFERENCES:
C 1.- LOUER, D. AND LOUER, M., METHODE D'ESSAIS ET ERREURS POUR
C L'INDEXATION AUTOMATIQUE DES DIAGRAMMES DE POUDRE,
C J. APPL. CRYST. 5, 271-275 (1972).
C 2.- LOUER, D. AND VARGAS, R., INDEXATION AUTOMATIQUE DES
C DIAGRAMMES DE POUDRE PAR DICHOTOMIES SUCCESSIVES,
C J. APPL. CRYST. 15, 542-545, (1982).
C 3.- BOULTIF, A. AND LOUER, D., INDEXING OF POWDER DIFFRACTION
C PATTERNS FOR LOW SYMMETRY LATTICES BY THE SUCCESSIVE
C DICHOTOMY METHOD, J. APPL. CRYST. 24, 987-993 (1991).
C 4.- DE WOLFF, P.M., A SIMPLIFIED CRITERION FOR THE RELIABILITY
C OF A POWDER PATTERN INDEXING, J. APPL. CRYST. 5, 108-113 (1968).
C 5.- SMITH, G. S. AND SNYDER, R. L., F(N): A CRITERION FOR RATING
C POWDER DIFFRACTION PATTERNS AND EVALUATING THE RELIABILITY
C OF POWDER-PATTERN INDEXING, J. APPL. CRYST. 12, 60-65 (1979
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dicvol91 粉晶指标化软件
共4个文件
txt:2个
in:1个
exe:1个
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2009-05-18
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dicvol91,著名的X射线多晶体衍射指标化软件,运行于DAO平台,或者命令行状态。 通过格式化的输入文件,将XRD数据输入,并可以自定义需要试验的对称性。
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dicvol91.rar (4个子文件)
test1.in 282B
dicvol91.exe 659KB
dicvol91.txt 15KB
powder-indexing-note.txt 631B
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- pengjunpc2013-06-03用不了。有教程吗?
- fdelightf2013-03-06貌似不能用啊!
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