dicvol91 粉晶指标化软件

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