C PROGRAM TAUP TAUP0077 C POWDER DIAGRAMM INDEXING ROUTINE. MADE BY D.G.TAUPIN ACCORDING TO TAUP0078 C HIS PAPER IN J. APPL. CRYST. (1969) P.179. TAUP0079 C TAUP0080 C THE PURPOSE OF THE PRESENT PROGRAMM IS TO FIND THE UNIT CELL OF TAUP0081 C A NEW SPECIES, KNOWING ITS ACCURATE X-RAY POWDER DIAGRAM. IT ALLOWS TAUP0082 C FOR POSSIBLE EXTRANEOUS LINES ALTHOUGH THIS RESULTS IN LESS RELIABI- TAUP0083 C LITY AND IN MORE COMPUTING TIME SPENT. TAUP0084 C THIS ROUITNE IS NOT ADEQUATE FOR CHEMICAL ANALYSIS OF MIXTURES TAUP0085 C CONTAINING SEVERAL SPECIES WHOSE X-RAY PATTERNS ARE KNOWN; ONE SHOULD TAUP0086 C THEN USE POWDER-DATA-FILE SEARCHING ROUTINES LIKE THE JOHNSON-VAND TAUP0087 C PROGRAM DELIVERED BY A.S.T.M.. TAUP0088 C TAUP0089 C ......................................................................TAUP0090 C TAUP0091 C HOW TO USE THIS PROGRAM TAUP0092 C FIRST CARD TAUP0093 C============= TAUP0094 C COL 1-12 OPTION LETTERS ( IN ANY ORDER ) TAUP0095 C 'Q' MEANS THAT GIVEN LINE DATA ARE EXPRESSED AS TAUP0096 C Q=1/D**2 RATHER THAN D(HKL) WHICH IS THE DEFAULT TAUP0097 C OPTION ; IN THIS CASE THE GIVEN ERROR ESTIMATION RELATETAUP0098 C TO 'Q' INSTEAD OF 'D' ; TAUP0099 C (IF VALUES ARE .GT.1 THEN THEY ARE ASSUMED TO BE 10000/DSQ) C 'A' MEANS THAT GIVEN LINE DATA ARE MEASURED ANGLES; TAUP0100 C ( NORMALLY 2-THETA ) TAUP0101 C 'A1' MEANS THAT THETA ANGLES ARE TO BE READ TAUP0102 C 'A4' MEANS THAT 4-THETA ANGLES ARE TO BE READ ; TAUP0103 C TAUP0104 C IN ALL THE ABOVE CASES, THE STATED ERROR IS AN ABSOLUTE TAUP0105 C ERROR CORRESPONDING TO THE VALUE ACTUALLY READ. TAUP0106 C TAUP0107 C 'V' MEANS THAT CELLS ARE ACCEPTED ONLY IF THEY CONTAIN AN ATAUP0108 C PROXIMATELY INTEGER NUMBER OF ASYMETRICAL UNITS OR TAUP0109 C MOLECULES ; IF THIS OPTION IS TAKEN, THE SECOND CARD TAUP0110 C MUST CONTAIN ADDITIONAL VALUES FOR THE TAUP0111 C - MOLECULAR WEIGHT, TAUP0112 C - DENSITY, TAUP0113 C - ESTIMATED ERROR ON THAT DENSITY ; TAUP0114 C 'X' OVERRIDES THE NORMAL SELECTION CRITERIUM WHICH RESULTS TAUP0115 C IN PRINTING THE ONLY CELLS WHOSE VOLUME DOES NOT EXCEEDTAUP0116 C 25 ( MORE THAN THE SMALLEST ONE ALREADY FOUND, AND IS TAUP0117 C ONE OF THE 10 SMALLEST CELLS FOUND ; IF 'X' APPEARS, TAUP0118 C THE PROGRAMM WILL PRINT ALL FOUND CELLS WHOSE VOLUME ISTAUP0119 C LESS THAN THE VALUE STATED IN SECOND CARD ; TAUP0120 C 'C','T','H','O','M','3' MEAN THAT TRIALS MUST BE MADE FOR TAUP0121 C CUBIC, TETRAGONAL, HEXAGONAL, ORTHORHOMBIC, MONOCLINIC,TAUP0122 C OR TRICLINIC CELLS RESPECTIVELY ; THESE OPTIONS ARE TAUP0123 C CUMULATIVE AND IF NONE OF THEM APPEARS THEY ARE ASSUMEDTAUP0124 C TO BE ALL PRESENT ; TAUP0125 C 'P' MEANS THAT THE DATA CORRESPONDING TO THE BEST CELLS TAUP0126 C WILL ALSO BE PUNCHED ON CARDS ; TAUP0127 C 'L' PROVIDES A SPECIAL OUTPUT ON UNIT 'ILEAST' FOR FURTHER TAUP0128 C LEAST SQUARE REFINEMENT (APPLEMAN'S PROGRAM) WITH ADE TAUP0129 C QUATE FORMAT; TAUP0130 C 'Z' IS ESSENTIALLY A DEBUGGING OPTION WHICH PROVIDES ADDI TAUP0131 C TIONAL LOGGING AND A PRINTOUT OF THE INDEX TABLES AT TAUP0132 C THE BEGINNING. TAUP0133 C 'F' (FAST) SUPPRESS TRACE PRINTING OF CELLS REJECTED AS C UNINDEXABLE, ETC. C 'G' (YET FASTER) SUPPRESS TRACE PRINTING OF CELLS REJECTED C WHEN 'FIGURE OF MERIT' FALLS BELOW PRESET VALUE C ALSO 'S' PURPOSE UNCLEAR (AT LEAST TO R.SHIRLEY) - SEE LINE NO. C TAUP74-1.439 IN S/R CONTRL C C ** LOCAL DEFAULTS ** (UNIVERSITY OF SURREY, ENGLAND) C 'F', 'G', 'X' C ('F' & 'G' ARE OVER-RIDDEN IF 'Z' IS SELECTED) C TAUP0134 C COL 13-72 ANY ALPHANUMERIC TITLE WHICH WILL BE PRINTED AT THE TOP OFTAUP0135 C EACH PAGE ; TAUP0136 C TAUP0137 C SECOND CARD TAUP0138 C============== TAUP0139 C ALL THESE VALUES ARE IN !FREE FORMAT!, I.E. THEY MAY BE WRITTEN EITHERTAUP0140 C AS INTEGERS OR REAL VALUES ( WITHOUT DECIMAL EXPONENT HOWEVER ), SEPA TAUP0141 C RATED BY COMMAS; BLANK ARE DISREGARDED IN THAT CARD AND LETTERS 'I' TAUP0142 C AND 'O' ARE UNDERSTOOD AS FIGURES '1' AND '0'. TAUP0143 C THESE VALUES ARE RESPECTIVELY TAUP0144 C - NUMBER OF GIVEN EXPERIMENTAL LINES TAUP0145 C - MAXIMUM NUMBER OF EXTRANEOUS LINES TAUP0146 C - MAXIMUM DEGENERESCENCE FACTOR MAXIMUM NUMBER OF ADDITIONAL TAUP0147 C LINES TO BE USED WHEN THE FIRST ONES LEAD TO A DEGENERATE EQUATAUP0148 C TION SYSTEM FOR CELL PARAMETER DETERMINATION (A GOOD VALUE IS TAUP0149 C 2 OR 3) TAUP0150 C - UPPER LIMIT FOR H**2+K**2+L**2 FOR THE FIRST LINE ( THIS TAUP0151 C VALUE IS USED TO COMPUTE THE UPPER LIMIT FOR H**2+K**2+L**2 OFTAUP0152 C THE FOLLOWING LINES, ASSUMING THEY ARE PROPORTIONAL TO TAUP0153 C Q=1/D**2 ( THIS IS OBVIOUSLY A ROUGHLY APPROXIMATE EXTRAPOLA TAUP0154 C TION ) TAUP0155 C - MAXIMUM TIME LIMIT ( MINUTES ); WHEN THIS LIMIT IS EXCEEDED TAUP0156 C THE PROGRAMM WILL SUSPEND ITSELF AND WRITE 2 OR MORE RESTART TAUP0157 C ING RECORDS; THIS LIMIT SHOULD BE SMALLER THAN THAT STATED IN TAUP0158 C THE 'JOB' CARD TO PREVENT IT FROM BEING KILLED BY THE TAUP0159 C OPERATING SYSTEM. TAUP0160 C - MAXIMUM VOLUME OF THE UNIT CELL (ANGSTROEM**3) TAUP0161 C - THE MINIMAL FIGURE OF MERIT (SEE DE-WOLFF'S PAPER IN JOURNAL TAUP0162 C OF APPLIED CRISTALLOGRAPHY - 1968); USUAL VALUE = 4; HIGHER TAUP0163 C VALUES MAY BE STATED IF EXPERIMENTAL MEASUREMENTS ARE GOO;. TAUP0164 C WHEN OPTION 'V' IS PRESENT TAUP0165 C - MOLECULAR MASS ( OR MASS OF THE ASYMETRIC UNIT ) TAUP0166 C - DENSITY ( GRAMS/CM**3 ) TAUP0167 C - RELATIVE ESTIMATED ERROR ON THAT DENSITY TAUP0168 C TAUP0169 C=============# NOTE THAT YOU MAY LEAVE ALL OR PART OF THESE TWO FIRST TAUP0170 C CARDS BLANK; THEN THE PROGRAM WILL USE DEFAULT VALUES WHICH ARE TAUP0171 C - ALL SYSTEM TESTED; TAUP0172 C - LINES WILL BE COUNTED TO FIND THEIR EFFECTIVE NUMBER; TAUP0173 C - NO EXTRANEOUS LINES ALLOWED; TAUP0174 C - DEGENERESCENCE FACTOR EQUAL TO 2 ; TAUP0175 C - H**2+K**2+L**2 LIMITED TO 6 FOR THE FIRST LINE; TAUP0176 C - NO TIME LIMIT, THEN NO RESTART ; TAUP0177 C - MAXIMUM VOLUME = 1000 ANGSTROEM**3 ; TAUP0178 C - FIGURE OF MERIT EQUAL TO 4 ; TAUP0179 C TAUP0180 C FOLLOWING CARDS TAUP0181 C================== TAUP0182 C ONE CARD FOR EACH LINE; FORMAT IS (F10.0,F10.0,1X,A1,3I3) ; TAUP0183 C VALUES ARE RESPECTIVELY TAUP0184 C - D(HKL) IN ANGSTROEMS OR 1/D(HKL)**2 IF 'Q' OPTION; TAUP0185 C - ABSOLUTE ESTIMATED ERROR ON D(HKL) OR ON Q=1/D**2 IF 'Q' OPT; TAUP0186 C IF THIS VALUE IS BLANK, THEN EXTRAPOLATION IS MADE ASSUMING TAUP0187 C THE ERROR ON 1/D IS CONSTANT ; TAUP0188 C - COL 22 ANY NON BLANK CHARACTER MEANS THAT THIS LINE MAY TAUP0189 C BE EXTRANEOUS; THIS ALLOWS THE PROGRAMM TO CONTINUE A TRIAL TAUP0190 C EVEN IF IT WAS NOT ABLE TO ASSIGN INDICES TO THAT LINE; IF TAUP0191 C ALL LINES HAVE BLANK CHARACTER IN COL-22, ALTHOUGH THE TAUP0192 C MAXIMUM NUMBER OF EXTRANEOUS LINES IS NON-ZERO, THEN ALL TAUP0193 C LINES ARE CONSIDERED AS POSSIBLY EXTRANEOUS. TAUP0194 C - COL 23-25,26-28,29-31 VALUES OF H, K, L, FOR THAT LINE, TAUP0195 C IF THEY ARE KNOWN; ONLY 10 LINES ARE ALLOWED TO HAVE H,K,L TAUP0196 C INDICATIONS; TAUP0197 C TAUP0198