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
