| 1 | ************************************************************************ |
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| 2 | * * |
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| 3 | * Copyright 1987-1990 Michael M. J. Treacy and Michael W. Deem * |
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| 4 | * * |
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| 5 | ************************************************************************ |
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| 6 | ******************* Source file DIFFaX.par ****************** |
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| 7 | ************************************************************************ |
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| 8 | * Note that arrays are defined so that the most changed subscript is * |
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| 9 | * first. This usually means that the order is (column, row). * |
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| 10 | * * |
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| 11 | ************************************************************************ |
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| 12 | ************** Description of DIFFaX parameters ************* |
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| 13 | ************************************************************************ |
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| 14 | * MAX_L - the maximum number of layer types allowed * |
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| 15 | * MAX_A - the maximum number of atoms per layer * |
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| 16 | * MAX_TA - the maximum number of different atom types * |
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| 17 | * MAX_SP - the maximum number of points in the spectrum * |
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| 18 | * SADSIZE - the array size for the selected area diffraction * |
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| 19 | * pattern. * |
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| 20 | * XP_MAX - the maximum number of layers that can be * |
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| 21 | * explicitly sequenced non-recursively. * |
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| 22 | * RCSV_MAX - the maximum number of layers that can be * |
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| 23 | * explicitly sequenced recursively. RCSV_MAX should * |
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| 24 | * not exceed 2**MAX_BIN - 2 * |
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| 25 | * MAX_NAM - the maximum allowable number of characters in a * |
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| 26 | * filename * |
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| 27 | * MAX_BIN - Maximum number of 'bits' to be used in binary * |
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| 28 | * representation of RCRSV_MAX+2 * |
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| 29 | * FFACT_SIZE - Array size for pre-computed Lorentzian used for * |
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| 30 | * computing the lateral (a-b) size broadening. * |
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| 31 | * N_SIGMAS - Number of half-widths to compute Lorentzian. The * |
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| 32 | * remainder of the array goes linearly to zero. * |
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| 33 | * inf_width - Layer width in Angstroms that DIFFaX considers to * |
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| 34 | * be infinite, with no detectable size broadening. * |
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| 35 | * ip - standard input device number * |
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| 36 | * op - standard output device number * |
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| 37 | * df - unit that the structure data file will be * |
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| 38 | * read from. * |
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| 39 | * sf - unit that the standard scattering factor data * |
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| 40 | * will be read from. * |
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| 41 | * dp - unit that the structure data dump will be * |
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| 42 | * written to. * |
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| 43 | * sy - unit that the symmetry evaluation data will * |
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| 44 | * be written to. * |
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| 45 | * sk - unit that the streak data will be written to. * |
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| 46 | * sp - unit that the spectrum data will be written to. * |
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| 47 | * sa - unit that the 8-bit binary formatted selected * |
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| 48 | * area diffraction pattern data will be written to. * |
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| 49 | * scrtch - unit that the scratch file will be used on. * |
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| 50 | * CLIP - allowed length of filename appendages. * |
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| 51 | * UNKNOWN - flag indicating whether or not the symmetry * |
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| 52 | * point-group has been defined by the user * |
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| 53 | * * |
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| 54 | ************************************************************************ |
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| 55 | ****************** Declaration of parameters ***************** |
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| 56 | ************************************************************************ |
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| 57 | * |
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| 58 | implicit none |
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| 59 | integer*4 MAX_L, MAX_A, MAX_TA, MAX_SP, SADSIZE |
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| 60 | parameter (MAX_L=20,MAX_A=200,MAX_TA=20,MAX_SP=20001,SADSIZE=256) |
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| 61 | integer*4 XP_MAX, RCSV_MAX, MAX_NAM, MAX_BIN |
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| 62 | parameter (XP_MAX=5000, RCSV_MAX=1022, MAX_NAM=31, MAX_BIN=10) |
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| 63 | integer*4 FFACT_SIZE, N_SIGMAS |
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| 64 | parameter (FFACT_SIZE=201, N_SIGMAS=7) |
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| 65 | real*8 inf_width |
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| 66 | parameter (inf_width=1.0D4) |
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| 67 | integer*4 ip, op, df, sf, dp, sy, sp, sk, sa |
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| 68 | parameter (ip=5,op=6,df=2,sf=4,dp=10,sy=11,sp=12,sk=13,sa=14) |
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| 69 | integer*4 scrtch |
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| 70 | parameter (scrtch = 3) |
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| 71 | integer*4 CLIP |
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| 72 | parameter (CLIP = 14) |
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| 73 | integer*4 UNKNOWN |
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| 74 | parameter (UNKNOWN = -1) |
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| 75 | * define some useful numerical constants |
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| 76 | complex*16 C_ZERO, C_ONE |
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| 77 | parameter (C_ZERO = (0.0D0,0.0D0), C_ONE = (1.0D0,0.0D0)) |
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| 78 | real*8 ZERO, QUARTER, HALF, ONE, TWO, THREE, FOUR, FIVE, |
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| 79 | | SIX, EIGHT, TEN, TWELVE, TWENTY, FIFTY, HUNDRED, |
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| 80 | | ONE_EIGHTY |
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| 81 | parameter (ZERO = 0.0D0, QUARTER = 0.25D0, HALF = 0.5D0, |
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| 82 | | ONE = 1.0D0, TWO = 2.0D0, THREE = 3.0D0, FOUR = 4.0D0, |
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| 83 | | FIVE = 5.0D0, SIX = 6.0D0, EIGHT = 8.0D0, TEN = 10.0D0, |
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| 84 | | TWELVE = 12.0D0, TWENTY = 20.0D0, FIFTY = 50.0D0, |
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| 85 | | HUNDRED = 100.0D0, ONE_EIGHTY = 180.0D0) |
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| 86 | real*8 eps1, eps2, eps3, eps4, eps5, eps6, eps7, eps8, eps9, |
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| 87 | | eps10, eps14 |
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| 88 | parameter (eps1 = 1.0D-1, eps2 = 1.0D-2, eps3 = 1.0D-3, |
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| 89 | | eps4 = 1.0D-4, eps5 = 1.0D-5, eps6 = 1.0D-6, |
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| 90 | | eps7 = 1.0D-7, eps8 = 1.0D-8, eps9 = 1.0D-9, |
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| 91 | | eps10 = 1.0D-10, eps14 = 1.0D-14) |
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| 92 | real*8 EIGHTBITS, FIFTEENBITS, SIXTEENBITS |
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| 93 | parameter (EIGHTBITS = 256.0D0, FIFTEENBITS = 32768.0D0, |
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| 94 | | SIXTEENBITS = 65536.0D0) |
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| 95 | * |
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