1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184
|
// ==========================================================================
// SeqAn - The Library for Sequence Analysis
// ==========================================================================
// Copyright (c) 2006-2026, Knut Reinert, FU Berlin
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
// * Neither the name of Knut Reinert or the FU Berlin nor the names of
// its contributors may be used to endorse or promote products derived
// from this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL KNUT REINERT OR THE FU BERLIN BE LIABLE
// FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
// DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
// SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
// CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
// LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY
// OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH
// DAMAGE.
//
// ==========================================================================
// Author: Hannes Hauswedell <hannes.hauswedell@fu-berlin.de>
// ==========================================================================
// bitScore and e-Value calculation
// ==========================================================================
// contains empiric values from blast_stat.c as well as small portions of
// code from blast_stat.c written by Tom Madden and released into the public
// domain by the NCBI.
// ==========================================================================
#ifndef __BLAST_STATISTICS_H__
#define __BLAST_STATISTICS_H__
#ifndef NCBI_INT2_MAX
#define NCBI_INT2_MAX 32767
#endif
namespace seqan2
{
// ============================================================================
// Classes
// ============================================================================
// ----------------------------------------------------------------------------
// Class KarlinAltschulValues
// ----------------------------------------------------------------------------
//NOTE(h-2): removed to clean up interface
/*
* @class KarlinAltschulValues
* @headerfile <seqan/blast.h>
* @brief An object that holds Statistical parameters
* @signature struct KarlinAltschulValues<TScore, TSpec> { ... };
*
* This is an adapter around the SeqAn scoring scheme, for use with BLAST and
* other e-value statistics. If you only use high-level Blast IO, you do not
* have to worry about this, except that you have to know that not every scoring
* scheme supported by SeqAn and not every combination of gap scores is supported.
* [@link BlastIOContext#setBlastScoringScheme @endlink/@link BlastIOContext#setScoringScheme @endlink will fail if
* a non-supported scoringScheme is passed]
*
* @section Details
*
* This data structure holds Karlin-Altschul statistical scoring
* parameters (λ, Κ, H, α, β, θ) for the given
* scoring scheme. These values are empirically derived. The ones in
* SeqAn are imported from the NCBI blast source code (blast-2.2.26).
* For an explanation of the role of λ and Κ please see these
* slides: <a href="https://www.cs.umd.edu/class/fall2011/cmsc858s/Local_Alignment_Statistics.pdf">
* https://www.cs.umd.edu/class/fall2011/cmsc858s/Local_Alignment_Statistics.pdf</a>.
*
* <b>Warning</b>, not every scoring scheme supported by SeqAn and not every
* combination of gap scores is supported.
*/
/// GENERIC
template <typename TScore, typename TSpec = void>
struct KarlinAltschulValues
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 0;
static constexpr TSize nParamSets = 0;
static double const VALUE[1][8]; // size 8 to silence warnings
};
template <typename TScore, typename TSpec>
double const KarlinAltschulValues<TScore, TSpec>::VALUE[1][8] =
{
{0,0,0,0,0,0,0,0}
};
/// BLOSUM30
// not implemented in BLAST
/// BLOSUM45
template <typename TSpec>
struct KarlinAltschulValues<Blosum45, TSpec>
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 8;
static constexpr TSize nParamSets = 16;
static double const VALUE[nParamSets][nParams];
};
template <typename TSpec>
double const KarlinAltschulValues<Blosum45, TSpec>::VALUE
[KarlinAltschulValues<Blosum45, TSpec>::nParamSets]
[KarlinAltschulValues<Blosum45, TSpec>::nParams] =
{
{(double) NCBI_INT2_MAX, (double) NCBI_INT2_MAX,
(double) NCBI_INT2_MAX, 0.2291, 0.0924, 0.2514, 0.9113, -5.7},
{13, 3, (double) NCBI_INT2_MAX, 0.207, 0.049, 0.14, 1.5, -22},
{12, 3, (double) NCBI_INT2_MAX, 0.199, 0.039, 0.11, 1.8, -34},
{11, 3, (double) NCBI_INT2_MAX, 0.190, 0.031, 0.095, 2.0, -38},
{10, 3, (double) NCBI_INT2_MAX, 0.179, 0.023, 0.075, 2.4, -51},
{16, 2, (double) NCBI_INT2_MAX, 0.210, 0.051, 0.14, 1.5, -24},
{15, 2, (double) NCBI_INT2_MAX, 0.203, 0.041, 0.12, 1.7, -31},
{14, 2, (double) NCBI_INT2_MAX, 0.195, 0.032, 0.10, 1.9, -36},
{13, 2, (double) NCBI_INT2_MAX, 0.185, 0.024, 0.084, 2.2, -45},
{12, 2, (double) NCBI_INT2_MAX, 0.171, 0.016, 0.061, 2.8, -65},
{19, 1, (double) NCBI_INT2_MAX, 0.205, 0.040, 0.11, 1.9, -43},
{18, 1, (double) NCBI_INT2_MAX, 0.198, 0.032, 0.10, 2.0, -43},
{17, 1, (double) NCBI_INT2_MAX, 0.189, 0.024, 0.079, 2.4, -57},
{16, 1, (double) NCBI_INT2_MAX, 0.176, 0.016, 0.063, 2.8, -67},
};
/// BLOSUM50
// not implemented in seqan
/// BLOSUM62
template <typename TSpec>
struct KarlinAltschulValues<Blosum62, TSpec>
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 8;
static constexpr TSize nParamSets = 12;
static double const VALUE[nParamSets][nParams];
};
template <typename TSpec>
double const KarlinAltschulValues<Blosum62, TSpec>::VALUE
[KarlinAltschulValues<Blosum62, TSpec>::nParamSets]
[KarlinAltschulValues<Blosum62, TSpec>::nParams] =
{
{(double) NCBI_INT2_MAX, (double) NCBI_INT2_MAX,
(double) NCBI_INT2_MAX, 0.3176, 0.134, 0.4012, 0.7916, -3.2},
{11, 2, (double) NCBI_INT2_MAX, 0.297, 0.082, 0.27, 1.1, -10} ,
{10, 2, (double) NCBI_INT2_MAX, 0.291, 0.075, 0.23, 1.3, -15} ,
{ 9, 2, (double) NCBI_INT2_MAX, 0.279, 0.058, 0.19, 1.5, -19} ,
{ 8, 2, (double) NCBI_INT2_MAX, 0.264, 0.045, 0.15, 1.8, -26} ,
{ 7, 2, (double) NCBI_INT2_MAX, 0.239, 0.027, 0.10, 2.5, -46} ,
{ 6, 2, (double) NCBI_INT2_MAX, 0.201, 0.012, 0.061, 3.3, -58} ,
{13, 1, (double) NCBI_INT2_MAX, 0.292, 0.071, 0.23, 1.2, -11} ,
{12, 1, (double) NCBI_INT2_MAX, 0.283, 0.059, 0.19, 1.5, -19} ,
{11, 1, (double) NCBI_INT2_MAX, 0.267, 0.041, 0.14, 1.9, -30} ,
{10, 1, (double) NCBI_INT2_MAX, 0.243, 0.024, 0.10, 2.5, -44} ,
{ 9, 1, (double) NCBI_INT2_MAX, 0.206, 0.010, 0.052, 4.0, -87} ,
};
/// BLOSUM80
template <typename TSpec>
struct KarlinAltschulValues<Blosum80, TSpec>
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 8;
static constexpr TSize nParamSets = 10;
static double const VALUE[nParamSets][nParams];
};
template <typename TSpec>
double const KarlinAltschulValues<Blosum80, TSpec>::VALUE
[KarlinAltschulValues<Blosum80, TSpec>::nParamSets]
[KarlinAltschulValues<Blosum80, TSpec>::nParams] =
{
{(double) NCBI_INT2_MAX, (double) NCBI_INT2_MAX,
(double) NCBI_INT2_MAX, 0.3430, 0.177, 0.6568, 0.5222, -1.6},
{25, 2, (double) NCBI_INT2_MAX, 0.342, 0.17, 0.66, 0.52, -1.6},
{13, 2, (double) NCBI_INT2_MAX, 0.336, 0.15, 0.57, 0.59, -3},
{ 9, 2, (double) NCBI_INT2_MAX, 0.319, 0.11, 0.42, 0.76, -6},
{ 8, 2, (double) NCBI_INT2_MAX, 0.308, 0.090, 0.35, 0.89, -9},
{ 7, 2, (double) NCBI_INT2_MAX, 0.293, 0.070, 0.27, 1.1, -14},
{ 6, 2, (double) NCBI_INT2_MAX, 0.268, 0.045, 0.19, 1.4, -19},
{11, 1, (double) NCBI_INT2_MAX, 0.314, 0.095, 0.35, 0.90, -9},
{10, 1, (double) NCBI_INT2_MAX, 0.299, 0.071, 0.27, 1.1, -14},
{ 9, 1, (double) NCBI_INT2_MAX, 0.279, 0.048, 0.20, 1.4, -19},
};
/// BLOSUM90
// not implemented in seqan
/// PAM30
// not implemented in seqan
/// PAM40
// not implemented in blast
/// PAM70
// not implemented in seqan
/// PAM120
// not implemented in blast
/// PAM200
// not implemented in blast
/// PAM250
template <typename TSpec>
struct KarlinAltschulValues<Pam250, TSpec>
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 8;
static constexpr TSize nParamSets = 16;
static double const VALUE[nParamSets][nParams];
};
template <typename TSpec>
double const KarlinAltschulValues<Pam250, TSpec>::VALUE
[KarlinAltschulValues<Pam250, TSpec>::nParamSets]
[KarlinAltschulValues<Pam250, TSpec>::nParams] =
{
{(double) NCBI_INT2_MAX, (double) NCBI_INT2_MAX,
(double) NCBI_INT2_MAX, 0.2252, 0.0868, 0.2223, 0.98, -5.0},
{15, 3, (double) NCBI_INT2_MAX, 0.205, 0.049, 0.13, 1.6, -23},
{14, 3, (double) NCBI_INT2_MAX, 0.200, 0.043, 0.12, 1.7, -26},
{13, 3, (double) NCBI_INT2_MAX, 0.194, 0.036, 0.10, 1.9, -31},
{12, 3, (double) NCBI_INT2_MAX, 0.186, 0.029, 0.085, 2.2, -41},
{11, 3, (double) NCBI_INT2_MAX, 0.174, 0.020, 0.070, 2.5, -48},
{17, 2, (double) NCBI_INT2_MAX, 0.204, 0.047, 0.12, 1.7, -28},
{16, 2, (double) NCBI_INT2_MAX, 0.198, 0.038, 0.11, 1.8, -29},
{15, 2, (double) NCBI_INT2_MAX, 0.191, 0.031, 0.087, 2.2, -44},
{14, 2, (double) NCBI_INT2_MAX, 0.182, 0.024, 0.073, 2.5, -53},
{13, 2, (double) NCBI_INT2_MAX, 0.171, 0.017, 0.059, 2.9, -64},
{21, 1, (double) NCBI_INT2_MAX, 0.205, 0.045, 0.11, 1.8, -34},
{20, 1, (double) NCBI_INT2_MAX, 0.199, 0.037, 0.10, 1.9, -35},
{19, 1, (double) NCBI_INT2_MAX, 0.192, 0.029, 0.083, 2.3, -52},
{18, 1, (double) NCBI_INT2_MAX, 0.183, 0.021, 0.070, 2.6, -60},
{17, 1, (double) NCBI_INT2_MAX, 0.171, 0.014, 0.052, 3.3, -86},
};
/// VTML200
// not implemented in blast
/// NUCLEOTIDES
template <typename TSpec>
struct KarlinAltschulValues<Score<int, Simple>, TSpec>
{
typedef uint8_t TSize;
/* statics */
static constexpr TSize nParams = 11;
static constexpr TSize nParamSets = 60;
/* 0 = matchScore
1 = mismatch cost
2 = Gap opening cost,
3 = Gap extension cost,
4 = Lambda,
5 = K,
6 = H,
7 = Alpha,
8 = Beta,
9 = Theta
10 = only applicable to even score, uneven need to be rounded down */
static double const VALUE[nParamSets][nParams];
};
template <typename TSpec>
double const KarlinAltschulValues<Score<int, Simple>, TSpec>::VALUE
[KarlinAltschulValues<Score<int, Simple>, TSpec>::nParamSets]
[KarlinAltschulValues<Score<int, Simple>, TSpec>::nParams] =
{
{ 1, 5, 0, 0, 1.39, 0.747, 1.38, 1.00, 0, 100, 0 } ,
{ 1, 5, 3, 3, 1.39, 0.747, 1.38, 1.00, 0, 100, 0 } ,
{ 1, 4, 0, 0, 1.383, 0.738, 1.36, 1.02, 0, 100, 0 } ,
{ 1, 4, 1, 2, 1.36, 0.67, 1.2, 1.1, 0, 98, 0 } ,
{ 1, 4, 0, 2, 1.26, 0.43, 0.90, 1.4, -1, 91, 0 } ,
{ 1, 4, 2, 1, 1.35, 0.61, 1.1, 1.2, -1, 98, 0 } ,
{ 1, 4, 1, 1, 1.22, 0.35, 0.72, 1.7, -3, 88, 0 } ,
{ 2, 7, 0, 0, 0.69, 0.73, 1.34, 0.515, 0, 100, 1 } ,
{ 2, 7, 2, 4, 0.68, 0.67, 1.2, 0.55, 0, 99, 1 } ,
{ 2, 7, 0, 4, 0.63, 0.43, 0.90, 0.7, -1, 91, 1 } ,
{ 2, 7, 4, 2, 0.675, 0.62, 1.1, 0.6, -1, 98, 1 } ,
{ 2, 7, 2, 2, 0.61, 0.35, 0.72, 1.7, -3, 88, 1 } ,
{ 1, 3, 0, 0, 1.374, 0.711, 1.31, 1.05, 0, 100, 0 } ,
{ 1, 3, 2, 2, 1.37, 0.70, 1.2, 1.1, 0, 99, 0 } ,
{ 1, 3, 1, 2, 1.35, 0.64, 1.1, 1.2, -1, 98, 0 } ,
{ 1, 3, 0, 2, 1.25, 0.42, 0.83, 1.5, -2, 91, 0 } ,
{ 1, 3, 2, 1, 1.34, 0.60, 1.1, 1.2, -1, 97, 0 } ,
{ 1, 3, 1, 1, 1.21, 0.34, 0.71, 1.7, -2, 88, 0 } ,
{ 2, 5, 0, 0, 0.675, 0.65, 1.1, 0.6, -1, 99, 1 },
{ 2, 5, 2, 4, 0.67, 0.59, 1.1, 0.6, -1, 98, 1 },
{ 2, 5, 0, 4, 0.62, 0.39, 0.78, 0.8, -2, 91, 1 },
{ 2, 5, 4, 2, 0.67, 0.61, 1.0, 0.65, -2, 98, 1 },
{ 2, 5, 2, 2, 0.56, 0.32, 0.59, 0.95, -4, 82, 1 },
{ 1, 2, 0, 0, 1.28, 0.46, 0.85, 1.5, -2, 96, 0 },
{ 1, 2, 2, 2, 1.33, 0.62, 1.1, 1.2, 0, 99, 0 },
{ 1, 2, 1, 2, 1.30, 0.52, 0.93, 1.4, -2, 97, 0 },
{ 1, 2, 0, 2, 1.19, 0.34, 0.66, 1.8, -3, 89, 0 },
{ 1, 2, 3, 1, 1.32, 0.57, 1.0, 1.3, -1, 99, 0 },
{ 1, 2, 2, 1, 1.29, 0.49, 0.92, 1.4, -1, 96, 0 },
{ 1, 2, 1, 1, 1.14, 0.26, 0.52, 2.2, -5, 85, 0 },
{ 2, 3, 0, 0, 0.55, 0.21, 0.46, 1.2, -5, 87, 1 },
{ 2, 3, 4, 4, 0.63, 0.42, 0.84, 0.75, -2, 99, 1 },
{ 2, 3, 2, 4, 0.615, 0.37, 0.72, 0.85, -3, 97, 1 },
{ 2, 3, 0, 4, 0.55, 0.21, 0.46, 1.2, -5, 87, 1 },
{ 2, 3, 3, 3, 0.615, 0.37, 0.68, 0.9, -3, 97, 1 },
{ 2, 3, 6, 2, 0.63, 0.42, 0.84, 0.75, -2, 99, 1 },
{ 2, 3, 5, 2, 0.625, 0.41, 0.78, 0.8, -2, 99, 1 },
{ 2, 3, 4, 2, 0.61, 0.35, 0.68, 0.9, -3, 96, 1 },
{ 2, 3, 2, 2, 0.515, 0.14, 0.33, 1.55, -9, 81, 1 },
{ 3, 4, 6, 3, 0.389, 0.25, 0.56, 0.7, -5, 95, 0},
{ 3, 4, 5, 3, 0.375, 0.21, 0.47, 0.8, -6, 92, 0},
{ 3, 4, 4, 3, 0.351, 0.14, 0.35, 1.0, -9, 86, 0},
{ 3, 4, 6, 2, 0.362, 0.16, 0.45, 0.8, -4, 88, 0},
{ 3, 4, 5, 2, 0.330, 0.092, 0.28, 1.2, -13, 81, 0},
{ 3, 4, 4, 2, 0.281, 0.046, 0.16, 1.8, -23, 69, 0},
{ 4, 5, 0, 0, 0.22, 0.061, 0.22, 1.0, -15, 74, 0 },
{ 4, 5, 6, 5, 0.28, 0.21, 0.47, 0.6 , -7, 93, 0 },
{ 4, 5, 5, 5, 0.27, 0.17, 0.39, 0.7, -9, 90, 0 },
{ 4, 5, 4, 5, 0.25, 0.10, 0.31, 0.8, -10, 83, 0 },
{ 4, 5, 3, 5, 0.23, 0.065, 0.25, 0.9, -11, 76, 0 },
{ 1, 1, 3, 2, 1.09, 0.31, 0.55, 2.0, -2, 99, 0 },
{ 1, 1, 2, 2, 1.07, 0.27, 0.49, 2.2, -3, 97, 0 },
{ 1, 1, 1, 2, 1.02, 0.21, 0.36, 2.8, -6, 92, 0 },
{ 1, 1, 0, 2, 0.80, 0.064, 0.17, 4.8, -16, 72, 0 },
{ 1, 1, 4, 1, 1.08, 0.28, 0.54, 2.0, -2, 98, 0 },
{ 1, 1, 3, 1, 1.06, 0.25, 0.46, 2.3, -4, 96, 0 },
{ 1, 1, 2, 1, 0.99, 0.17, 0.30, 3.3, -10, 90, 0 },
{ 3, 2, 5, 5, 0.208, 0.030, 0.072, 2.9, -47, 77, 0},
{ 5, 4, 10, 6, 0.163, 0.068, 0.16, 1.0, -19, 85, 0 },
{ 5, 4, 8, 6, 0.146, 0.039, 0.11, 1.3, -29, 76, 0 }
};
// ----------------------------------------------------------------------------
// Class BlastScoringScheme
// ----------------------------------------------------------------------------
/*!
* @class BlastScoringScheme
* @brief Wrapper around a SeqAn scoring scheme
* @signature struct BlastScoringScheme<TScoringScheme> { ... };
* @headerfile <seqan/blast.h>
*
* This class wraps around a SeqAn scoring scheme and add functions for the retrievel of pre-computed
* Karlin-Altschul-Values (required for e-value statistics) and it modifies the gap-scoring slightly.
* If you use high-level IO (@link BlastReport @endlink, @link BlastTabular @endlink) you need not worry about the
* specifics, however you should always make sure that the scoring scheme @link BlastScoringScheme#isValid @endlink
* after you modify it (or check the return values of the set* functions).
*
* To retrieve a score-object compatible with regular SeqAn-functions, call
* @link BlastScoringScheme#seqanScheme @endlink.
*
* @section Gap cost computation
*
* Gap-costs are computed differently in SeqAn and in BLAST.
* Blast (and many other tools) compute scores of a stretch of gaps as
* <tt>s = gO + n * gE</tt>
* where gO is the gapOpen score, gE is the gap extend score and n ist the
* total number of gap characters.
*
* SeqAn, however, normally computes them as as <tt>s = gO + (n-1) * gE</tt>.
*
* Effectively this results only in a different gap open score. To make dealing with this easier, there are
* convenience functions for setting and getting the gap open score in blast convention:
* @link BlastScoringScheme#scoreGapOpenBlast @endlink and @link BlastScoringScheme#setScoreGapOpenBlast @endlink.
*
* @section Karlin-Altschul values
*
* E-Value statistics require certain pre-computed constants. The BlastScoringScheme picks these automatically
* whenever you modify it. Unfortunately there aren't parameters for all combinations of scoring schemes and gap
* costs, so you have to check @link BlastScoringScheme#isValid @endlink after modifying it or verify the return
* value of the set* functions which is bool here (instead of void).
*
* More details on the scoring parameters is in these slides:
* <a href="https://www.cs.umd.edu/class/fall2011/cmsc858s/Local_Alignment_Statistics.pdf">
* https://www.cs.umd.edu/class/fall2011/cmsc858s/Local_Alignment_Statistics.pdf</a>.
*
* The constants used in SeqAn were imported from the NCBI blast source code (blast-2.2.26)
*
* @tparam TScoringScheme A SeqAn Score type
*/
/* NOTE(h-2): Maybe this should specialize Score<> instead of being a wrapper.
* This would however involve adding a new template parameter to score and
* changing lots of code. Also it would become confusing as the shortcuts
* like Blosum62 would no longer work...
* TODO for SeqAn3: include this files implications when redesigning scoring schemes
* and reduce complexity
*/
template <typename TScore>
struct BlastScoringScheme
{
typedef typename Value<TScore>::Type TValue;
typedef typename KarlinAltschulValues<TScore, void>::TSize TNumValues;
/* related to ScoringScheme conversion */
TValue _gapOpenBlast = 0;
TScore _internalScheme;
/* parameter selection */
TNumValues parameterIndex = std::numeric_limits<TNumValues>::max();
/* hacks for the dynamic matrix */
double const * _m;
TNumValues _nParams;
};
// ============================================================================
// Functions
// ============================================================================
/*!
* @fn BlastScoringScheme#seqanScheme
* @headerfile <seqan/blast.h>
* @brief Retrieve a @link Score @endlink object for use with e.g. @link localAlignment @endlink.
* @signature TScoringScheme const & seqanScheme(blastScoringScheme);
* @return TScoringScheme_const_& the internal scoring object for use with other SeqAn functions.
*
* @section Remarks
*
* The reference returned is always const, because you should not modify the internal score object
* directly. Use @link BlastScoringScheme @endlink's interface instead.
*/
template <typename TScore>
inline TScore const &
seqanScheme(BlastScoringScheme<TScore> const & bscheme)
{
return bscheme._internalScheme;
}
// ----------------------------------------------------------------------------
// Function overloads for getScore*
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#scoreMatch
* @headerfile <seqan/blast.h>
* @brief The Match score (only for SimpleScore specialization).
* @signature int scoreMatch(blastScoringScheme);
*/
inline int
scoreMatch(BlastScoringScheme<Score<int, Simple>> & scheme)
{
return scoreMatch(scheme._internalScheme);
}
/*!
* @fn BlastScoringScheme#scoreMismatch
* @headerfile <seqan/blast.h>
* @brief The Mismatch score (only for SimpleScore specialization).
* @signature int scoreMismatch(blastScoringScheme);
*/
inline int
scoreMismatch(BlastScoringScheme<Score<int, Simple>> & scheme)
{
return scoreMismatch(scheme._internalScheme);
}
/*!
* @fn BlastScoringScheme#scoreGapOpen
* @headerfile <seqan/blast.h>
* @brief The Gap Open score in SeqAn convention.
* @signature TValue scoreGapOpen(blastScoringScheme);
*/
template <typename TScore>
inline typename Value<TScore>::Type
scoreGapOpen(BlastScoringScheme<TScore> const & scheme)
{
return scoreGapOpen(scheme._internalScheme);
}
/*!
* @fn BlastScoringScheme#scoreGapOpenBlast
* @headerfile <seqan/blast.h>
* @brief The Gap Open score in Blast convention.
* @signature TValue scoreGapOpenBlast(blastScoringScheme);
*/
template <typename TScore>
inline typename Value<TScore>::Type
scoreGapOpenBlast(BlastScoringScheme<TScore> const & scheme)
{
return scheme._gapOpenBlast;
}
/*!
* @fn BlastScoringScheme#scoreGapExtend
* @headerfile <seqan/blast.h>
* @brief The Gap Extend score.
* @signature TValue scoreGapExtend(blastScoringScheme);
*/
template <typename TScore>
inline typename Value<TScore>::Type
scoreGapExtend(BlastScoringScheme<TScore> const & scheme)
{
return scoreGapExtend(scheme._internalScheme);
}
// ----------------------------------------------------------------------------
// Function isValid
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#isValid
* @headerfile <seqan/blast.h>
* @brief check whether valid KarlinAltschulValues are selected
* @signature bool isValid(blastScoringScheme);
*/
template <typename TScore>
inline bool
isValid(BlastScoringScheme<TScore> const & scheme)
{
typedef KarlinAltschulValues<TScore> TKAValues;
return scheme.parameterIndex != std::numeric_limits<typename TKAValues::TSize>::max();
}
// ----------------------------------------------------------------------------
// Function _selectSet
// ----------------------------------------------------------------------------
template <typename TScore, typename TKAValues>
inline bool
_selectSet(BlastScoringScheme<TScore> & scheme)
{
for (typename TKAValues::TSize i = 0; i < TKAValues::nParamSets; ++i)
{
if ((TKAValues::VALUE[i][0] == -scoreGapOpenBlast(scheme)) &&
(TKAValues::VALUE[i][1] == -scoreGapExtend(scheme)))
{
scheme.parameterIndex = i;
return true;
}
}
// no suitable adapter
scheme.parameterIndex = std::numeric_limits<typename TKAValues::TSize>::max();
return false;
}
template <typename TValue, typename TSpec>
inline bool
_selectSet(BlastScoringScheme<Score<TValue, ScoreMatrix<AminoAcid, TSpec>>> & scheme)
{
using TScore = Score<TValue, ScoreMatrix<AminoAcid, TSpec>>;
using TKAValues = KarlinAltschulValues<TScore>;
return _selectSet<TScore, TKAValues>(scheme);
}
template <typename TValue>
inline bool
_selectSet(BlastScoringScheme<Score<TValue, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> & scheme)
{
using TScoreOrig = Score<TValue, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>;
bool ret = false;
impl::score::matrixTagDispatch(impl::score::MatrixTags(),
getScoreMatrixId(seqanScheme(scheme)),
[&] (auto const & tag)
{
using TScoreMod = Score<TValue, ScoreMatrix<AminoAcid, std::decay_t<decltype(tag)>>>;
using TKAValues = KarlinAltschulValues<TScoreMod>;
ret = _selectSet<TScoreOrig, TKAValues>(scheme);
// save some KAV data in scheme for retrievel without tag dispatching
scheme._m = &TKAValues::VALUE[0][0];
scheme._nParams = TKAValues::nParams;
});
return ret;
}
inline bool
_selectSet(BlastScoringScheme<Score<int, Simple>> & scheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
for (typename TKAValues::TSize i = 0; i < TKAValues::nParamSets; ++i)
{
if ((TKAValues::VALUE[i][0] == scoreMatch(scheme)) &&
(TKAValues::VALUE[i][1] == -scoreMismatch(scheme)) &&
(TKAValues::VALUE[i][2] == -scoreGapOpenBlast(scheme)) &&
(TKAValues::VALUE[i][3] == -scoreGapExtend(scheme)))
{
scheme.parameterIndex = i;
return true;
}
}
// no suitable adapter
scheme.parameterIndex = std::numeric_limits<typename TKAValues::TSize>::max();
return false;
}
// ----------------------------------------------------------------------------
// Function overloads for setScore*
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#setScoreMatch
* @brief Set match score.
* @signature bool setScoreMatch(blastScoringScheme, value);
* @param[in,out] blastScoringScheme The @link BlastScoringScheme @endlink to modify.
* @param[in] value The new value.
* @return isValid(blastScoringScheme) whether Karlin-Altschul values for the new scheme exist.
*/
inline bool
setScoreMatch(BlastScoringScheme<Score<int, Simple>> & scheme, int const val)
{
setScoreMatch(scheme._internalScheme, val);
return _selectSet(scheme);
}
/*!
* @fn BlastScoringScheme#setScoreMismatch
* @brief Set mismatch score.
* @signature bool setScoreMismatch(blastScoringScheme, value);
* @param[in,out] blastScoringScheme The @link BlastScoringScheme @endlink to modify.
* @param[in] value The new value.
* @return isValid(blastScoringScheme) whether Karlin-Altschul values for the new scheme exist.
*/
inline bool
setScoreMismatch(BlastScoringScheme<Score<int, Simple>> & scheme, int const val)
{
setScoreMismatch(scheme._internalScheme, val);
return _selectSet(scheme);
}
/*!
* @fn BlastScoringScheme#setScoreGapOpenBlast
* @headerfile <seqan/blast.h>
* @brief Set gap open score in BLAST convention.
* @signature bool setScoreGapOpenBlast(blastScoringScheme, value);
* @param[in,out] blastScoringScheme The @link BlastScoringScheme @endlink to modify.
* @param[in] value The new value.
* @return isValid(blastScoringScheme) whether Karlin-Altschul values for the new scheme exist.
*/
template <typename TScore>
inline bool
setScoreGapOpenBlast(BlastScoringScheme<TScore> & scheme, typename Value<TScore>::Type const val)
{
scheme._gapOpenBlast = val;
setScoreGapOpen(scheme._internalScheme, scoreGapOpenBlast(scheme) + scoreGapExtend(scheme));
return _selectSet(scheme);
}
/*!
* @fn BlastScoringScheme#setScoreGapOpen
* @brief Set gap open score in SeqAn convention.
* @signature bool setScoreGapOpen(blastScoringScheme, value);
* @param[in,out] blastScoringScheme The @link BlastScoringScheme @endlink to modify.
* @param[in] value The new value.
* @return isValid(blastScoringScheme) whether Karlin-Altschul values for the new scheme exist.
*/
template <typename TScore>
inline bool
setScoreGapOpen(BlastScoringScheme<TScore> & scheme, typename Value<TScore>::Type const val)
{
return setScoreGapOpenBlast(scheme, val - scoreGapExtend(scheme));
}
/*!
* @fn BlastScoringScheme#setScoreGapExtend
* @brief Set gap extend score.
* @signature bool setScoreGapExtend(blastScoringScheme, value);
* @param[in,out] blastScoringScheme The @link BlastScoringScheme @endlink to modify.
* @param[in] value The new value.
* @return isValid(blastScoringScheme) whether Karlin-Altschul values for the new scheme exist.
*/
template <typename TScore>
inline bool
setScoreGapExtend(BlastScoringScheme<TScore> & scheme, typename Value<TScore>::Type const val)
{
setScoreGapExtend(scheme._internalScheme, val);
setScoreGapOpen(scheme._internalScheme, scoreGapOpenBlast(scheme) + scoreGapExtend(scheme));
return _selectSet(scheme);
}
// ----------------------------------------------------------------------------
// Function getLambda
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#getLambda
* @headerfile <seqan/blast.h>
* @brief Get the λ value of the Karlin-Altschul parameters.
* @signature double getLambda(blastScoringScheme);
*/
inline double
getLambda(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> const & scoringScheme)
{
SEQAN_ASSERT(isValid(scoringScheme));
return *(scoringScheme._m + scoringScheme.parameterIndex * scoringScheme._nParams + 3);
}
template <typename TMatrixSpec>
inline double
getLambda(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][3];
}
inline double
getLambda(BlastScoringScheme<Score<int, Simple>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][4];
}
// ----------------------------------------------------------------------------
// Function getKappa
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#getKappa
* @headerfile <seqan/blast.h>
* @brief Get the Κ value of the Karlin-Altschul parameters.
* @signature double getKappa(blastScoringScheme);
*/
inline double
getKappa(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> const & scoringScheme)
{
SEQAN_ASSERT(isValid(scoringScheme));
return *(scoringScheme._m + scoringScheme.parameterIndex * scoringScheme._nParams + 4);
}
template <typename TMatrixSpec>
inline double
getKappa(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int,
ScoreMatrix< AminoAcid, TMatrixSpec>>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][4];
}
inline double
getKappa(BlastScoringScheme<Score<int, Simple>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][5];
}
// ----------------------------------------------------------------------------
// Function getH
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#getH
* @headerfile <seqan/blast.h>
* @brief Get the H value of the Karlin-Altschul parameters.
* @signature double getH(blastScoringScheme);
*/
inline double
getH(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> const & scoringScheme)
{
SEQAN_ASSERT(isValid(scoringScheme));
return *(scoringScheme._m + scoringScheme.parameterIndex * scoringScheme._nParams + 5);
}
template <typename TMatrixSpec>
inline double
getH(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int,
ScoreMatrix< AminoAcid, TMatrixSpec>>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][5];
}
inline double
getH(BlastScoringScheme<Score<int, Simple>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][6];
}
// ----------------------------------------------------------------------------
// Function getAlpha
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#getAlpha
* @headerfile <seqan/blast.h>
* @brief Get the α value of the Karlin-Altschul parameters.
* @signature double getAlpha(blastScoringScheme);
*/
inline double
getAlpha(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> const & scoringScheme)
{
SEQAN_ASSERT(isValid(scoringScheme));
return *(scoringScheme._m + scoringScheme.parameterIndex * scoringScheme._nParams + 6);
}
template <typename TMatrixSpec>
inline double
getAlpha(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][6];
}
inline double
getAlpha(BlastScoringScheme<Score<int, Simple>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][7];
}
// ----------------------------------------------------------------------------
// Function getBeta
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#getBeta
* @headerfile <seqan/blast.h>
* @brief Get the β value of the Karlin-Altschul parameters.
* @signature double getBeta(blastScoringScheme);
*/
inline double
getBeta(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, ScoreSpecSelectable>>> const & scoringScheme)
{
SEQAN_ASSERT(isValid(scoringScheme));
return *(scoringScheme._m + scoringScheme.parameterIndex * scoringScheme._nParams + 7);
}
template <typename TMatrixSpec>
inline double
getBeta(BlastScoringScheme<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, ScoreMatrix<AminoAcid, TMatrixSpec>>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][7];
}
inline double
getBeta(BlastScoringScheme<Score<int, Simple>> const & scoringScheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
SEQAN_ASSERT(isValid(scoringScheme));
return TKAValues::VALUE[scoringScheme.parameterIndex][8];
}
// ----------------------------------------------------------------------------
// Function _lengthAdjustment
// ----------------------------------------------------------------------------
// Computes the length adjustment for E-value computation
// Based on the public domain NCBI BLAST code by Tom Madden.
template <typename TSize, typename TSize2, typename TScore>
inline TSize
_lengthAdjustment(TSize const & dbLength,
TSize2 const & queryLength,
BlastScoringScheme<TScore> const & scheme)
{
const double lambda = getLambda(scheme);
const double K = getKappa(scheme);
const double logK = std::log(K);
const double alpha = getAlpha(scheme);
const double alphaByLambda = alpha/lambda;
const double beta = getBeta(scheme);
const TSize maxIterations = 20;
double n = (double)dbLength;
double m = (double)queryLength;
double totalLen;
double val = 0, val_min = 0, val_max;
bool converged = false;
/* Choose val_max to be the largest nonnegative value that satisfies
* K * (m - val) * (n - N * val) > max(m,n)
* Use quadratic formula: 2 c /( - b + sqrt( b*b - 4 * a * c )) */
{ // scope of mb, and c, the coefficients in the quadratic formula (the variable mb is -b, a=1 ommited)
double mb = m + n;
double c = n * m - std::max(m, n) / K;
if(c < 0) {
return 0;
} else {
val_max = 2 * c / (mb + std::sqrt(mb * mb - 4 * c));
}
} // end scope of mb and c
for(TSize i = 1; i <= maxIterations; i++) {
totalLen = (m - val) * (n - val);
double val_new = alphaByLambda * (logK + std::log(totalLen)) + beta; // proposed next value of val
if(val_new >= val) { // val is no bigger than the true fixed point
val_min = val;
if(val_new - val_min <= 1.0) {
converged = true;
break;
}
if(val_min == val_max) { // There are no more points to check
break;
}
} else { // val is greater than the true fixed point
val_max = val;
}
if(val_min <= val_new && val_new <= val_max) { // ell_new is in range. Accept it.
val = val_new;
} else { // else val_new is not in range. Reject it.
val = (i == 1) ? val_max : (val_min + val_max) / 2;
}
}
if(converged) { // the iteration converged
// If val_fixed is the (unknown) true fixed point, then we wish to set lengthAdjustment to floor(val_fixed).
// We assume that floor(val_min) = floor(val_fixed)
return (TSize) val_min;
// But verify that ceil(val_min) != floor(val_fixed)
val = std::ceil(val_min);
if( val <= val_max ) {
totalLen = (m - val) * (n - val);
if(alphaByLambda * (logK + std::log(totalLen)) + beta >= val) {
// ceil(val_min) == floor(val_fixed)
return (TSize) val;
}
}
} else { // the iteration did not converge
// Use the best value seen so far.
return (TSize) val_min;
}
}
// ----------------------------------------------------------------------------
// Function computeAlignmentStats
// ----------------------------------------------------------------------------
/*!
* @fn BlastMatch#computeAlignmentStats
* @headerfile <seqan/blast.h>
* @brief Compute the @link BlastMatch::alignStats @endlink member of a @link BlastMatch @endlink.
* @signature void computeAlignmentStats(blastMatch, context);
*
* @param[in,out] blastMatch A @link BlastMatch @endlink that has a valid align member.
* @param[in] context A @link BlastIOContext @endlink with parameters and buffers.
*
* The alignRow-members (@link BlastMatch::alignRow0 @endlink, @link BlastMatch::alignRow1 @endlink) are used as
* in-parameter to compute the @link BlastMatch::alignStats @endlink member. This includes the raw
* score, amount of gaps, mismatches et cetera. This is a prerequisite for printing a match to file or computing it's
* e-value.
*/
template <typename TBlastMatch,
typename TScore,
BlastProgram p,
BlastTabularSpec h>
inline void
computeAlignmentStats(TBlastMatch & match,
BlastIOContext<TScore, p, h> const & context)
{
computeAlignmentStats(match.alignStats, match.alignRow0, match.alignRow1, seqanScheme(context.scoringScheme));
}
// ----------------------------------------------------------------------------
// Function computeBitScore
// ----------------------------------------------------------------------------
/*!
* @fn BlastScoringScheme#computeBitScore
* @brief Compute the bit-score for a given raw score.
* @signature double computeBitScore(rawScore, blastScoringScheme);
*
* @param[in] rawScore The raw score of the alignment.
* @param[in] blastScoringScheme The @link BlastScoringScheme @endlink.
*
* @return double The bit-score computed.
* @headerfile <seqan/blast.h>
*/
template <typename TScore>
inline double
computeBitScore(double const rawScore, BlastScoringScheme<TScore> const & scheme)
{
return (getLambda(scheme) * rawScore - std::log(getKappa(scheme))) / std::log(2);
}
/*!
* @fn BlastMatch#computeBitScore
* @brief Compute the bit-score for a @link BlastMatch @endlink.
* @signature double computeBitScore(blastMatch, context);
*
* @param[in,out] blastMatch A @link BlastMatch @endlink that has a valid align member.
* @param[in] context A @link BlastIOContext @endlink with parameters and buffers.
*
* @return double blastMatch.@link BlastMatch::bitScore @endlink after computation
* @headerfile <seqan/blast.h>
*
* @section Remarks
*
* This will compute the bit-score for a @link BlastMatch @endlink. At least the following
* members need to be set before calling this function:
* <li> blastMatch.@link BlastMatch::alignStats @endlink.@link AlignmentStats::alignmentScore @endlink (if you have valid
* alignRow-members (@link BlastMatch::alignRow0 @endlink, @link BlastMatch::alignRow1 @endlink), you can call
* @link BlastMatch#computeAlignmentStats @endlink to compute the stats member). </li>
*/
template <typename TBlastMatch,
typename TScore,
BlastProgram p,
BlastTabularSpec h>
inline double
computeBitScore(TBlastMatch & match,
BlastIOContext<TScore, p, h> const & context)
{
match.bitScore = computeBitScore(match.alignStats.alignmentScore, context.scoringScheme);
return match.bitScore;
}
/*!
* @fn BlastScoringScheme#computeEValue
* @brief Compute the E-Value for a given raw score and sequence lengths.
* @signature double computeEValue(rawScore, queryLength, dbLength, blastScoringScheme);
*
* @param[in] rawScore The raw score of the alignment.
* @param[in] queryLength The length of the query sequence.
* @param[in] dbLength The length of the database in case of many subject sequences, otherwise the
* length of the subject sequence.
* @param[in] blastScoringScheme The @link BlastScoringScheme @endlink.
*
* @return double The e-value computed.
* @headerfile <seqan/blast.h>
*/
template <typename TScore>
inline double
_computeEValue(double const rawScore,
double const adjustedQueryLength,
double const adjustedDbLength,
BlastScoringScheme<TScore> const & scheme)
{
return getKappa(scheme) * adjustedQueryLength * adjustedDbLength * std::exp(-getLambda(scheme) * rawScore);
}
template <typename T, typename TScore>
inline void
_conditionalDec(T &, BlastScoringScheme<TScore> const &)
{}
template <typename T>
inline void
_conditionalDec(T & val, BlastScoringScheme<Score<int, Simple>> const & scheme)
{
typedef KarlinAltschulValues<Score<int, Simple>> TKAValues;
if (TKAValues::VALUE[scheme.parameterIndex][10])
--val;
}
template <typename TScore>
inline double
computeEValue(uint64_t rawScore,
uint64_t const queryLength,
uint64_t const dbLength,
BlastScoringScheme<TScore> const & scheme)
{
// for some parameters the score has to be "rounded down" to being even
_conditionalDec(rawScore, scheme);
uint64_t adj = _lengthAdjustment(dbLength, queryLength, scheme);
return _computeEValue(rawScore, queryLength - adj, dbLength - adj, scheme);
}
/*!
* @fn BlastMatch#computeEValue
* @brief Compute the E-Value for a @link BlastMatch @endlink.
* @signature double computeEValue(blastMatch, qLength, context);
* [[deprecated]] double computeEValue(blastMatch, context);
*
* @param[in,out] blastMatch A @link BlastMatch @endlink that has a valid align member.
* @param[in] qLength The length of the query sequence (pass @link BlastRecord::qLength @endlink).
* @param[in,out] context A @link BlastIOContext @endlink with parameters and buffers.
*
* @return double blastMatch.@link BlastMatch::eValue @endlink after computation
* @headerfile <seqan/blast.h>
*
* @section Remarks
*
* This will compute the e-value for a @link BlastMatch @endlink. At least the following
* members need to be set before calling this function:
* <li> blastMatch.@link BlastMatch::alignStats @endlink.@link AlignmentStats::alignmentScore @endlink (if you have valid
* alignRow-members (@link BlastMatch::alignRow0 @endlink, @link BlastMatch::alignRow1 @endlink), you can call
* @link BlastMatch#computeAlignmentStats @endlink to compute the stats member). </li>
* <li> blastMatch.@link BlastMatch::qLength @endlink (only in the deprecated interface)</li>
* <li> context.@link BlastIOContext::dbTotalLength @endlink </li>
*
* Note, that in contrast to the general interface (@link BlastScoringScheme#computeEValue @endlink), this interface
* caches some computation steps in the context and is therefore faster.
*/
template <typename TBlastMatch,
typename TScore,
BlastProgram p,
BlastTabularSpec h>
inline double
computeEValue(TBlastMatch & match,
uint64_t ql,
BlastIOContext<TScore, p, h> & context)
{
SEQAN_ASSERT_GT(ql, 0ull);
// convert to 64bit and divide for translated sequences
ql = ql / (qIsTranslated(context.blastProgram) ? 3 : 1);
// length adjustment not yet computed
if (context._cachedLengthAdjustments.find(ql) == context._cachedLengthAdjustments.end())
context._cachedLengthAdjustments[ql] = _lengthAdjustment(context.dbTotalLength, ql, context.scoringScheme);
uint64_t adj = context._cachedLengthAdjustments[ql];
match.eValue = _computeEValue(match.alignStats.alignmentScore,
ql - adj,
context.dbTotalLength - adj,
context.scoringScheme);
return match.eValue;
}
template <typename TBlastMatch,
typename TScore,
BlastProgram p,
BlastTabularSpec h>
[[deprecated("Use the interface with an explicit query length parameter instead (use the record's member).")]]
inline double
computeEValue(TBlastMatch & match,
BlastIOContext<TScore, p, h> & context)
{
return computeEValue(match, match.qLength, context);
}
}
#endif // ndef __BLAST_STATISTICS_H__
|