rino 0.1.0 → 0.2.0

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Files changed (104) hide show
  1. data/Rakefile +1 -1
  2. data/ext/extconf.rb +1 -24
  3. data/ext/libinchi.so +0 -0
  4. data/ext/src/aux2atom.h +120 -39
  5. data/ext/src/comdef.h +3 -3
  6. data/ext/src/dispstru.c +2547 -0
  7. data/ext/src/dispstru.h +73 -0
  8. data/ext/src/extr_ct.h +5 -2
  9. data/ext/src/ichi.h +27 -11
  10. data/ext/src/ichi_bns.c +1800 -254
  11. data/ext/src/ichi_bns.h +205 -4
  12. data/ext/src/ichican2.c +197 -86
  13. data/ext/src/ichicano.c +8 -13
  14. data/ext/src/ichicano.h +2 -2
  15. data/ext/src/ichicans.c +11 -6
  16. data/ext/src/ichicant.h +2 -2
  17. data/ext/src/ichicomn.h +2 -2
  18. data/ext/src/ichicomp.h +19 -4
  19. data/ext/src/ichidrp.h +9 -5
  20. data/ext/src/ichierr.h +5 -3
  21. data/ext/src/ichiisot.c +2 -2
  22. data/ext/src/ichimain.c +461 -0
  23. data/ext/src/ichimain.h +23 -15
  24. data/ext/src/ichimak2.c +6 -6
  25. data/ext/src/ichimake.c +843 -42
  26. data/ext/src/ichimake.h +4 -2
  27. data/ext/src/ichimap1.c +5 -5
  28. data/ext/src/ichimap2.c +2 -2
  29. data/ext/src/ichimap4.c +34 -21
  30. data/ext/src/ichinorm.c +11 -5
  31. data/ext/src/ichinorm.h +3 -2
  32. data/ext/src/ichiparm.c +2 -2
  33. data/ext/src/ichiparm.h +232 -30
  34. data/ext/src/ichiprt1.c +35 -11
  35. data/ext/src/ichiprt2.c +78 -7
  36. data/ext/src/ichiprt3.c +300 -120
  37. data/ext/src/ichiqueu.c +17 -2
  38. data/ext/src/ichiread.c +6932 -0
  39. data/ext/src/ichiring.c +3 -2
  40. data/ext/src/ichiring.h +2 -2
  41. data/ext/src/ichirvr1.c +4891 -0
  42. data/ext/src/ichirvr2.c +6344 -0
  43. data/ext/src/ichirvr3.c +5499 -0
  44. data/ext/src/ichirvr4.c +3177 -0
  45. data/ext/src/ichirvr5.c +1166 -0
  46. data/ext/src/ichirvr6.c +1287 -0
  47. data/ext/src/ichirvr7.c +2319 -0
  48. data/ext/src/ichirvrs.h +882 -0
  49. data/ext/src/ichisize.h +2 -2
  50. data/ext/src/ichisort.c +5 -5
  51. data/ext/src/ichister.c +281 -86
  52. data/ext/src/ichister.h +9 -3
  53. data/ext/src/ichitaut.c +208 -9
  54. data/ext/src/ichitaut.h +13 -11
  55. data/ext/src/ichitime.h +16 -2
  56. data/ext/src/inchicmp.h +107 -0
  57. data/ext/src/inpdef.h +6 -3
  58. data/ext/src/libinchi_wrap.c +912 -0
  59. data/ext/src/lreadmol.h +34 -31
  60. data/ext/src/mode.h +244 -7
  61. data/ext/src/mol2atom.c +1060 -0
  62. data/ext/src/mol2atom.h +31 -0
  63. data/ext/src/readinch.c +239 -0
  64. data/ext/src/readmol.c +28 -0
  65. data/ext/src/{e_readmol.h → readmol.h} +7 -9
  66. data/ext/src/runichi.c +251 -177
  67. data/ext/src/strutil.c +444 -238
  68. data/ext/src/strutil.h +150 -11
  69. data/ext/src/util.c +176 -118
  70. data/ext/src/util.h +15 -3
  71. data/lib/rino.rb +71 -3
  72. data/test/test.rb +33 -4
  73. metadata +22 -34
  74. data/ext/ruby_inchi_main.so +0 -0
  75. data/ext/src/e_0dstereo.c +0 -3014
  76. data/ext/src/e_0dstereo.h +0 -31
  77. data/ext/src/e_comdef.h +0 -57
  78. data/ext/src/e_ctl_data.h +0 -147
  79. data/ext/src/e_ichi_io.c +0 -498
  80. data/ext/src/e_ichi_io.h +0 -40
  81. data/ext/src/e_ichi_parms.c +0 -37
  82. data/ext/src/e_ichi_parms.h +0 -41
  83. data/ext/src/e_ichicomp.h +0 -50
  84. data/ext/src/e_ichierr.h +0 -40
  85. data/ext/src/e_ichimain.c +0 -593
  86. data/ext/src/e_ichisize.h +0 -43
  87. data/ext/src/e_inchi_atom.c +0 -75
  88. data/ext/src/e_inchi_atom.h +0 -33
  89. data/ext/src/e_inpdef.h +0 -41
  90. data/ext/src/e_mode.h +0 -706
  91. data/ext/src/e_mol2atom.c +0 -649
  92. data/ext/src/e_readinch.c +0 -58
  93. data/ext/src/e_readmol.c +0 -54
  94. data/ext/src/e_readstru.c +0 -251
  95. data/ext/src/e_readstru.h +0 -33
  96. data/ext/src/e_util.c +0 -284
  97. data/ext/src/e_util.h +0 -61
  98. data/ext/src/ichilnct.c +0 -286
  99. data/ext/src/inchi_api.h +0 -670
  100. data/ext/src/inchi_dll.c +0 -1480
  101. data/ext/src/inchi_dll.h +0 -34
  102. data/ext/src/inchi_dll_main.c +0 -23
  103. data/ext/src/inchi_dll_main.h +0 -31
  104. data/ext/src/ruby_inchi_main.c +0 -558

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