diff --git a/src/isotopes.f90 b/src/isotopes.f90 index 72aad2b..692c25e 100644 --- a/src/isotopes.f90 +++ b/src/isotopes.f90 @@ -35,6 +35,8 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & real(wp) :: list_masses(nrnd) real(wp),allocatable :: isotope_masses(:) + real(wp) :: mipmax, iipmax ! mass and intensity of highest isotope peak + integer :: indexipmax ! index of peak with highest intensity real(wp) :: current_mass real(wp), allocatable :: exact_intensity(:) @@ -48,35 +50,56 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso=0 - ! 1 H (Hydrogen) + ! 1 H (Hydrogen) niso(1) = 2 prob(1,1) = 0.0115_wp prob(1,2) = 99.9885_wp massiso(1,1) = 2.014101_wp massiso(1,2) = 1.007825_wp - ! 5 B (Boron) + ! 2 He (Helium) + niso(2) = 2 + prob(2,1) = 0.000134_wp + prob(2,2) = 99.99866_wp + massiso(2,1) = 3.016029309_wp + massiso(2,2) = 4.002603249_wp + + ! 3 Li (Lithium) + + niso(3) = 2 + prob(3,1) = 7.59_wp + prob(3,2) = 92.41_wp + massiso(3,1) = 6.0151223_wp + massiso(3,2) = 7.0160041_wp + + ! 4 Be (Beryllium) + + niso(4) = 1 + prob(4,1) = 100.0_wp + massiso(4,1) = 9.0121822_wp + + ! 5 B (Boron) niso(5) = 2 prob(5,1) = 19.9_wp prob(5,2) = 80.1_wp massiso(5,1) = 10.0129370_wp massiso(5,2) = 11.0093055_wp - ! 6 C (Carbon) + ! 6 C (Carbon) niso(6) = 2 prob(6,1) = 1.07_wp prob(6,2) = 98.93_wp massiso(6,1) = 13.003354_wp massiso(6,2) = 12.00_wp - ! 7 N (Nitrogen) + ! 7 N (Nitrogen) niso(7) = 2 prob(7,1) = 0.368_wp prob(7,2) = 99.632_wp massiso(7,1) = 15.000108_wp massiso(7,2) = 14.003074_wp - ! 8 O (Oxygen) + ! 8 O (Oxygen) niso(8) = 3 prob(8,1) = 0.038_wp prob(8,2) = 0.205_wp @@ -85,11 +108,34 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(8,2) = 17.999159_wp massiso(8,3) = 15.994914_wp - ! 9 F (Fluorine) + ! 9 F (Fluorine) niso(9) = 1 prob(9,1) = 100.0_wp massiso(9,1) = 18.998403_wp - + + ! 10 Ne (Neon) + niso(10) = 3 + prob(10,1) = 90.48_wp + prob(10,2) = 0.27_wp + prob(10,3) = 9.25_wp + massiso(10,1) = 19.992440176_wp + massiso(10,2) = 20.99384674_wp + massiso(10,3) = 21.99138550_wp + ! 11 Na (Sodium) + niso(11) = 1 + prob(11,1) = 100.0_wp + massiso(11,1) = 22.98976966_wp + + ! 12 Mg (Magnesium) + niso(12) = 3 + prob(12,1) = 78.99_wp + prob(12,2) = 10.00_wp + prob(12,3) = 11.01_wp + massiso(12,1) = 23.98504187_wp + massiso(12,2) = 24.98583700_wp + massiso(12,3) = 25.98259300_wp + + ! 13 Al (Aluminium) niso(13) = 1 prob(13,1) = 100.0_wp @@ -127,6 +173,24 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(17,1) = 34.968852_wp massiso(17,2) = 36.965902_wp + ! 18 Ar (Argon) + niso(18) = 3 + prob(18,1) = 0.3365_wp + prob(18,2) = 0.0632_wp + prob(18,3) = 99.6003_wp + massiso(18,1) = 35.9675462_wp + massiso(18,2) = 37.9627322_wp + massiso(18,3) = 39.96238312_wp + + ! 19 K (Potassium) + niso(19) = 3 + prob(19,1) = 93.2581_wp + prob(19,2) = 0.0117_wp + prob(19,3) = 6.7302_wp + massiso(19,1) = 38.9637069_wp + massiso(19,2) = 39.96399867_wp + massiso(19,3) = 40.96182597_wp + ! 20 Ca (Calcium) niso(20) = 5 prob(20,1) = 96.94_wp @@ -138,7 +202,12 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(20,2) = 41.958618_wp massiso(20,3) = 42.958766_wp massiso(20,4) = 43.955482_wp - massiso(20,5) = 45.953688_wp + massiso(20,5) = 45.953688_wp + + ! 21 Sc (Scandium) + niso(21) = 1 + prob(21,1) = 100.0_wp + massiso(21,1) = 44.9559102_wp ! 22 Ti (Titanium) niso(22) = 5 @@ -152,6 +221,13 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(22,3) = 47.947946_wp massiso(22,4) = 48.947870_wp massiso(22,5) = 49.944791_wp + + ! 23 V (Vanadium) + niso(23) = 2 + prob(23,1) = 0.250_wp + prob(23,2) = 99.750_wp + massiso(23,1) = 49.9471627_wp + massiso(23,2) = 50.943963_wp ! 24 Cr (Chromium) niso(24) = 4 @@ -217,6 +293,14 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(30,3) = 66.927127_wp massiso(30,4) = 67.924884_wp massiso(30,5) = 69.925319_wp + + ! 31 Ga (Gallium) + + niso(31) = 2 + prob(31,1) = 60.108_wp + prob(31,2) = 39.892_wp + massiso(31,1) = 68.925581_wp + massiso(31,2) = 70.9247073_wp ! 32 Ge (Germanium) niso(32) = 5 @@ -257,6 +341,46 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & prob(35,2) = 49.31_wp massiso(35,1) = 78.91833_wp massiso(35,2) = 80.91629_wp + + ! 36 Kr (Krypton) + niso(36) = 6 + prob(36,1) = 0.355_wp + prob(36,2) = 2.286_wp + prob(36,3) = 11.593_wp + prob(36,4) = 11.500_wp + prob(36,5) = 56.987_wp + prob(36,6) = 17.279_wp + massiso(36,1) = 77.920388_wp + massiso(36,2) = 79.916379_wp + massiso(36,3) = 81.9134850_wp + massiso(36,4) = 82.914137_wp + massiso(36,5) = 83.911508_wp + massiso(36,6) = 85.910615_wp + + ! 37 Rb (Rubidium) + niso(37) = 2 + prob(37,1) = 72.17_wp + prob(37,2) = 27.83_wp + massiso(37,1) = 84.9117924_wp + massiso(37,2) = 86.9091858_wp + + ! 38 Sr (Strontium) + niso(38) = 4 + prob(38,1) = 0.56_wp + prob(38,2) = 9.86_wp + prob(38,3) = 7.00_wp + prob(38,4) = 82.58_wp + massiso(38,1) = 83.913426_wp + massiso(38,2) = 85.9092647_wp + massiso(38,3) = 86.908816_wp + massiso(38,4) = 87.9056167_wp + + ! 39 Y (Yttrium) + + niso(39) = 1 + prob(39,1) = 100.0_wp + massiso(39,1) = 88.9058485_wp + ! 40 Zr (Zirconium) niso(40) = 5 @@ -270,6 +394,35 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(40,3) = 91.905040_wp massiso(40,4) = 93.906315_wp massiso(40,5) = 95.908273_wp + + + ! 41 Nb (Niobium) + niso(41) = 1 + prob(41,1) = 100.0_wp + massiso(41,1) = 92.9063762_wp + + ! 42 Mo (Molybdenum) + niso(42) = 7 + prob(42,1) = 14.77_wp + prob(42,2) = 9.23_wp + prob(42,3) = 15.90_wp + prob(42,4) = 16.68_wp + prob(42,5) = 9.56_wp + prob(42,6) = 24.19_wp + prob(42,7) = 9.67_wp + massiso(42,1) = 91.906810_wp + massiso(42,2) = 93.9050876_wp + massiso(42,3) = 94.9058406_wp + massiso(42,4) = 95.9046780_wp + massiso(42,5) = 96.9060201_wp + massiso(42,6) = 97.9054069_wp + massiso(42,7) = 99.907476_wp + + + ! 43 Tc (Technetium) no stable isotopes + + + ! 44 Ru (Ruthenium) niso(44) = 7 @@ -287,6 +440,12 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(44,5) = 100.905582_wp massiso(44,6) = 101.906323_wp massiso(44,7) = 103.905433_wp + + ! 45 Rh (Rhodium) + + niso(45) = 1 + prob(45,1) = 100.0_wp + massiso(45,1) = 102.905504_wp ! 46 Pd (Palladium) niso(46) = 6 @@ -302,6 +461,43 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(46,4) = 105.903486_wp massiso(46,5) = 107.903892_wp massiso(46,6) = 109.905153_wp + + + ! 47 Ag (Silver) + + niso(47) = 2 + prob(47,1) = 51.839_wp + prob(47,2) = 48.161_wp + massiso(47,1) = 106.905093_wp + massiso(47,2) = 108.904756_wp + + ! 48 Cd (Cadmium) + + niso(48) = 8 + prob(48,1) = 1.25_wp + prob(48,2) = 0.89_wp + prob(48,3) = 12.49_wp + prob(48,4) = 12.80_wp + prob(48,5) = 24.13_wp + prob(48,6) = 12.22_wp + prob(48,7) = 28.73_wp + prob(48,8) = 7.49_wp + massiso(48,1) = 105.906458_wp + massiso(48,2) = 107.904183_wp + massiso(48,3) = 109.903006_wp + massiso(48,4) = 110.904182_wp + massiso(48,5) = 111.9027577_wp + massiso(48,6) = 112.9044014_wp + massiso(48,7) = 113.9033586_wp + massiso(48,8) = 115.904756_wp + + + ! 49 In (Indium) + niso(49) = 2 + prob(49,1) = 4.29_wp + prob(49,2) = 95.71_wp + massiso(49,1) = 112.904062_wp + massiso(49,2) = 114.903879_wp ! 50 Sn (Tin) niso(50) = 10 @@ -357,6 +553,50 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & prob(53,1) = 100.00_wp massiso(53,1) = 126.904473_wp + + ! 54 Xe (Xenon) + niso(54) = 9 + prob(54,1) = 0.0952_wp + prob(54,2) = 0.0890_wp + prob(54,3) = 1.9102_wp + prob(54,4) = 26.4006_wp + prob(54,5) = 4.0710_wp + prob(54,6) = 21.2324_wp + prob(54,7) = 26.9086_wp + prob(54,8) = 10.4357_wp + prob(54,9) = 8.8573_wp + massiso(54,1) = 123.9058954_wp + massiso(54,2) = 125.904268_wp + massiso(54,3) = 127.9035305_wp + massiso(54,4) = 128.9047799_wp + massiso(54,5) = 129.9035089_wp + massiso(54,6) = 130.9050828_wp + massiso(54,7) = 131.9041546_wp + massiso(54,8) = 133.9053945_wp + massiso(54,9) = 135.907220_wp + + ! 55 Cs (Caesium) + niso(55) = 1 + prob(55,1) = 100.0_wp + massiso(55,1) = 132.905447_wp + + ! 56 Ba (Barium) + niso(56) = 7 + prob(56,1) = 0.106_wp + prob(56,2) = 0.101_wp + prob(56,3) = 2.417_wp + prob(56,4) = 6.592_wp + prob(56,5) = 7.854_wp + prob(56,6) = 11.232_wp + prob(56,7) = 71.698_wp + massiso(56,1) = 129.906311_wp + massiso(56,2) = 131.905056_wp + massiso(56,3) = 133.904504_wp + massiso(56,4) = 134.905684_wp + massiso(56,5) = 135.904571_wp + massiso(56,6) = 136.905822_wp + massiso(56,7) = 137.905242_wp + ! 57 La (Lanthanum) niso(57) = 2 prob(57,1) = 0.09_wp @@ -364,6 +604,178 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(57,1) = 137.907112_wp massiso(57,2) = 138.909477_wp + + ! 58 Ce (Cerium) + niso(58) = 4 + prob(58,1) = 0.185_wp + prob(58,2) = 0.251_wp + prob(58,3) = 88.450_wp + prob(58,4) = 11.114_wp + massiso(58,1) = 135.907140_wp + massiso(58,2) = 137.905986_wp + massiso(58,3) = 139.905435_wp + massiso(58,4) = 141.909241_wp + + ! 59 Pr (Praseodymium) + niso(59) = 1 + prob(59,1) = 100.0_wp + massiso(59,1) = 140.907648_wp + + ! 60 Nd (Neodymium) + + niso(60) = 7 + prob(60,1) = 27.2_wp + prob(60,2) = 12.2_wp + prob(60,3) = 23.8_wp + prob(60,4) = 8.3_wp + prob(60,5) = 17.2_wp + prob(60,6) = 5.7_wp + prob(60,7) = 5.6_wp + massiso(60,1) = 141.907719_wp + massiso(60,2) = 142.909810_wp + massiso(60,3) = 143.910083_wp + massiso(60,4) = 144.912569_wp + massiso(60,5) = 145.913113_wp + massiso(60,6) = 147.916889_wp + massiso(60,7) = 149.920887_wp + + ! 61 Pm (Promethium) no stable isotopes + + ! 62 Sm (Samarium) + niso(62) = 7 + prob(62,1) = 3.07_wp + prob(62,2) = 14.99_wp + prob(62,3) = 11.24_wp + prob(62,4) = 13.82_wp + prob(62,5) = 7.38_wp + prob(62,6) = 26.75_wp + prob(62,7) = 22.75_wp + massiso(62,1) = 143.911996_wp + massiso(62,2) = 146.914894_wp + massiso(62,3) = 147.914818_wp + massiso(62,4) = 148.917180_wp + massiso(62,5) = 149.917272_wp + massiso(62,6) = 151.919729_wp + massiso(62,7) = 153.922206_wp + + ! 63 Eu (Europium) + niso(63) = 2 + prob(63,1) = 47.81_wp + prob(63,2) = 52.19_wp + massiso(63,1) = 150.919846_wp + massiso(63,2) = 152.921227_wp + + ! 64 Gd (Gadolinium) + niso(64) = 7 + prob(64,1) = 0.20_wp + prob(64,2) = 2.18_wp + prob(64,3) = 14.80_wp + prob(64,4) = 20.47_wp + prob(64,5) = 15.65_wp + prob(64,6) = 24.84_wp + prob(64,7) = 21.86_wp + massiso(64,1) = 151.919789_wp + massiso(64,2) = 153.920862_wp + massiso(64,3) = 154.922619_wp + massiso(64,4) = 155.922120_wp + massiso(64,5) = 156.923957_wp + massiso(64,6) = 157.924101_wp + massiso(64,7) = 159.927051_wp + + ! 65 Tb (Terbium) + niso(65) = 1 + prob(65,1) = 100.0_wp + massiso(65,1) = 158.925343_wp + + + ! 66 Dy (Dysprosium) + + niso(66) = 7 + prob(66,1) = 0.056_wp + prob(66,2) = 0.095_wp + prob(66,3) = 2.34_wp + prob(66,4) = 18.889_wp + prob(66,5) = 25.475_wp + prob(66,6) = 24.896_wp + prob(66,7) = 28.260_wp + massiso(66,1) = 155.924278_wp + massiso(66,2) = 157.924405_wp + massiso(66,3) = 159.925194_wp + massiso(66,4) = 160.926930_wp + massiso(66,5) = 161.926795_wp + massiso(66,6) = 162.928728_wp + massiso(66,7) = 163.929171_wp + + ! 67 Ho (Holmium) + niso(67) = 1 + prob(67,1) = 100.0_wp + massiso(67,1) = 164.930319_wp + + ! 68 Er (Erbium) + niso(68) = 6 + prob(68,1) = 0.139_wp + prob(68,2) = 1.601_wp + prob(68,3) = 33.503_wp + prob(68,4) = 22.869_wp + prob(68,5) = 26.978_wp + prob(68,6) = 14.910_wp + massiso(68,1) = 161.928775_wp + massiso(68,2) = 163.929197_wp + massiso(68,3) = 165.930290_wp + massiso(68,4) = 166.932046_wp + massiso(68,5) = 167.932368_wp + massiso(68,6) = 169.935461_wp + ! 69 Tm (Thulium) + niso(69) = 1 + prob(69,1) = 100.0_wp + massiso(69,1) = 168.934211_wp + + ! 70 Yb (Ytterbium) + niso(70) = 7 + prob(70,1) = 0.13_wp + prob(70,2) = 3.04_wp + prob(70,3) = 14.28_wp + prob(70,4) = 21.83_wp + prob(70,5) = 16.13_wp + prob(70,6) = 31.83_wp + prob(70,7) = 12.76_wp + massiso(70,1) = 167.933895_wp + massiso(70,2) = 169.934759_wp + massiso(70,3) = 170.936323_wp + massiso(70,4) = 171.936378_wp + massiso(70,5) = 172.938207_wp + massiso(70,6) = 173.938858_wp + massiso(70,7) = 175.942569_wp + + ! 71 Lu (Lutetium) + niso(71) = 2 + prob(71,1) = 97.41_wp + prob(71,2) = 2.59_wp + massiso(71,1) = 174.9407682_wp + massiso(71,2) = 175.9426827_wp + + ! 72 Hf (Hafnium) + niso(72) = 6 + prob(72,1) = 0.16_wp + prob(72,2) = 5.26_wp + prob(72,3) = 18.60_wp + prob(72,4) = 27.28_wp + prob(72,5) = 13.62_wp + prob(72,6) = 35.08_wp + massiso(72,1) = 173.940042_wp + massiso(72,2) = 175.941403_wp + massiso(72,3) = 176.943204_wp + massiso(72,4) = 177.9436981_wp + massiso(72,5) = 178.9458154_wp + massiso(72,6) = 179.9465488_wp + + ! 73 Ta (Tantalum) + niso(73) = 2 + prob(73,1) = 0.012_wp + prob(73,2) = 99.988_wp + massiso(73,1) = 179.947466_wp + massiso(73,2) = 180.947996_wp + ! 74 W (Tungsten) niso(74) = 5 prob(74,1) = 0.12_wp @@ -376,6 +788,37 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(74,3) = 182.950223_wp massiso(74,4) = 183.950931_wp massiso(74,5) = 185.954364_wp + + ! 75 Re (Rhenium) + niso(75) = 2 + prob(75,1) = 37.40_wp + prob(75,2) = 62.60_wp + massiso(75,1) = 184.952955_wp + massiso(75,2) = 186.955750_wp + + ! 76 Os (Osmium) + niso(76) = 7 + prob(76,1) = 0.02_wp + prob(76,2) = 1.59_wp + prob(76,3) = 1.96_wp + prob(76,4) = 13.24_wp + prob(76,5) = 16.15_wp + prob(76,6) = 26.26_wp + prob(76,7) = 40.78_wp + massiso(76,1) = 183.952491_wp + massiso(76,2) = 185.953838_wp + massiso(76,3) = 186.9557476_wp + massiso(76,4) = 187.9558357_wp + massiso(76,5) = 188.958145_wp + massiso(76,6) = 189.958445_wp + massiso(76,7) = 191.961479_wp + + ! 77 Ir (Iridium) + niso(77) = 2 + prob(77,1) = 37.3_wp + prob(77,2) = 62.7_wp + massiso(77,1) = 190.960591_wp + massiso(77,2) = 192.96293_wp ! 78 Pt (Platinum) niso(78) = 5 @@ -389,6 +832,11 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & massiso(78,3) = 194.964791_wp massiso(78,4) = 195.964951_wp massiso(78,5) = 197.967893_wp + + ! 79 Au (Gold) + niso(79) = 1 + prob(79,1) = 100.0_wp + massiso(79,1) = 196.966551_wp ! 80 Hg (Mercury) niso(80) = 7 @@ -429,6 +877,12 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & niso(83) = 1 prob(83,1) = 100.0_wp massiso(83,1) = 208.980398_wp + + ! 84 Po (Polonium) no stable isotopes + + ! 85 At (Astatine) no stable isotopes + + ! 86 Rn (Radon) no stable isotopes ! postprocessing starts here @@ -447,7 +901,7 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & do j = 1, niso(i) sum_prob = sum_prob + prob(i,j) enddo - if ( niso(i) > 0 .and. abs(sum_prob - 1.0_wp) > 0.01_wp ) stop 'internal isotope error 1' + if ( niso(i) > 0 .and. abs(sum_prob - 1.0_wp) > 0.01_wp ) stop 'internal isotope error 1, wrong isotopic abundances in code' enddo endif @@ -464,61 +918,15 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & !> if number of isotopes == 0 <- often errors if wrong .res file is read (is (hopefully) fixed) do i=1,ntot - if(niso(iat_save(i)) == 0) stop 'internal isotope error 2' + if(niso(iat_save(i)) == 0) then + write(*,*) 'internal isotope error 2. no isotopes implemented for element', iat_save(i) + stop + end if enddo - !Calculate NO isotope pattern - if ( no_isotopes ) then - xmass=0 - do i = 1, ntot - iti = iat_save(i) - p1 = 0.0_wp - do iso = 1, niso(iti) - if ( prob(iti,iso) > p1 ) then - x = massiso(iti,iso) - p1 = prob(iti,iso) - endif - enddo - xmass = xmass + x - enddo - - current_mass = xmass / real(abs(z_chrg),wp) - - there = .true. - if ( current_mass > mzmin ) then - !> loop over all entries in the list -noiso: do - loop = loop + 1 - !>> write if there is no entry - if ( list_masses(loop) == 0.0_wp ) then - there = .false. - exit noiso - !>> true if already in list, end - elseif ( abs(list_masses(loop) - current_mass) < 1.0d-10 ) then - there = .true. - store_int(loop) = store_int(loop) + 1 - exit noiso - !>> false if not in list, store - elseif ( abs(list_masses(loop) - current_mass) > 1.0d-10 ) then - there = .false. - cycle noiso - endif - enddo noiso - loop = 0 - - !> if it is not in the list, add it - if ( .not. there ) then - index_mass = index_mass + 1 - list_masses(index_mass) = current_mass - store_int(index_mass) = store_int(index_mass) + 1 - !write(*,*) list_masses(index_mass) - endif - - endif - - ! Calculate isotope pattern - else + + ! Calculate isotope pattern ! loop over random number runs do n = 1, nrnd @@ -577,7 +985,6 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & enddo - endif allocate(exact_intensity(index_mass)) @@ -592,6 +999,20 @@ subroutine isotope(counter, mzmin, ntot, iat_save, maxatm, rnd, & !write(*,*) exact_intensity(loop) enddo + + + + ! if no isotopes we take here the peak of the isotope pattern with the highest intensity + if ( no_isotopes ) then + iipmax = maxval(exact_intensity) + indexipmax = maxloc(exact_intensity, dim = 1) + mipmax = isotope_masses(indexipmax) + deallocate(exact_intensity,isotope_masses) + index_mass = 1 + allocate(exact_intensity(1),isotope_masses(1)) + exact_intensity(1)=iipmax + isotope_masses(1)=mipmax + endif end subroutine isotope diff --git a/src/main.F90 b/src/main.F90 index 6d4a5c4..a094a10 100644 --- a/src/main.F90 +++ b/src/main.F90 @@ -1114,10 +1114,6 @@ program plotms ! exp_entries, exp_mass, exp_int,score,tmax) call match(added_thr_masses, added_thr_intensities, new_length_thr, & new_length_exp, added_exp_masses, added_exp_intensities,score,tmax) - write(*,*) "added_thr_masses, added_thr_intensities, new_length_thr, & - new_length_exp, added_exp_masses, added_exp_intensities,score,tmax" - write(*,*) added_thr_masses, added_thr_intensities, new_length_thr, & - new_length_exp, added_exp_masses, added_exp_intensities,score,tmax write(*,*) write(*,*)"!!!!!!!!!!!!!!!!!!!!!!! " write(*,*)" Matching score: " @@ -1187,7 +1183,8 @@ subroutine match(added_masses, added_intensities, new_length, & allocate(w_exp(exp_entries)) norm = 0.0_wp do i = 1, exp_entries - w_exp(i) = exp_mass(i)**2 * exp_int(i)**0.6_wp + ! w_exp(i) = exp_mass(i)**2 * exp_int(i)**0.6_wp + w_exp(i) = exp_mass(i)**3 * exp_int(i)**0.6_wp norm = norm + w_exp(i)**2 enddo @@ -1201,7 +1198,8 @@ subroutine match(added_masses, added_intensities, new_length, & allocate(w_thr(new_length)) norm = 0.0_wp do j = 1, new_length - w_thr(j) = (added_masses(j))**2 * ( added_intensities(j) )**0.6_wp + !w_thr(j) = (added_masses(j))**2 * ( added_intensities(j) )**0.6_wp + w_thr(j) = (added_masses(j))**3 * ( added_intensities(j) )**0.6_wp norm = norm + w_thr(j)**2 enddo diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap index 6b71458..f3f6e67 100644 --- a/subprojects/mctc-lib.wrap +++ b/subprojects/mctc-lib.wrap @@ -1,4 +1,4 @@ [wrap-git] directory = mctc-lib url = https://github.com/grimme-lab/mctc-lib -revision = v0.2.3 +revision = v0.3.1