Subversion Repositories wimsdev

!if $wims_read_parm!=slib_header
  !goto proc
!endif

slib_author=Bernadette, Perrin-Riou

slib_example= H2\
C H4\
N2 O\
N,2;O\
C 2, O\
P Br Cl2

!exit

:proc

!!TODO: rajouter une option si on veut avoir une liste d'information
!! en particulier (signification ??)

slib_element=Actinium,89,Ac,227.0278,,,,,,,\
Argent,47,Ag,107.87,2210,960.8,10.5,60.7,2.7,.616,.98\
Aluminum,13,Al,26.9815,2450,660,2.7,67.9,2.55,.382,.5\
Americium,95,Am,243.0614,,,,,,,\
Argon,18,Ar,39.948,-185.8,-189.4,1.4,1.56,.281,--,4e-05\
Arsenic,33,As,74.992,613,817,5.72,7.75,6.62,0.029,--\
Astate,85,At,209.987,,,,,,,\
Or,79,Au,196.967,2970,1063,19.3,81.8,3.03,.42,.71\
Bore,5,B,10.811,--,2030,2.34,128,5.3,1e-12,--\
Barium,56,Ba,137.34,1640,714,3.5,35.7,1.83,0.016,--\
Beryllium,4,Be,9.0122,2770,1277,1.85,73.9,2.8,.25,.38\
Bismuth,83,Bi,208.98,1560,271.3,9.8,42.7,2.6,0.009,0.02\
Berkelium,97,Bk,247.0703,,,,,,,\
Brome,35,Br,79.909,58,-7.2,3.12,3.58,1.26,1e-18,--\
Carbone,6,C,12.0112,4830,3727,2.26,171.7,--,0.0007,0.057\
Calcium,20,Ca,40.08,1440,838,1.55,36.74,2.1,.218,.3\
Cadmium,48,Cd,112.4,765,320.9,8.65,23.9,1.46,.146,.22\
Cerium,58,Ce,140.12,3468,795,6.67,95,1.2,0.013,0.026\
Californium,98,Cf,251.0796,,,,,,,\
Chlore,17,Cl,35.453,-34.7,-101,1.56,2.44,.77,--,2e-05\
Curium,96,Cm,247.0704,,,,,,,\
Cobalt,27,Co,58.933,2900,1495,8.9,93,3.64,.16,.16\
Chrome,24,Cr,51.996,2665,1875,7.19,72.97,3.3,0.078,.16\
Cesium,55,Cs,132.905,690,28.7,1.9,16.3,.5,0.053,--\
Cuivre,29,Cu,63.54,2595,1083,8.96,72.8,3.11,.593,.94\
Dysprosium,66,Dy,162.5,2600,1407,8.54,67,4.1,0.011,0.024\
Erbium,68,Er,167.26,2900,1497,9.05,67,4.1,0.012,0.023\
Einsteinium,99,Es,254.0881,,,,,,,\
Europium,63,Eu,151.96,1439,826,5.26,42,2.2,0.012,--\
Fluor,9,F,18.9984,-188.2,-219.6,1.505,.755,0.061,--,--\
Fer,26,Fe,55.847,3000,1536,7.86,84.6,3.67,.1,.18\
Fermium,100,Fm,257.0951,,,,,,,\
Francium,87,Fr,223.0189,,,,,,,\
Gallium,31,Ga,69.72,2237,29.8,5.91,--,1.34,0.058,--\
Gadolinium,64,Gd,157.25,3000,1312,7.89,72,3.7,0.007,0.021\
Germanium,32,Ge,72.59,2830,937.4,5.32,68,7.6,0.022,.14\
Hydrogène,1,H,1.00797,-252.7,-259.2,0.071,.108,0.014,--,0.0004\
Helium,2,He,4.0026,-268.9,-269.7,.126,0.02,0.005,--,0.0003\
Hafnium,72,Hf,178.49,5400,2222,13.1,155,5.2,0.031,.22\
Mercure,80,Hg,200.59,357,-38.4,13.6,13.9,.56,0.011,0.02\
Holmium,67,Ho,164.93,2600,1461,8.8,67,4.1,0.011,--\
Iode,53,I,126.904,183,113.7,4.94,5.2,1.87,1e-15,0.001\
Indium,49,In,114.82,2000,156.2,7.31,53.7,.78,.111,0.057\
Iridium,77,Ir,192.22,,,,,,,\
Potassium,19,K,39.102,760,63.7,.86,18.9,.55,.143,.23\
Krypton,36,Kr,83.8,-152,-157.3,2.6,2.16,.39,--,2e-05\
Lanthane,57,La,138.91,3470,920,6.17,96,1.5,0.017,0.033\
Lithium,3,Li,6.939,1330,180.5,.53,32.48,.72,.108,.17\
Lawrencium,103,Lr,256.0986,,,,,,,\
Lutetium,71,Lu,174.97,3327,1652,9.84,90,4.6,0.015,--\
Mendelevium,101,Md,257.0956,,,,,,,\
Magnesium,12,Mg,24.312,1107,650,1.74,32.517,2.14,.224,.38\
Manganèse,25,Mn,54.938,2150,1245,7.43,53.7,3.5,0.054,--\
Molybdenum,42,Mo,95.94,5560,2610,10.2,128,6.6,.19,.35\
Azote,7,N,14.0067,-195.8,-210,.81,.666,0.086,--,6e-05\
Sodium,11,Na,22.9898,892,97.8,.97,24.12,.62,.218,.32\
Niobium,41,Nb,92.906,3300,2468,8.4,--,6.4,0.08,.125\
Neodymium,60,Nd,144.24,3027,1024,7,69,1.7,0.013,0.031\
Neon,10,Ne,20.183,-246,-248.6,1.2,.422,0.08,--,0.0001\
Nickel,28,Ni,58.71,2730,1453,8.9,91,4.21,.145,.22\
Nobelium,102,No,255.0933,,,,,,,\
Neptunium,93,Np,237,--,637,19.5,94.3,--,--,--\
Oxygène,8,O,15.9994,-183,-218.8,1.14,.815,0.053,--,6e-05\
Osmium,76,Os,190.2,5500,3000,22.6,162,6.4,.11,--\
Phosphore,15,P,30.984,,,,,,,\
Protactinium,91,Pa,231.0359,,,,,,,\
Plomb,82,Pb,207.19,1725,327.4,11.4,42.2,1.22,0.046,0.083\
Palladium,46,Pd,106.4,3980,1552,12,90,4,0.093,.17\
Promethium,61,Pm,144.9128,,,,,,,\
Polonium,84,Po,208.98,,,,,,,\
Praseodymium,59,Pr,140.907,3127,935,6.77,79,1.6,0.015,0.028\
Platine,78,Pt,195.09,4530,1769,21.4,122,4.7,0.095,.17\
Plutonium,94,Pu,242,3235,640,--,87.2,--,--,--\
Radium,88,Ra,226,--,700,5,27.4,2.4,--,--\
Rubidium,37,Rb,85.47,688,38.9,1.53,18.1,.55,0.08,--\
Rhénium,75,Re,186.2,5900,3180,21,152,7.9,0.051,.17\
Rhodium,45,Rh,102.905,4500,1966,12.4,127,5.2,.22,.21\
Radon,86,Rn,222.0176,,,,,,,\
Ruthenium,44,Ru,101.07,4900,2500,12.2,148,6.1,.1,--\
Soufre,16,S,32.064,444.6,119,2.07,3.01,.34,1e-23,0.0007\
Antimoine,51,Sb,121.75,1380,630.5,6.62,46.6,4.74,0.026,0.05\
Scandium,21,Sc,44.956,2730,1539,3,81,3.8,0.015,0.015\
Selenium,34,Se,78.96,685,217,4.79,3.34,1.25,0.08,1e-05 \
Silicium,14,Si,28.086,2680,1410,2.33,40.6,11.1,.1,.2 \
Samarium,62,Sm,150.35,1900,1072,7.54,46,2.1,0.011,--\
Etain,50,Sn,118.69,2270,231.9,7.3,70,1.72,0.088,.16\
Strontium,38,Sr,87.62,1380,768,2.6,33.8,2.1,0.043,--\
Tantalum,73,Ta,180.948,5425,2996,16.6,180,6.8,0.081,.13\
Terbium,65,Tb,158.924,2800,1356,8.27,70,3.9,0.009,-- \
Technetium,43,Tc,96.9062,,,,,,,\
Tellure,52,Te,127.60,,,,,,,\
Thorium,90,Th,232.038,3850,1750,11.7,--,4.6,0.055,--\
Titane,22,Ti,47.9,3260,1668,4.51,106.5,3.7,0.024,--\
Thallium,81,Tl,204.37,1457,303,11.85,38.8,1.02,0.055,0.093\
Thulium,69,Tm,168.934,1727,1545,9.33,59,4.4,0.011,-- \
Uranium,92,U,238.03,3818,1132,19.07,110,2.7,0.034,0.064\
Vanadium,23,V,50.942,3450,1900,6.1,106,4.2,0.04,--\
Tungstène,74,W,183.85,5930,3410,19.3,185,8.05,.181,.4\
Xenon,54,Xe,131.3,-108,-111.9,3.06,3.02,.55,--,0.0001\
Yttrium,39,Y,88.9059,,,,,,,\
Ytterbium,70,Yb,173.04,1427,824,6.98,38,1.8,0.035,--\
Zinc,30,Zn,65.37,906,419.5,7.14,27.4,1.76,.167,.27\
Zirconium,40,Zr,91.22,3580,1852,6.49,120,4,0.024,--

slib_data=$wims_read_parm

!!transforme la donnée en une liste des atomes + nombre
!! data = H2,O ou H,2;O ou H2 O
slib_data=!singlespace $slib_data
slib_data=!declosing $slib_data
slib_data=!translate internal ; to $\
$ in $slib_data
slib_data=!nonempty lines $slib_data
slib_cnt=!linecnt $slib_data
!if $slib_cnt=1
  slib_data=!translate internal , to $\
  $ in $slib_data
!endif
slib_cnt=!linecnt $slib_data

!if $slib_cnt=1
  slib_data=!words2lines $slib_data
!endif
slib_cnt=!linecnt $slib_data
slib_data=!trim $slib_data

!reset slib_out
!for slib_i=1 to  $slib_cnt
  slib_mol=!line $slib_i of $slib_data
  slib_name=!replace [0-9] by $ in $slib_mol
  slib_name=!nonempty item $slib_name
  slib_number=!replace [a-zA-Z] by $ in $slib_mol
  slib_number=!nonempty item $slib_number
  !if $slib_number=$empty
    slib_number=1
  !endif
  slib_pos=!positionof item $slib_name in $slib_element
  slib_pos=$[floor($slib_pos/10)+1]
  slib_line=!line $slib_pos of $slib_element
  slib_out=!append line $slib_number,$slib_line to $slib_out
!next slib_i