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bas2xyz.f95
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bas2xyz.f95
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program bastoxyz
implicit none
integer :: i,j,k,nbatom
integer,dimension(:), allocatable :: numat
real*8, dimension(:,:), allocatable :: coord
character*128, dimension(:), allocatable :: charatom
character*128,dimension(117):: atomchar
character*128 :: outputxyz, inputbas
logical :: stay
!==========================================================================!
!=================Valeurs des atomchar à remplacer=========================!
!==========================================================================!
atomchar(1)= "H"
atomchar(2)= "He"
atomchar(3)= "Li"
atomchar(4)= "Be"
atomchar(5)= "B"
atomchar(6)= "C"
atomchar(7)= "N"
atomchar(8)= "O"
atomchar(9)= "F"
atomchar(10)= "Ne"
atomchar(11)= "Na"
atomchar(12)= "Mg"
atomchar(13)= "Al"
atomchar(14)= "Si"
atomchar(15)= "P"
atomchar(16)= "S"
atomchar(17)= "Cl"
atomchar(18)= "Ar"
atomchar(19)= "K"
atomchar(20)= "Ca"
atomchar(21)= "Sc"
atomchar(22)= "Ti"
atomchar(23)= "V"
atomchar(24)= "Cr"
atomchar(25)= "Mn"
atomchar(26)= "Fe"
atomchar(27)= "Co"
atomchar(28)= "Ni"
atomchar(29)= "Cu"
atomchar(30)= "Zn"
atomchar(31)= "Ga"
atomchar(32)= "Ge"
atomchar(33)= "As"
atomchar(34)= "Se"
atomchar(35)= "Br"
atomchar(36)= "Kr"
atomchar(37)= "Rb"
atomchar(38)= "Sr"
atomchar(39)= "Y"
atomchar(40)= "Zr"
atomchar(41)= "Nb"
atomchar(42)= "Mo"
atomchar(43)= "Tc"
atomchar(44)= "Ru"
atomchar(45)= "Rh"
atomchar(46)= "Pd"
atomchar(47)= "Ag"
atomchar(48)= "Cd"
atomchar(49)= "In"
atomchar(50)= "Sn"
atomchar(51)= "Sb"
atomchar(52)= "Te"
atomchar(53)= "I"
atomchar(54)= "Xe"
atomchar(55)= "Cs"
atomchar(56)= "Ba"
atomchar(57)= "La"
atomchar(58)= "Ce"
atomchar(59)= "Pr"
atomchar(60)= "Nd"
atomchar(61)= "Pm"
atomchar(62)= "Sm"
atomchar(63)= "Eu"
atomchar(64)= "Gd"
atomchar(65)= "Tb"
atomchar(66)= "Dy"
atomchar(67)= "Ho"
atomchar(68)= "Er"
atomchar(69)= "Tm"
atomchar(70)= "Yb"
atomchar(71)= "Lu"
atomchar(72)= "Hf"
atomchar(73)= "Ta"
atomchar(74)= "W"
atomchar(75)= "Re"
atomchar(76)= "Os"
atomchar(77)= "Ir"
atomchar(78)= "Pt"
atomchar(79)= "Au"
atomchar(80)= "Hg"
atomchar(81)= "Tl"
atomchar(82)= "Pb"
atomchar(83)= "Bi"
atomchar(84)= "Po"
atomchar(85)= "At"
atomchar(86)= "Rn"
atomchar(87)= "Fr"
atomchar(88)= "Ra"
atomchar(89)= "Ac"
atomchar(90)= "Th"
atomchar(91)= "Pa"
atomchar(92)= "U"
atomchar(93)= "Np"
atomchar(94)= "Pu"
atomchar(95)= "Am"
atomchar(96)= "Cm"
atomchar(97)= "Bk"
atomchar(98)= "Cf"
atomchar(99)= "Es"
atomchar(100)= "Fm"
atomchar(101)= "Md"
atomchar(102)= "No"
atomchar(103)= "Lr"
atomchar(104)= "Rf"
atomchar(105)= "Db"
atomchar(106)= "Sg"
atomchar(107)= "Bh"
atomchar(108)= "Hs"
atomchar(109)= "Mt"
atomchar(110)= "Ds"
atomchar(111)= "Rg"
atomchar(112)= "Cn"
atomchar(113)= "Uut"
atomchar(114)= "Fl"
atomchar(115)= "Uup"
atomchar(116)= "Lv"
atomchar(117)= "Uuh"
!===========================================================================!
!=============================lecture fichier xyz===========================!
!===========================================================================!
call getarg(1,inputbas)
inputbas=trim(inputbas)
open(10,file=inputbas,status='old',action='read')
read(10,*) nbatom
allocate(charatom(nbatom),coord(nbatom,3),numat(nbatom))
do i = 1, nbatom
read(10,*) numat(i),(coord(i,j),j=1,3)
enddo
close(10)
!==========================================================================!
!===============attribution du numéro atomique=============================!
!==========================================================================!
do i=1,nbatom
do j=1,117
if (numat(i) == j) then
charatom(i)= atomchar(j)
endif
enddo
enddo
!==========================================================================!
!===================ecriture du fichier output=============================!
!==========================================================================!
call getarg(2,outputxyz)
outputxyz=trim(outputxyz)
open(55,file=outputxyz,action='write')
write(55,'(9x,i3)') nbatom
write(55,*)
do i = 1,nbatom
write(55,'(1x,a3,4x,f10.6,4x,f10.6,4x,f10.6)') charatom(i),coord(i,1),coord(i,2),coord(i,3)
enddo
close(55)
!*************************************************************************!
!*****************libération de la mémoire********************************!
!*************************************************************************!
deallocate(numat,charatom,coord)
endprogram