[1967] | 1 | program example |
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| 2 | |
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| 3 | use flib_wxml |
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| 4 | use flib_cml |
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| 5 | |
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| 6 | integer, parameter :: sp = selected_real_kind(6,30) |
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| 7 | integer, parameter :: dp = selected_real_kind(14,100) |
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| 8 | ! |
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| 9 | ! NB normally you will be writting to the xml file |
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| 10 | ! from mulitple fortran files/subroutines, therefore |
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| 11 | ! type(xmlf_t) :: myfile (below) |
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| 12 | ! would normally need to be treated as a global |
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| 13 | ! variable, either in a module or a common block. |
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| 14 | ! |
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| 15 | type(xmlf_t) :: myfile |
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| 16 | ! |
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| 17 | |
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| 18 | integer :: num, na |
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| 19 | character(len=10) :: jon |
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| 20 | character(len=2) :: elements(3) |
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| 21 | real(kind=dp) :: coords(3,3) |
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| 22 | real(kind=dp) :: adp |
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| 23 | |
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| 24 | data coords(1:3,1)/0.0, 0.0, 0.0/ |
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| 25 | data coords(1:3,2)/0.5, 0.5, 0.5/ |
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| 26 | data coords(1:3,3)/0.4, 0.4, 0.4/ |
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| 27 | |
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| 28 | adp=1.234567890 |
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| 29 | na=3 |
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| 30 | elements(1) = 'Ca' |
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| 31 | elements(2) = 'Si' |
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| 32 | elements(3) = 'O' |
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| 33 | num = 20 |
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| 34 | jon = ' jon' |
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| 35 | |
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| 36 | call xml_OpenFile('output.xml', myfile, indent=.true.) |
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| 37 | |
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| 38 | ! Start element |
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| 39 | call xml_NewElement(myfile, 'foo') |
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| 40 | |
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| 41 | ! Add molecule |
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| 42 | call cmlAddMolecule(xf=myfile, natoms=na,elements=elements,coords=coords) |
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| 43 | |
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| 44 | ! Add molecule output in short style |
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| 45 | call cmlAddMolecule(xf=myfile, natoms=na,elements=elements,coords=coords, style='xyz3') |
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| 46 | |
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| 47 | ! Add molecule output in short style in user supplied format |
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| 48 | call cmlAddMolecule(xf=myfile, natoms=na,elements=elements,coords=coords, style='xyz3', fmt='(f12.6)') |
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| 49 | |
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| 50 | ! End and Close |
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| 51 | call xml_EndElement(myfile, 'foo') |
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| 52 | call xml_Close(myfile) |
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| 53 | |
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| 54 | end program example |
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