mirror of https://gitlab.com/QEF/q-e.git
55 lines
2.0 KiB
Awk
55 lines
2.0 KiB
Awk
BEGIN {nr=0; nrs=0; nat=0; nstep=0;
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print "* XBS file created by pawk.bs "; print "";
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print ""
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print "* the following are AUXILIARY lines defining the bonds as "
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print "* bonds spec1 spec2 dmin dmax bondthickness grayscale (white==1.0)"
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print "* "
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print "* bonds S H 0.1 0.6 0.0500 1.0"
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print ""
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}
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{ if ($3=="atoms/cell" && nr==0) {nat=$5};
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if ($1=="lattice" && $2=="parameter" && nr==0 ) {alat= $5*0.529177}
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if ($1=="a(1)" && nr==0) \
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{print"* it might be useful to duplicate as follows" ;
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print "* dup ",$4*alat,$5*alat,$6*alat}
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if ($1=="a(2)" && nr==0) {print "* dup ",$4*alat,$5*alat,$6*alat}
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if ($1=="a(3)" && nr==0) {print "* dup ",$4*alat,$5*alat,$6*alat;
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print " "}
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if ($1=="atomic" && $2=="species" && nrs==0 ) \
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{nrs=NR+nat+1
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print "* the following are MANDATORY lines defining the atomic species as"
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print "* spec name radius grayscale (white==1.0) "
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print "* "}
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if (NR<=nrs) {if (NF==0) {print ""; nrs=-1}
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if (NF>0 && $1!="atomic") \
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printf ( "spec %2s %6.2f %4.2f \n", \
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$1, 0.4, 1.0/$2 ) }
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if ($1=="site" && nr==0 ) \
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{nr=NR
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print "* the following are MANDATORY lines defining the atomic positions"
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print "* atom name x y z dummyinteger"
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print "* "}
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if (NR-nr>0 && NR-nr<=nat && nr>0) \
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printf ( "atom %2s %10.7f %10.7f %10.7f %3d \n", \
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$2, $(NF-3)*alat, $(NF-2)*alat, $(NF-1)*alat, $1)
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}
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END{
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print ""
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#print "* the following are AUXILIARY lines defining the bonds as "
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#print "* bonds spec1 spec2 dmin dmax bondthickness grayscale (white==1.0)"
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#print "* "
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#print "* bonds S H 0.1 0.6 0.0500 1.0"
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print ""
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print "tmat 0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000"
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print ""
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print "dist 50.000"
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print "inc 1.000"
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print "scale 50.000"
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print "rfac 1.00"
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print "bfac 1.00"
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print "pos -10.000 -100.00"
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print "switches 1 0 1 0 0 1 1 0 0"
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}
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