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- BEGIN {
- printf "#define X 10\n"
- printf "#include \"chem.h\"\n"
- }
- /^atomlocation/ {
- printf "sphere s%d %g %g %g %g\n", $11, $4 / 1300.0, $5 / 1300.0, \
- $6 / 1300, $7
- atomx[$2] = $4 / 1300.0
- atomy[$2] = $5 / 1300.0
- atomz[$2] = $6 / 1300.0
- atoms++
- next
- }
- /^chemical / {
- if ($3 > $NF) next
- if ($3 < 1 || $3 > atoms) {
- print "bad input data"
- exit
- }
- if ($NF < 1 || $NF > atoms) {
- print "bad input data"
- exit
- }
- printf "cylinder open s0 %g %g %g %g %g %g RAD\n", \
- atomx[$3], atomy[$3], atomz[$3], \
- atomx[$NF], atomy[$NF], atomz[$NF]
- next
- }
-