dockonsurf / modules / fe_change.sh @ 2137c2de
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| 1 | 86112fec | Marti Aliod Carles | #!/bin/bash |
|---|---|---|---|
| 2 | 86112fec | Marti Aliod Carles | |
| 3 | 86112fec | Marti Aliod Carles | molec=$1 |
| 4 | 86112fec | Marti Aliod Carles | surf=$2 |
| 5 | 86112fec | Marti Aliod Carles | |
| 6 | 86112fec | Marti Aliod Carles | clean_surf=$Surface_path/$surf.xyz |
| 7 | 86112fec | Marti Aliod Carles | |
| 8 | 86112fec | Marti Aliod Carles | surf_num_atoms=$(head -n1 $clean_surf) |
| 9 | 86112fec | Marti Aliod Carles | for candidate in $MolOnSurf_results_path/$molec/*; do |
| 10 | 86112fec | Marti Aliod Carles | if [ -d $candidate ]; then |
| 11 | 86112fec | Marti Aliod Carles | if [ ! -f $candidate/coord.xyz.old ]; then |
| 12 | 86112fec | Marti Aliod Carles | cp $candidate/coord.xyz $candidate/coord.xyz.old |
| 13 | 86112fec | Marti Aliod Carles | fi |
| 14 | 2137c2de | Carles Martí | head -n$((surf_num_atoms+2)) $clean_surf > $candidate/coord.xyz |
| 15 | 86112fec | Marti Aliod Carles | tail -n +$((surf_num_atoms+3)) $candidate/coord.xyz.old >> $candidate/coord.xyz |
| 16 | 86112fec | Marti Aliod Carles | molec_num_atoms=$(tail -n +$((surf_num_atoms+3)) $candidate/coord.xyz.old | wc -l) |
| 17 | 86112fec | Marti Aliod Carles | sed -i "s/$surf_num_atoms/$(($surf_num_atoms+$molec_num_atoms))/g" $candidate/coord.xyz |
| 18 | 86112fec | Marti Aliod Carles | fi |
| 19 | 86112fec | Marti Aliod Carles | done |