Revision 454be75d

b/modules/launch_cp2k_molecule_seule.sh
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  echo "loop finished"
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  go_on=false
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done
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for dir in ${Molecule_results_path}/${molecule}/${molecule}_*; do
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	n_line="$(grep -n "i =" ${dir}/*-pos-1.xyz | awk 'END{print}' | awk 'NF=1{print}' | awk 'sub(".$", "")')"
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  n_line_1="$(expr $n_line - 1)"
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	awk -v ligne="$n_line_1" 'NR>=ligne{print}' ${dir}/*-pos-1.xyz > ${dir}/last_geo.xyz
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done
b/modules/script_add_adsorbate+diss.sh
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			angle_phi=${angles_phi[$k]}
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			angle_theta=${angles_theta[$k]}
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			angle_psi=${angles_psi[$k]}
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			${DockOnSurf_path}/modules/add_adsorbate_euler+dissociation.py ${Surface_path}/${surface_d_adsorption}.xyz ${atom_surf} ${Molecule_results_path}/${nom_de_la_molecule}/${molecule_a_adsorber}/coord.xyz ${atom_1_mol} ${distance_mol_surf} ${atom_2_mol} ${angle_phi} ${angle_theta} ${angle_psi} ${MolOnSurf_results_path}/${nom_de_la_molecule}/coords/${nom_de_la_molecule}_$b
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			${DockOnSurf_path}/modules/add_adsorbate_euler+dissociation.py ${Surface_path}/${surface_d_adsorption}.xyz ${atom_surf} ${Molecule_results_path}/${nom_de_la_molecule}/${molecule_a_adsorber}/last_geo.xyz ${atom_1_mol} ${distance_mol_surf} ${atom_2_mol} ${angle_phi} ${angle_theta} ${angle_psi} ${MolOnSurf_results_path}/${nom_de_la_molecule}/coords/${nom_de_la_molecule}_$b
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			b=$((b+1))
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		done
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	done

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