Revision 3c26e233 modules/script_add_adsorbate+diss.sh

b/modules/script_add_adsorbate+diss.sh
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# script surface.xyz at.surf molecule.xyz at.mol distance at.surf2 at.mol2 alpha theta output(.xyz)
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distance_mol_surf=2
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distance_mol_surf=2.5
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nom_de_la_molecule=$1
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surface_d_adsorption=$2
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list_atom_1_mol=($3)
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list_atom_2_mol=($4)
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list_atom_surf=($5)
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coads_box=$6
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first_atom_ads1=$7
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nombre_atom_mol=${#list_atom_1_mol[@]}
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......
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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}/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 $coads_box $first_atom_ads1
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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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