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comparison PLIDflow/launch_confmaker_multiple.sh @ 4:b9e7ec4e3cde draft

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author bitlab
date Mon, 27 Jan 2020 07:12:19 -0500
parents 6fcfa4756040
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3:d45ae17b4470 4:b9e7ec4e3cde
37 cd $RANDDIR 37 cd $RANDDIR
38 38
39 source ADT_VENV/bin/activate 39 source ADT_VENV/bin/activate
40 40
41 #echo "[RUNNING] - (Rscript pdbcenter_npts_finder.R $receptor_pdbqt_modified $RANDDIR) &>/dev/null" 41 #echo "[RUNNING] - (Rscript pdbcenter_npts_finder.R $receptor_pdbqt_modified $RANDDIR) &>/dev/null"
42 Rscript pdbcenter_npts_finder.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR 42 (Rscript pdbcenter_npts_finder.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR) 2>&1
43 43
44 #echo "[RUNNING] - (Rscript gpffilemaker.R $receptor_pdbqt $RANDDIR) " 44 #echo "[RUNNING] - (Rscript gpffilemaker.R $receptor_pdbqt $RANDDIR) "
45 Rscript gpffilemaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR 45 (Rscript gpffilemaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR) 2>&1
46 46
47 #echo "[RUNNING] - (Rscript glgfilemaker.R $receptor_pdbqt $RANDDIR) " 47 #echo "[RUNNING] - (Rscript glgfilemaker.R $receptor_pdbqt $RANDDIR) "
48 Rscript glgfilemaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR 48 (Rscript glgfilemaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR) 2>&1
49 49
50 #echo "[RUNNING] - (Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) " 50 #echo "[RUNNING] - (Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) "
51 #(Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) &>/dev/null 51 #(Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) &>/dev/null
52 pathLigand=$(which AutoLigand.py) 52 pathLigand=$(which AutoLigand.py)
53 Rscript envelopesmaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR $pathLigand 53 (Rscript envelopesmaker.R $receptor_pdbqt_modified2 $MYPWD/$RANDDIR $pathLigand) 2>&1
54 54
55 #cp ~/proteindb/2E9U_PH7/FILL* . 55 #cp ~/proteindb/2E9U_PH7/FILL* .
56 56
57 #echo "[RUNNING] - (Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) " 57 #echo "[RUNNING] - (Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) "
58 #(Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) &>/dev/null 58 #(Rscript envelopesmaker.R $receptor_pdbqt $RANDDIR) &>/dev/null
59 59
60 60
61 #echo "[RUNNING] - (Rscript clusterfilemaker.R $RANDDIR) " 61 #echo "[RUNNING] - (Rscript clusterfilemaker.R $RANDDIR) "
62 Rscript clusterfilemaker.R $MYPWD/$RANDDIR 62 (Rscript clusterfilemaker.R $MYPWD/$RANDDIR) 2>&1
63 63
64 64
65 #echo "[RUNNING] - (Rscript clusterfinder_Auto.R $RANDDIR) " 65 #echo "[RUNNING] - (Rscript clusterfinder_Auto.R $RANDDIR) "
66 Rscript clusterfinder_Auto.R $MYPWD/$RANDDIR 66 (Rscript clusterfinder_Auto.R $MYPWD/$RANDDIR) 2>&1
67 67
68 68
69 #echo "[RUNNING] - (Rscript cluster_to_vina_cluster.R $receptor_pdbqt_modified2 $ligand_pdbqt $out $log $size_x $RANDDIR $receptor_name $ligand_name) " 69 #echo "[RUNNING] - (Rscript cluster_to_vina_cluster.R $receptor_pdbqt_modified2 $ligand_pdbqt $out $log $size_x $RANDDIR $receptor_name $ligand_name) "
70 Rscript cluster_to_vina_cluster.R $receptor_pdbqt_modified2 $ligand_pdbqt $out $log $size_x $MYPWD/$RANDDIR $receptor_name $ligand_name 70 (Rscript cluster_to_vina_cluster.R $receptor_pdbqt_modified2 $ligand_pdbqt $out $log $size_x $MYPWD/$RANDDIR $receptor_name $ligand_name) 2>&1
71 71
72 72
73 cd $MYPWD 73 cd $MYPWD
74 74
75 75