1ppe tests

Author: brianjimenez

1ppe/1PPE_l_u.pdb

@@ -0,0 +1 @@
+R A.SER.214

1ppe/1PPE_r_u.pdb

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+R A.SER.214
+R A.LYS.217

1ppe/1_restraints.list

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+R A.SER.214
+R A.LYS.217
+R A.GLN.218

1ppe/1ppe_1.png

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+R A.SER.214
+R A.LYS.217
+R A.GLN.218
+R A.GLY.3

1ppe/1ppe_1_20_ds.png

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+#!/bin/bash
+
+rm -rf init setup.json lightdock* swarm_* resi.list;
+
+if [ "$#" == "3" ]; then
+    SPR="-spr $2";
+    DS="-ds";
+elif [ "$#" == "2" ]; then
+    SPR="-spr $2";
+    DS="";
+elif [ "$#" == "1" ]; then
+    SPR="";
+    DS="";
+else
+    echo "Wrong arguments";
+    exit 1;
+fi
+
+lightdock3_setup.py 1PPE_r_u.pdb 1PPE_l_u.pdb --noxt --now --noh -rst ${1}_restraints.list ${SPR} ${DS};
+
+for i in `cut -c 9- ${1}_restraints.list`;do echo "resi $i"; done > resi.list;
+
+residues=$(paste -d' ' -s resi.list);
+
+pymol lightdock_1PPE_r_u.pdb init/swarm_centers.pdb -d "select lightdock_1PPE_r_u and chain A; color white, sele; show surface, sele; select swarm_centers; color red, sele; show spheres, sele; select all and ${residues}; color blue, sele; z vis;";

1ppe/1ppe_2_40.png

@@ -1 +1,29 @@
 # Test Restraints
+
+## 1PPE
+
+### Default 1 restraint
+
+```bash
+./run.sh 1
+```
+
+![1ppe/1ppe_1.png](1ppe/1ppe_1.png)
+
+
+### Dense sampling enabled, 1 restraint
+
+```bash
+./run.sh 1 20 -ds
+```
+
+![1ppe/1ppe_1_20_ds.png](1ppe/1ppe_1_20_ds.png)
+
+
+### 40 swarms per restraint, 2 restraints
+
+```bash
+./run.sh 2 40
+```
+
+![1ppe/1ppe_2_40.png](1ppe/1ppe_2_40.png)