UNRES-Dock example output

[unres.git] / examples / UNRES-Dock / output / cluster2allatom.csh

diff --git a/examples/UNRES-Dock/output/cluster2allatom.csh b/examples/UNRES-Dock/output/cluster2allatom.csh
new file mode 100755 (executable)
index 0000000..9805593
--- /dev/null
+++ b/examples/UNRES-Dock/output/cluster2allatom.csh
@@ -0,0 +1,46 @@
+#!/bin/tcsh
+set file=$1
+set numstruc = `grep -c ENERGY $file`
+set numatom = `grep -c ATOM $file`
+#echo $numstruc $numatom
+#set numTER = `grep -c TER $file`
+set numatom = `echo "($numatom / $numstruc)+3" | bc`
+#set numatom = `echo $numatom | cut -c 1-5`
+set i = 1
+set j = 2
+echo "TER" > TER
+
+set num1 = `echo $numatom + 1 | bc`
+set num2 = $num1
+rm structur*.pdb
+
+echo $i $numstruc $numatom $num1 $num2
+
+rm tempo
+echo "NUMATOM" $numatom
+grep -A $numatom ENERGY $file > tempo
+
+while ($i <= $numstruc)
+echo a$i
+tail -99999999999 tempo | head -$num2 | tail -$num1 > structur$i.pdb
+set num2 = `echo $num2 + $num1 +1 | bc`
+echo b$i $num1 $num2
+set i = `echo $i+1 | bc`
+end
+
+set i = 1
+set j = 2
+while ($j <= $numstruc)
+grep -v TER structur$j.pdb > structure$i.pdb
+grep " A " structure$i.pdb > structure${i}a.pdb
+egrep " B | C " structure$i.pdb > structure${i}b.pdb
+/users2/vetinari/pulchra306/pulchra -q -f -g structure${i}a.pdb
+/users2/vetinari/pulchra306/pulchra -q -f -g structure${i}b.pdb
+
+cat structure${i}a.rebuilt.pdb TER structure${i}b.rebuilt.pdb > structure${i}.pdb
+
+set i = `echo $i+1 | bc`
+set j = `echo $j+2 | bc`
+rm structur$i.pdb structure$i.pdb structure${i}a.pdb structure${i}b.pdb structure${i}a.rebuilt.pdb structure${i}b.rebuilt.pdb
+end
+rm TER