UNRES-Dock example update

[unres.git] / examples / UNRES-Dock / output / cluster2allatom_example.csh

diff --git a/examples/UNRES-Dock/output/cluster2allatom_example.csh b/examples/UNRES-Dock/output/cluster2allatom_example.csh
new file mode 100755 (executable)
index 0000000..6806c16
--- /dev/null
+++ b/examples/UNRES-Dock/output/cluster2allatom_example.csh
@@ -0,0 +1,54 @@
+#!/bin/tcsh
+set file=$1
+set numstruc = `grep -c ENERGY $file`
+set numatom = `grep -c ATOM $file`
+set numatom = `echo "($numatom / $numstruc)+3" | bc`
+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${i}b.pdb
+PULCHRA/pulchra -q -f -g structure${i}a.pdb
+PULCHRA/pulchra -q -f -g structure${i}b.pdb
+
+grep "ATOM" structure${i}a.rebuilt.pdb > temps1
+grep "ATOM" structure${i}b.rebuilt.pdb > temps2
+
+awk -F "" '{print $1$2$3$4$5$6$7$8$9$10$11$12$13$14$15$16$17$18$19$20$21"A"$23$24$25$26$27$28$29$30$31$32$33$34$35$36$37$38$39$40$41$42$43$44$45$46$47$48$49$50$51$52$53$54}' temps1 > temps1a
+awk -F "" '{print $1$2$3$4$5$6$7$8$9$10$11$12$13$14$15$16$17$18$19$20$21"B"$23$24$25$26$27$28$29$30$31$32$33$34$35$36$37$38$39$40$41$42$43$44$45$46$47$48$49$50$51$52$53$54}' temps2 > temps2a
+
+
+cat temps1a TER temps2a > structure${i}.pdb
+
+set i = `echo $i+1 | bc`
+set j = `echo $j+2 | bc`
+end
+
+rm TER tempo temps1 temps2 temps1a temps2a structure*a*.pdb structure*b*.pdb
+
+foreach file (structur[0-9].pdb structur[0-9][0-9].pdb)
+rm $file
+end