disvis

#!/bin/bash
#
# Simple bdocker demo
# Using Disvis - https://hub.docker.com/r/indigodatacloudapps/disvis/
#
# 2017 lalves@lip.pt
#
## 


echo "### Clean up leftover files from previous runs\n"

rm -f script.*

echo "### WRITE SCRIPT: This script will run inside the container.\n"

cat <<EOT > ~/script.sh
#!/bin/bash

echo -e "\e[31m>>> Running in (hostname):\e[0m"
hostname
echo -e "\e[31m>>> Running as (id):\e[0m" 
id
echo -e "\e[31m>>> Working dir (pwd):\e[0m" 
pwd

export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu:/usr/local/lib64
export EX_DIR=/usr/local/disvis/test-cases/PRE5-PUP2-complex

echo -e "\n\e[31m>>> Running Disvis:\e[0m"

disvis /usr/local/disvis/test-cases/PRE5-PUP2-complex/O14250.pdb\
 /usr/local/disvis/test-cases/PRE5-PUP2-complex/Q9UT97.pdb\
 /usr/local/disvis/test-cases/PRE5-PUP2-complex/restraints.dat\
 -p 2 -a 20.0 -vs 2 -d /tmp/out

echo -e "\n\e[31m>>> Output generated:\e[0m"
ls -l out/
cat out/*.out

rm -fr out
echo "I'm DONE!"

EOT
chmod +x ~/script.sh

echo -e "\n### PULL IMAGE: bdocker pull disvis\n"
bdocker pull indigodatacloudapps/disvis

echo -e "\n### RUN IMAGE: bdocker run container\n"
bdocker run -d\
 -w /tmp/\
 -v ~/:/tmp/\
 indigodatacloudapps/disvis\
 '/bin/bash -c "./script.sh > script.out 2>&1"'

sleep 5

echo -e "\n### INFO ON RUNNING CONTAINERS: bdocker ps\n"
bdocker ps

echo -e "\n### waiting until it's DONE"
tail -f script.out | while read LOGLINE
do
   [[ "${LOGLINE}" == *"I'm DONE!"* ]] && pkill -P $$ tail
done