#!/bin/sh

# pipsa 2.0 script
# Checks if all atoms in pdb files can be assigned parameters in UHBD calculations
#
# - needs 3 parameters: 
# $1 = pipsa_distr_dir = pipsa distribution directory 
# $2 = pipsa_uhbd_dir  = the directory where UHBD calculation 
#                        are already prepared by the script do_pipsa_UHBD_prep
# $3 = uhbd_executable = location of uhbd executable
#
# - assumes uhbd readable pdb files in  pipsa_uhbd_dir/../pdbs/
# - assumes that the file with protein names "names" generated  by the script do_pipsa_UHBD_prep or manually
#
# - will go to directory pipsa_uhbd_dir/ and check if all parameters for electrostatic calculations can be set

cd $2/

# run uhbd checks
cp $1/data/qtable.dat ./
for i in `cat names`
do
cp ../pdbs/$i.pdb dum.pdb
$1/bin/uhbd < $1/data/uhbd_chk.in > $i.uhbd_chk.ou
done
rm dum.pdb
grep 'No parameters set' *.uhbd_chk.ou