rerank_airss

#!/bin/bash

# script to setup a directory with the .res files corresponding a user-input top proportion of energies found in an AIRSS search
# this can then be run with crud.pl
# like with the press script, before running this script the user must supply a .param and a rump .cell file, containing all the desired components (in contrast to the press script, this includes the pressure) except for the lattice and atomic positions, with the same seed
# these files must be in the directory rerank, which is at the same level as the AIRSS search directory in which this script is run

# inspired by the press script
if [ $# -lt 2 ]; then
  echo 'usage: rerank <proportion> <seed>'
  exit 1
fi

# input variables
prop=$1 # the proportion of energies in which a result must lie compared to the most favourable structure found to be considered in the rerank 0 < prop <= 1
seed=$2

# make hopper directory
mkdir ../rerank/hopper

# determine the ranking
ca -r > ranking.txt

# energy of the least favourable of all structures found
highest_energy=`awk 'END {print $4}' ranking.txt`

# determine proportion
energy_prop=`python3 -c "print(float('$prop')*float('$highest_energy'))"`

# best structure needs to be handled differently as its energy is given in absolute rather than relative terms
file_id=`awk 'NR==1 {print $1}' ranking.txt`
cp ${file_id}.res ../rerank/hopper

# read file
while read line; do

	if [ `python3 -c "print(int(float('$line'.split()[3]) <= float('$energy_prop')))"` -eq 1 ]; then
		file_id=`echo $line | awk '{print $1}'`
		cp ${file_id}.res ../rerank/hopper
	fi

done < ranking.txt

rm ranking.txt