#!/bin/bash

ALPHAFOLD_X=2.3.2

input=$1

mkdir -p $(pwd)/$ALPHAFOLD_X

/programs/x86_64-linux/alphafold/${ALPHAFOLD_X}/bin.capsules/run_alphafold.py \
    --data_dir=/programs/local/alphafold-2.3.2 \
    --output_dir=$(pwd) \
    --fasta_paths=${input} \
    --max_template_date=2020-05-14 \
    --db_preset=full_dbs \
    --uniref30_database_path=/programs/local/alphafold-2.3.2/uniref30/UniRef30_2021_03 \
    --bfd_database_path=/programs/local/alphafold-2.3.2/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \
    --uniref90_database_path=/programs/local/alphafold-2.3.2/uniref90/uniref90.fasta \
    --mgnify_database_path=/programs/local/alphafold-2.3.2/mgnify/mgy_clusters_2022_05.fa \
    --template_mmcif_dir=/programs/local/alphafold-2.3.2/pdb_mmcif/mmcif_files \
    --uniprot_database_path=/programs/local/alphafold-2.3.2/uniprot/uniprot.fasta \
    --pdb_seqres_database_path=/programs/local/alphafold-2.3.2/pdb_seqres/pdb_seqres.txt \
    --obsolete_pdbs_path=/programs/local/alphafold-2.3.2/pdb_mmcif/obsolete.dat \
    --use_gpu_relax=True \
    --model_preset=multimer