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https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
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125 lines
4.2 KiB
Bash
Executable file
125 lines
4.2 KiB
Bash
Executable file
#!/bin/bash
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# inputs
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in_fasta="$1"
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out_dir="$2"
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# resources
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CPU="$3"
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MEM="$4"
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# template database
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DB_TEMPL="$5"
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# current script directory (i.e., pipe directory)
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SCRIPT=`realpath -s $0`
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export PIPE_DIR=`dirname $SCRIPT`
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# sequence databases
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DB_UR30="$PIPE_DIR/UniRef30_2020_06/UniRef30_2020_06"
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DB_BFD="$PIPE_DIR/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt"
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# Running signalP 6.0
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mkdir -p $out_dir/signalp
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tmp_dir="$out_dir/signalp"
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signalp6 --fastafile $in_fasta --organism other --output_dir $tmp_dir --format none --mode slow
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trim_fasta="$tmp_dir/processed_entries.fasta"
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if [ ! -s $trim_fasta ] # empty file -- no signal P
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then
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trim_fasta="$in_fasta"
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fi
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# setup hhblits command
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export HHLIB=/software/hhsuite/build/bin/
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export PATH=$HHLIB:$PATH
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HHBLITS_UR30="hhblits -o /dev/null -mact 0.35 -maxfilt 100000000 -neffmax 20 -cov 25 -cpu $CPU -nodiff -realign_max 100000000 -maxseq 1000000 -maxmem $MEM -n 4 -d $DB_UR30"
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HHBLITS_BFD="hhblits -o /dev/null -mact 0.35 -maxfilt 100000000 -neffmax 20 -cov 25 -cpu $CPU -nodiff -realign_max 100000000 -maxseq 1000000 -maxmem $MEM -n 4 -d $DB_BFD"
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mkdir -p $out_dir/hhblits
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tmp_dir="$out_dir/hhblits"
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out_prefix="$out_dir/t000_"
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# perform iterative searches against UniRef30
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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prev_a3m="$trim_fasta"
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for e in 1e-10 1e-6 1e-3
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do
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echo "Running HHblits against UniRef30 with E-value cutoff $e"
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if [ ! -s $tmp_dir/t000_.$e.a3m ]
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then
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$HHBLITS_UR30 -i $prev_a3m -oa3m $tmp_dir/t000_.$e.a3m -e $e -v 0
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fi
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hhfilter -maxseq 100000 -id 90 -cov 75 -i $tmp_dir/t000_.$e.a3m -o $tmp_dir/t000_.$e.id90cov75.a3m
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hhfilter -maxseq 100000 -id 90 -cov 50 -i $tmp_dir/t000_.$e.a3m -o $tmp_dir/t000_.$e.id90cov50.a3m
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prev_a3m="$tmp_dir/t000_.$e.id90cov50.a3m"
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n75=`grep -c "^>" $tmp_dir/t000_.$e.id90cov75.a3m`
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n50=`grep -c "^>" $tmp_dir/t000_.$e.id90cov50.a3m`
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if ((n75>2000))
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then
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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cp $tmp_dir/t000_.$e.id90cov75.a3m ${out_prefix}.msa0.a3m
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break
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fi
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elif ((n50>4000))
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then
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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cp $tmp_dir/t000_.$e.id90cov50.a3m ${out_prefix}.msa0.a3m
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break
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fi
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else
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continue
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fi
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done
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# perform iterative searches against BFD if it failes to get enough sequences
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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e=1e-3
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echo "Running HHblits against BFD with E-value cutoff $e"
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if [ ! -s $tmp_dir/t000_.$e.bfd.a3m ]
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then
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$HHBLITS_BFD -i $prev_a3m -oa3m $tmp_dir/t000_.$e.bfd.a3m -e $e -v 0
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fi
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hhfilter -maxseq 100000 -id 90 -cov 75 -i $tmp_dir/t000_.$e.bfd.a3m -o $tmp_dir/t000_.$e.bfd.id90cov75.a3m
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hhfilter -maxseq 100000 -id 90 -cov 50 -i $tmp_dir/t000_.$e.bfd.a3m -o $tmp_dir/t000_.$e.bfd.id90cov50.a3m
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prev_a3m="$tmp_dir/t000_.$e.bfd.id90cov50.a3m"
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n75=`grep -c "^>" $tmp_dir/t000_.$e.bfd.id90cov75.a3m`
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n50=`grep -c "^>" $tmp_dir/t000_.$e.bfd.id90cov50.a3m`
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if ((n75>2000))
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then
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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cp $tmp_dir/t000_.$e.bfd.id90cov75.a3m ${out_prefix}.msa0.a3m
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fi
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elif ((n50>4000))
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then
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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cp $tmp_dir/t000_.$e.bfd.id90cov50.a3m ${out_prefix}.msa0.a3m
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fi
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fi
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fi
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if [ ! -s ${out_prefix}.msa0.a3m ]
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then
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cp $prev_a3m ${out_prefix}.msa0.a3m
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fi
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fi
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echo "Running PSIPRED"
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mkdir -p $out_dir/log
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$PIPE_DIR/input_prep/make_ss.sh $out_dir/t000_.msa0.a3m $out_dir/t000_.ss2 > $out_dir/log/make_ss.stdout 2> $out_dir/log/make_ss.stderr
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if [ ! -s $out_dir/t000_.hhr ]
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then
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echo "Running hhsearch"
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HH="hhsearch -b 50 -B 500 -z 50 -Z 500 -mact 0.05 -cpu $CPU -maxmem $MEM -aliw 100000 -e 100 -p 5.0 -d $DB_TEMPL"
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cat $out_dir/t000_.ss2 $out_dir/t000_.msa0.a3m > $out_dir/t000_.msa0.ss2.a3m
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$HH -i $out_dir/t000_.msa0.ss2.a3m -o $out_dir/t000_.hhr -atab $out_dir/t000_.atab -v 0
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fi
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