//! A test suite using PubChem to check that SMILES generated by this crate
//! can be used to resolve to actual compounds.

extern crate lazy_static;
extern crate proteinogenic;
extern crate pubchem;

use lazy_static::lazy_static;
use std::sync::Mutex;

use proteinogenic::AminoAcid::*;
use proteinogenic::CrossLink;
use proteinogenic::Cyclization;
use proteinogenic::Protein;

lazy_static! {
    static ref LOCK: Mutex<()> = Mutex::new(());
}

macro_rules! test_peptide {
    ($name:ident, $cid:expr, $seq:expr) => {
        test_peptide!(
            $name,
            $cid,
            $seq,
            cyclization = Cyclization::None,
            cross_links = []
        );
    };

    ($name:ident, $cid:expr, $seq:expr, cross_links = $cross_links:expr) => {
        test_peptide!(
            $name,
            $cid,
            $seq,
            cyclization = Cyclization::None,
            cross_links = $cross_links
        );
    };

    ($name:ident, $cid:expr, $seq:expr, cyclization = $cyclization:expr) => {
        test_peptide!(
            $name,
            $cid,
            $seq,
            cyclization = $cyclization,
            cross_links = []
        );
    };

    ($name:ident, $cid:expr, $seq:expr, cyclization = $cyclization:expr, cross_links = $cross_links:expr) => {
        #[test]
        pub fn $name() {
            // let s = proteinogenic::smiles($seq);
            // let l = LOCK.lock().unwrap();
            // let compound = pubchem::Compound::with_smiles(&s);
            // let cid = compound.cids().expect("PubChem retrieval failed");
            // assert_eq!(cid[0], $cid, "failed to retrieve compound using smiles {:?}", s);
            // drop(l);

            let mut protein = Protein::new($seq);
            protein.cyclization($cyclization);
            for cross_link in $cross_links {
                protein.cross_link(cross_link).unwrap();
            }

            let mut writer = purr::write::Writer::new();
            protein.visit(&mut writer).unwrap();
            let s = writer.write();

            let l = LOCK.lock().unwrap();
            let compound = pubchem::Compound::with_smiles(&s);
            let cid = compound.cids().expect("PubChem retrieval failed");
            drop(l);

            assert_eq!(cid[0], $cid, "got compounds {:?} using smiles {:?}", cid, s);
        }
    };
}

// monopeptides
test_peptide!(test_alanine, 5950, [Ala]);
test_peptide!(test_arginine, 6322, [Arg]);
test_peptide!(test_histidine, 6274, [His]);
test_peptide!(test_lysine, 5962, [Lys]);
test_peptide!(test_aspartate, 5960, [Asp]);
test_peptide!(test_glutamate, 33032, [Glu]);
test_peptide!(test_serine, 5951, [Ser]);
test_peptide!(test_threonine, 6288, [Thr]);
test_peptide!(test_asparagine, 6267, [Asn]);
test_peptide!(test_glutamine, 5961, [Gln]);
test_peptide!(test_glycine, 750, [Gly]);
test_peptide!(test_proline, 145742, [Pro]);
test_peptide!(test_cysteine, 5862, [Cys]);
test_peptide!(test_selenocystein, 6326983, [Sec]);
test_peptide!(test_valine, 6287, [Val]);
test_peptide!(test_isoleucine, 6306, [Ile]);
test_peptide!(test_leucine, 6106, [Leu]);
test_peptide!(test_methionine, 6137, [Met]);
test_peptide!(test_phenylalanine, 6140, [Phe]);
test_peptide!(test_tyrosine, 6057, [Tyr]);
test_peptide!(test_tryptophan, 6305, [Trp]);
test_peptide!(test_pyrrolysine, 5460671, [Pyl]);
test_peptide!(test_dehydroalanine, 123991, [Dha]);
test_peptide!(test_dehydrobutyrine, 6449989, [Dhb]);

// dipeptides
test_peptide!(test_alanylvaline, 96799, [Ala, Val]);
test_peptide!(test_alanylhistidine, 9837455, [Ala, His]);
test_peptide!(test_prolylproline, 11622593, [Pro, Pro]);

// tripeptides
test_peptide!(test_phenylalanylanalylvaline, 145457130, [Phe, Ala, Val]);
test_peptide!(test_threonylcysteinyltryptophan, 145458016, [Thr, Cys, Trp]);

// cyclic oligopeptides
test_peptide!(
    test_kawaguchipeptin_b,
    16143430,
    [Asn, Asn, Trp, Ser, Thr, Pro, Trp, Leu, Asn, Gly, Asp],
    cyclization = Cyclization::HeadToTail
);
test_peptide!(
    test_cyclo_anon1,
    16747615,
    [Asn, Asp, Lys, Gly, Gly, Leu, Met, Lys, Thr],
    cyclization = Cyclization::HeadToTail
);

// disulfide bonds
test_peptide!(
    test_chembl_3104242,
    127028630,
    [Gly, Cys, Cys, Ser, Asp, Pro, Arg, Cys, Ala, Trp, Arg, Cys],
    cross_links = [CrossLink::Cystine(2, 8), CrossLink::Cystine(3, 12)]
);