Created
September 17, 2011 13:20
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Code for SQLAlchemy mailing list post https://groups.google.com/d/msg/sqlalchemy/-/2pEAnubaBukJ
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sift = (func.sum(cast(subquery.c.credo_contacts_is_covalent, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_vdw_clash, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_vdw, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_proximal, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_hbond, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_weak_hbond, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_xbond, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_ionic, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_metal_complex, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_aromatic, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_hydrophobic, INTEGER)), | |
func.sum(cast(subquery.c.credo_contacts_is_carbonyl, INTEGER))) | |
query = session.query(Residue, *sift) |
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SELECT sq.residue_id, | |
sum(sq.is_covalent::int) as is_covalent, | |
sum(sq.is_vdw_clash::int) as is_vdw_clash, | |
sum(sq.is_vdw::int) as is_vdw, | |
sum(sq.is_proximal::int) as is_proximal, | |
sum(sq.is_hbond::int) as is_hbond, | |
sum(sq.is_weak_hbond::int) as is_weak_hbond, | |
sum(sq.is_xbond::int) as is_xbond, | |
sum(sq.is_ionic::int) as is_ionic, | |
sum(sq.is_metal_complex::int) as is_metal_complex, | |
sum(sq.is_aromatic::int) as is_aromatic, | |
sum(sq.is_hydrophobic::int) as is_hydrophobic, | |
sum(sq.is_carbonyl::int) as is_carbonyl | |
FROM ( | |
SELECT r.*, cs.* | |
FROM credo.contacts cs | |
JOIN credo.atoms a ON a.atom_id = cs.atom_bgn_id | |
JOIN credo.residues r ON r.residue_id = a.residue_id | |
WHERE cs.is_same_entity = false | |
AND cs.is_secondary = false | |
AND r.entity_type_bm > 2 | |
AND r.chain_id = :chain_id | |
AND cs.structural_interaction_type = :structural_interaction_type | |
UNION | |
SELECT r.*, cs.* | |
FROM credo.contacts cs | |
JOIN credo.atoms a ON a.atom_id = cs.atom_end_id | |
JOIN credo.residues r ON r.residue_id = a.residue_id | |
WHERE cs.is_same_entity = false | |
AND cs.is_secondary = false | |
AND r.entity_type_bm > 2 | |
AND r.chain_id = :chain_id | |
AND cs.structural_interaction_type = :structural_interaction_type | |
) sq | |
GROUP BY sq.residue_id | |
ORDER BY sq.residue_id |
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