From 329e73c35ef61940035d4f2f6137095dd0020919 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Sat, 11 Aug 2018 18:15:12 +0200
Subject: [PATCH] CIF exporter valueKind for atom_site.label_seq_id
---
.../structure/export/categories/atom_site.ts | 12 +++++++++---
.../structure/model/properties/atomic/hierarchy.ts | 2 +-
2 files changed, 10 insertions(+), 4 deletions(-)
diff --git a/src/mol-model/structure/export/categories/atom_site.ts b/src/mol-model/structure/export/categories/atom_site.ts
index b7ac6bd28..661e00dbd 100644
--- a/src/mol-model/structure/export/categories/atom_site.ts
+++ b/src/mol-model/structure/export/categories/atom_site.ts
@@ -12,15 +12,21 @@ import CifField = CifWriter.Field
import CifCategory = CifWriter.Category
import E = CifWriter.Encodings
-const atom_site_fields: CifField<StructureElement>[] = [
+const atom_site_fields: CifField<StructureElement, Structure>[] = [
CifField.str('group_PDB', P.residue.group_PDB),
CifField.index('id'),
CifField.str('type_symbol', P.atom.type_symbol as any),
CifField.str('label_atom_id', P.atom.label_atom_id),
- CifField.str('label_alt_id', P.atom.label_alt_id),
CifField.str('label_comp_id', P.residue.label_comp_id),
- CifField.int('label_seq_id', P.residue.label_seq_id, { encoder: E.deltaRLE }),
+ CifField.int('label_seq_id', P.residue.label_seq_id, {
+ encoder: E.deltaRLE,
+ valueKind: (k, d) => {
+ const m = k.unit.model;
+ return m.atomicHierarchy.residues.label_seq_id.valueKind(m.atomicHierarchy.residueAtomSegments.index[k.element]);
+ }
+ }),
+ CifField.str('label_alt_id', P.atom.label_alt_id),
CifField.str('pdbx_PDB_ins_code', P.residue.pdbx_PDB_ins_code),
CifField.str('label_asym_id', P.chain.label_asym_id),
diff --git a/src/mol-model/structure/model/properties/atomic/hierarchy.ts b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
index d4db8be33..6cd0d6bf5 100644
--- a/src/mol-model/structure/model/properties/atomic/hierarchy.ts
+++ b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
@@ -29,7 +29,7 @@ export const ResiduesSchema = {
auth_comp_id: mmCIF.atom_site.auth_comp_id,
label_seq_id: mmCIF.atom_site.label_seq_id,
auth_seq_id: mmCIF.atom_site.auth_seq_id,
- pdbx_PDB_ins_code: mmCIF.atom_site.pdbx_PDB_ins_code
+ pdbx_PDB_ins_code: mmCIF.atom_site.pdbx_PDB_ins_code,
};
export type ResiduesSchema = typeof ResiduesSchema
export interface Residues extends Table<ResiduesSchema> { }
--
GitLab