From 9de16699adaf241a678af5e287f918e9079bf1fd Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Thu, 11 Oct 2018 15:10:32 +0200
Subject: [PATCH] mol-model: mmCIF export omit symmetry/asm related categories
for "generated" structures
---
src/mol-model/structure/export/categories/utils.ts | 5 +++--
src/mol-model/structure/export/mmcif.ts | 14 +++++++++-----
2 files changed, 12 insertions(+), 7 deletions(-)
diff --git a/src/mol-model/structure/export/categories/utils.ts b/src/mol-model/structure/export/categories/utils.ts
index d33f72fac..d0a63367f 100644
--- a/src/mol-model/structure/export/categories/utils.ts
+++ b/src/mol-model/structure/export/categories/utils.ts
@@ -43,13 +43,14 @@ export function getUniqueEntityIndicesFromStructures(structures: Structure[]): R
return ret.array;
}
-export function copy_mmCif_category(name: keyof mmCIF_Schema, condition?: (model: Model) => boolean): CifWriter.Category<CifExportContext> {
+export function copy_mmCif_category(name: keyof mmCIF_Schema, condition?: (structure: Structure) => boolean): CifWriter.Category<CifExportContext> {
return {
name,
instance({ structures }) {
+ if (condition && !condition(structures[0])) return CifWriter.Category.Empty;
+
const model = structures[0].model;
if (model.sourceData.kind !== 'mmCIF') return CifWriter.Category.Empty;
- if (condition && !condition(model)) return CifWriter.Category.Empty;
const table = model.sourceData.data[name];
if (!table || !table._rowCount) return CifWriter.Category.Empty;
diff --git a/src/mol-model/structure/export/mmcif.ts b/src/mol-model/structure/export/mmcif.ts
index 5ed7dd4a4..e0c189ab4 100644
--- a/src/mol-model/structure/export/mmcif.ts
+++ b/src/mol-model/structure/export/mmcif.ts
@@ -43,6 +43,10 @@ const _entity: CifCategory<CifExportContext> = {
}
}
+function isWithoutSymmetry(structure: Structure) {
+ return structure.units.every(u => u.conformation.operator.isIdentity)
+}
+
const Categories = [
// Basics
copy_mmCif_category('entry'),
@@ -50,13 +54,13 @@ const Categories = [
_entity,
// Symmetry
- copy_mmCif_category('cell'),
- copy_mmCif_category('symmetry'),
+ copy_mmCif_category('cell', isWithoutSymmetry),
+ copy_mmCif_category('symmetry', isWithoutSymmetry),
// Assemblies
- copy_mmCif_category('pdbx_struct_assembly'),
- copy_mmCif_category('pdbx_struct_assembly_gen'),
- copy_mmCif_category('pdbx_struct_oper_list'),
+ copy_mmCif_category('pdbx_struct_assembly', isWithoutSymmetry),
+ copy_mmCif_category('pdbx_struct_assembly_gen', isWithoutSymmetry),
+ copy_mmCif_category('pdbx_struct_oper_list', isWithoutSymmetry),
// Secondary structure
_struct_conf,
--
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