From 30a1ccb540f166e1b2a29ac922f9a1cd1d56f6c6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Michal=20Mal=C3=BD?= <michal.maly@ibt.cas.cz>
Date: Mon, 10 Oct 2022 11:27:23 +0200
Subject: [PATCH] ReDNATCO plugin stage 19
---
src/apps/rednatco/filtering.ts | 89 ++++++++++++++++++++++++++++++++++
1 file changed, 89 insertions(+)
create mode 100644 src/apps/rednatco/filtering.ts
diff --git a/src/apps/rednatco/filtering.ts b/src/apps/rednatco/filtering.ts
new file mode 100644
index 000000000..141e30efa
--- /dev/null
+++ b/src/apps/rednatco/filtering.ts
@@ -0,0 +1,89 @@
+import { Expression } from '../../mol-script/language/expression';
+import { MolScriptBuilder as MSB } from '../../mol-script/language/builder';
+import { formatMolScript } from '../../mol-script/language/expression-formatter';
+
+export namespace Filtering {
+ export type FilterKind = 'empty'|'slices';
+
+ export type EmptyFilter = {
+ kind: 'empty',
+ };
+ export function EmptyFilter(): EmptyFilter {
+ return { kind: 'empty' };
+ }
+
+ export type SlicesFilter = {
+ kind: 'slices',
+ slices: {
+ chain: string;
+ residues?: number[];
+ altIds?: string[];
+ }[];
+ };
+ export function SlicesFilter(slices: SlicesFilter['slices']): SlicesFilter {
+ return { kind: 'slices', slices };
+ }
+
+ export type Filter = EmptyFilter|SlicesFilter;
+
+ function empty() {
+ return MSB.struct.generator.all();
+ }
+
+ function sliceExpr(slice: SlicesFilter['slices'][0]) {
+ let expr = MSB.core.rel.eq([MSB.struct.atomProperty.macromolecular.label_asym_id(), slice.chain]);
+
+ if (slice.residues && slice.residues.length > 0) {
+ let _expr = MSB.core.rel.eq([MSB.struct.atomProperty.macromolecular.label_seq_id(), slice.residues[0]]);
+ for (let idx = 1; idx < slice.residues.length; idx++) {
+ _expr = MSB.core.logic.or([
+ _expr,
+ MSB.core.rel.eq([MSB.struct.atomProperty.macromolecular.label_seq_id(), slice.residues[idx]])
+ ]);
+ }
+ expr = MSB.core.logic.and([expr, _expr]);
+ }
+
+ if (slice.altIds && slice.altIds.length > 0) {
+ let _expr = MSB.core.rel.eq([MSB.struct.atomProperty.macromolecular.label_alt_id(), slice.altIds[0]]);
+ for (let idx = 1; idx < slice.altIds.length; idx++) {
+ _expr = MSB.core.logic.or([
+ _expr,
+ MSB.core.rel.eq([MSB.struct.atomProperty.macromolecular.label_alt_id(), slice.altIds[idx]])
+ ]);
+ }
+
+ expr = MSB.core.logic.and([expr, _expr]);
+ }
+
+ return expr;
+ }
+
+ function slices(slices: SlicesFilter['slices']) {
+ if (slices.length > 0) {
+ let expr = sliceExpr(slices[0]);
+
+ for (let idx = 1; idx < slices.length; idx++) {
+ expr = MSB.core.logic.or([
+ expr,
+ sliceExpr(slices[idx])
+ ]);
+ }
+
+ expr = MSB.struct.generator.atomGroups({ 'atom-test': expr, 'group-by': MSB.struct.atomProperty.macromolecular.label_asym_id() });
+ console.log(formatMolScript(expr));
+
+ return expr;
+ }
+ return MSB.struct.generator.all();
+ }
+
+ export function toExpression(filter: Filter): Expression {
+ switch (filter.kind) {
+ case 'empty':
+ return empty();
+ case 'slices':
+ return slices(filter.slices);
+ }
+ }
+}
--
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