From 60b5d2d39b6997beb39952e7a0a6af79657dde0d Mon Sep 17 00:00:00 2001
From: David Sehnal <dsehnal@users.noreply.github.com>
Date: Wed, 3 May 2023 15:37:24 +0200
Subject: [PATCH] fix labels & optimize getData (#811)
---
.../sb-ncbr/partial-charges/labels.ts | 3 +-
.../sb-ncbr/partial-charges/property.ts | 86 +++++++++++--------
2 files changed, 53 insertions(+), 36 deletions(-)
diff --git a/src/extensions/sb-ncbr/partial-charges/labels.ts b/src/extensions/sb-ncbr/partial-charges/labels.ts
index 23c8fd742..d91a095e4 100644
--- a/src/extensions/sb-ncbr/partial-charges/labels.ts
+++ b/src/extensions/sb-ncbr/partial-charges/labels.ts
@@ -1,6 +1,6 @@
import { StructureElement, StructureProperties } from '../../../mol-model/structure';
import { LociLabel } from '../../../mol-plugin-state/manager/loci-label';
-import { SbNcbrPartialChargesPropertyProvider } from './property';
+import { SbNcbrPartialChargesPropertyProvider, hasPartialChargesCategories } from './property';
import { Loci } from '../../../mol-model/loci';
import { PluginContext } from '../../../mol-plugin/context';
import { LociLabelProvider } from '../../../mol-plugin-state/manager/loci-label';
@@ -11,6 +11,7 @@ export function SbNcbrPartialChargesLociLabelProvider(ctx: PluginContext): LociL
if (!StructureElement.Loci.is(loci)) return;
const model = loci.structure.model;
+ if (!hasPartialChargesCategories(model)) return;
const data = SbNcbrPartialChargesPropertyProvider.get(model).value;
if (!data) return;
diff --git a/src/extensions/sb-ncbr/partial-charges/property.ts b/src/extensions/sb-ncbr/partial-charges/property.ts
index b4cecba86..7cb37f64c 100644
--- a/src/extensions/sb-ncbr/partial-charges/property.ts
+++ b/src/extensions/sb-ncbr/partial-charges/property.ts
@@ -15,44 +15,60 @@ export interface SBNcbrPartialChargeData {
maxAbsoluteAtomCharges: IdToCharge;
maxAbsoluteResidueCharges: IdToCharge;
maxAbsoluteAtomChargeAll: number;
+ params: PartialChargesPropertyParams;
}
const PartialChargesPropertyParams = {
typeId: PD.Select<number>(0, [[0, '0']]),
};
type PartialChargesPropertyParams = typeof PartialChargesPropertyParams;
-const defaultPartialChargesPropertyParams = PD.clone(PartialChargesPropertyParams);
+const DefaultPartialChargesPropertyParams = PD.clone(PartialChargesPropertyParams);
function getParams(model: Model) {
- const typeIdToMethod = getTypeIdToMethod(model);
- const options = Array.from(typeIdToMethod.entries()).map(
- ([typeId, method]) => [typeId, method] as [number, string]
- );
- return {
- typeId: PD.Select<number>(1, options),
- };
+ return getData(model).value?.params ?? DefaultPartialChargesPropertyParams;
}
-async function getData(model: Model): Promise<CustomProperty.Data<SBNcbrPartialChargeData | undefined>> {
- if (!SbNcbrPartialChargesPropertyProvider.isApplicable(model)) return { value: undefined };
-
- const typeIdToMethod = getTypeIdToMethod(model);
- const typeIdToAtomIdToCharge = getTypeIdToAtomIdToCharge(model);
- const typeIdToResidueToCharge = getTypeIdToResidueIdToCharge(model, typeIdToAtomIdToCharge);
- const maxAbsoluteAtomCharges = getMaxAbsoluteCharges(typeIdToAtomIdToCharge);
- const maxAbsoluteResidueCharges = getMaxAbsoluteCharges(typeIdToResidueToCharge);
- const maxAbsoluteAtomChargeAll = getMaxAbsoluteAtomChargeAll(maxAbsoluteAtomCharges, maxAbsoluteResidueCharges);
-
- return {
- value: {
- typeIdToMethod,
- typeIdToAtomIdToCharge,
- typeIdToResidueToCharge,
- maxAbsoluteAtomCharges,
- maxAbsoluteResidueCharges,
- maxAbsoluteAtomChargeAll,
- },
- };
+const PropertyKey = 'sb-ncbr-partial-charges-property-data';
+
+function getData(model: Model): CustomProperty.Data<SBNcbrPartialChargeData | undefined> {
+ if (PropertyKey in model._staticPropertyData) {
+ return model._staticPropertyData[PropertyKey];
+ }
+
+ let data: CustomProperty.Data<SBNcbrPartialChargeData | undefined>;
+
+ if (!SbNcbrPartialChargesPropertyProvider.isApplicable(model)) {
+ data = { value: undefined };
+ } else {
+ const typeIdToMethod = getTypeIdToMethod(model);
+ const typeIdToAtomIdToCharge = getTypeIdToAtomIdToCharge(model);
+ const typeIdToResidueToCharge = getTypeIdToResidueIdToCharge(model, typeIdToAtomIdToCharge);
+ const maxAbsoluteAtomCharges = getMaxAbsoluteCharges(typeIdToAtomIdToCharge);
+ const maxAbsoluteResidueCharges = getMaxAbsoluteCharges(typeIdToResidueToCharge);
+ const maxAbsoluteAtomChargeAll = getMaxAbsoluteAtomChargeAll(maxAbsoluteAtomCharges, maxAbsoluteResidueCharges);
+
+ const options = Array.from(typeIdToMethod.entries()).map(
+ ([typeId, method]) => [typeId, method] as [number, string]
+ );
+ const params = {
+ typeId: PD.Select<number>(1, options),
+ };
+
+ data = {
+ value: {
+ typeIdToMethod,
+ typeIdToAtomIdToCharge,
+ typeIdToResidueToCharge,
+ maxAbsoluteAtomCharges,
+ maxAbsoluteResidueCharges,
+ maxAbsoluteAtomChargeAll,
+ params,
+ },
+ };
+ }
+
+ model._staticPropertyData[PropertyKey] = data;
+ return data;
}
function getTypeIdToMethod(model: Model) {
@@ -164,11 +180,11 @@ function getMaxAbsoluteAtomChargeAll(
export function hasPartialChargesCategories(model: Model): boolean {
if (!model || !MmcifFormat.is(model.sourceData)) return false;
- const names = model.sourceData.data.frame.categoryNames;
+ const { categories } = model.sourceData.data.frame;
return (
- names.includes('atom_site') &&
- names.includes('sb_ncbr_partial_atomic_charges') &&
- names.includes('sb_ncbr_partial_atomic_charges_meta')
+ 'atom_site' in categories &&
+ 'sb_ncbr_partial_atomic_charges' in categories &&
+ 'sb_ncbr_partial_atomic_charges_meta' in categories
);
}
@@ -178,11 +194,11 @@ SBNcbrPartialChargeData | undefined
> = CustomModelProperty.createProvider({
label: 'SB NCBR Partial Charges Property Provider',
descriptor: CustomPropertyDescriptor({
- name: 'sb-ncbr-property-provider',
+ name: 'sb-ncbr-partial-charges-property-provider',
}),
type: 'static',
- defaultParams: defaultPartialChargesPropertyParams,
+ defaultParams: DefaultPartialChargesPropertyParams,
getParams: (data: Model) => getParams(data),
isApplicable: (model: Model) => hasPartialChargesCategories(model),
- obtain: (_ctx: CustomProperty.Context, model: Model) => getData(model),
+ obtain: (_ctx: CustomProperty.Context, model: Model) => Promise.resolve(getData(model)),
});
--
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