relax strucmotif distance requirement

CHANGELOG.md

@@ -2,6 +2,10 @@
 
 [Semantic Versioning](https://semver.org/)
 
+## [2.7.3] - 2023-08-14
+### Added
+- Relaxed strucmotif distance requirement from 15 to 20 A
+
 ## [2.7.2] - 2023-07-25
 ### Bug fixes
 - Fix detection of CCD files

package-lock.json

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@@ -7477,27 +7469,27 @@
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@@ -8960,27 +8952,27 @@
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+            "resolved": "https://registry.npmjs.org/eslint/-/eslint-8.47.0.tgz",
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-                "@eslint-community/regexpp": "^4.4.0",
-                "@eslint/eslintrc": "^2.1.0",
-                "@eslint/js": "8.44.0",
+                "@eslint-community/regexpp": "^4.6.1",
+                "@eslint/eslintrc": "^2.1.2",
+                "@eslint/js": "^8.47.0",
                 "@humanwhocodes/config-array": "^0.11.10",
                 "@humanwhocodes/module-importer": "^1.0.1",
                 "@nodelib/fs.walk": "^1.2.8",
-                "ajv": "^6.10.0",
+                "ajv": "^6.12.4",
                 "chalk": "^4.0.0",
                 "cross-spawn": "^7.0.2",
                 "debug": "^4.3.2",
                 "doctrine": "^3.0.0",
                 "escape-string-regexp": "^4.0.0",
-                "eslint-scope": "^7.2.0",
-                "eslint-visitor-keys": "^3.4.1",
-                "espree": "^9.6.0",
+                "eslint-scope": "^7.2.2",
+                "eslint-visitor-keys": "^3.4.3",
+                "espree": "^9.6.1",
                 "esquery": "^1.4.2",
                 "esutils": "^2.0.2",
                 "fast-deep-equal": "^3.1.3",
@@ -9005,9 +8997,9 @@
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-                    "resolved": "https://registry.npmjs.org/eslint-scope/-/eslint-scope-7.2.1.tgz",
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+                    "version": "7.2.2",
+                    "resolved": "https://registry.npmjs.org/eslint-scope/-/eslint-scope-7.2.2.tgz",
+                    "integrity": "sha512-dOt21O7lTMhDM+X9mB4GX+DZrZtCUJPL/wlcTqxyrx5IvO0IYtILdtrQGQp+8n5S0gwSVmOf9NQrjMOgfQZlIg==",
                     "dev": true,
                     "requires": {
                         "esrecurse": "^4.3.0",
@@ -9070,9 +9062,9 @@
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         "eslint-visitor-keys": {
-            "version": "3.4.1",
-            "resolved": "https://registry.npmjs.org/eslint-visitor-keys/-/eslint-visitor-keys-3.4.1.tgz",
-            "integrity": "sha512-pZnmmLwYzf+kWaM/Qgrvpen51upAktaaiI01nsJD/Yr3lMOdNtq0cxkrrg16w64VtisN6okbs7Q8AfGqj4c9fA==",
+            "version": "3.4.3",
+            "resolved": "https://registry.npmjs.org/eslint-visitor-keys/-/eslint-visitor-keys-3.4.3.tgz",
+            "integrity": "sha512-wpc+LXeiyiisxPlEkUzU6svyS1frIO3Mgxj1fdy7Pm8Ygzguax2N3Fa/D/ag1WqbOprdI+uY6wMUl8/a2G+iag==",
             "dev": true
         },
         "espree": {
@@ -9593,9 +9585,9 @@
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         "globals": {
-            "version": "13.20.0",
-            "resolved": "https://registry.npmjs.org/globals/-/globals-13.20.0.tgz",
-            "integrity": "sha512-Qg5QtVkCy/kv3FUSlu4ukeZDVf9ee0iXLAUYX13gbR17bnejFTzr4iS9bY7kwCf1NztRNm1t91fjOiyx4CSwPQ==",
+            "version": "13.21.0",
+            "resolved": "https://registry.npmjs.org/globals/-/globals-13.21.0.tgz",
+            "integrity": "sha512-ybyme3s4yy/t/3s35bewwXKOf7cvzfreG2lH0lZl0JB7I4GxRP2ghxOK/Nb9EkRXdbBXZLfq/p/0W2JUONB/Gg==",
             "dev": true,
             "requires": {
                 "type-fest": "^0.20.2"
@@ -10540,9 +10532,9 @@
             "optional": true
         },
         "molstar": {
-            "version": "3.38.2",
-            "resolved": "https://registry.npmjs.org/molstar/-/molstar-3.38.2.tgz",
-            "integrity": "sha512-CtyzI/y9mKoHHRqCZcIK9/avMovWL/b8gtzWnXoSgwcCGxJGE01CXcI7HPY0YTetZNMxkHbFpd7wFiSWXanhNw==",
+            "version": "3.38.3",
+            "resolved": "https://registry.npmjs.org/molstar/-/molstar-3.38.3.tgz",
+            "integrity": "sha512-O6ET+a/Cbq3xiHZ3vE1toUgbAz5/IJGNMVD0HbevKAStMsZ1pZZOiLQeIb7tD7eFvrtjJsMRSzTkLgLa3OvYMg==",
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                 "@types/argparse": "^2.0.10",
                 "@types/benchmark": "^2.1.2",
@@ -10645,12 +10637,6 @@
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             "dev": true
         },
-        "natural-compare-lite": {
-            "version": "1.4.0",
-            "resolved": "https://registry.npmjs.org/natural-compare-lite/-/natural-compare-lite-1.4.0.tgz",
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-            "dev": true
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         "negotiator": {
             "version": "0.6.3",
             "resolved": "https://registry.npmjs.org/negotiator/-/negotiator-0.6.3.tgz",
@@ -11384,9 +11370,9 @@
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         },
         "sass": {
-            "version": "1.64.1",
-            "resolved": "https://registry.npmjs.org/sass/-/sass-1.64.1.tgz",
-            "integrity": "sha512-16rRACSOFEE8VN7SCgBu1MpYCyN7urj9At898tyzdXFhC+a+yOX5dXwAR7L8/IdPJ1NB8OYoXmD55DM30B2kEQ==",
+            "version": "1.65.1",
+            "resolved": "https://registry.npmjs.org/sass/-/sass-1.65.1.tgz",
+            "integrity": "sha512-9DINwtHmA41SEd36eVPQ9BJKpn7eKDQmUHmpI0y5Zv2Rcorrh0zS+cFrt050hdNbmmCNKTW3hV5mWfuegNRsEA==",
             "dev": true,
             "requires": {
                 "chokidar": ">=3.0.0 <4.0.0",

package.json

@@ -37,21 +37,21 @@
     "author": "RCSB PDB and Mol* Contributors",
     "license": "MIT",
     "devDependencies": {
-        "@typescript-eslint/eslint-plugin": "^6.2.0",
-        "@typescript-eslint/parser": "^6.2.0",
+        "@typescript-eslint/eslint-plugin": "^6.4.0",
+        "@typescript-eslint/parser": "^6.4.0",
         "buffer": "^6.0.3",
         "concurrently": "^8.2.0",
         "cpx2": "^5.0.0",
         "crypto-browserify": "^3.12.0",
         "css-loader": "^6.8.1",
-        "eslint": "^8.45.0",
+        "eslint": "^8.47.0",
         "extra-watch-webpack-plugin": "^1.0.3",
         "file-loader": "^6.2.0",
         "fs-extra": "^11.1.1",
         "mini-css-extract-plugin": "^2.7.6",
         "path-browserify": "^1.0.1",
         "raw-loader": "^4.0.2",
-        "sass": "^1.64.1",
+        "sass": "^1.65.1",
         "sass-loader": "^13.3.2",
         "stream-browserify": "^3.0.0",
         "style-loader": "^3.3.3",
@@ -60,9 +60,9 @@
         "webpack-cli": "^5.1.4"
     },
     "dependencies": {
-        "@types/react": "^18.2.16",
+        "@types/react": "^18.2.20",
         "@types/react-dom": "^18.2.7",
-        "molstar": "^3.38.2",
+        "molstar": "^3.38.3",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "rxjs": "^7.8.1",

src/viewer/ui/strucmotif/validation.ts

@@ -15,7 +15,7 @@ import { StrucmotifCtx } from './helpers';
 export const MIN_MOTIF_SIZE = 2;
 export const MAX_MOTIF_SIZE = 10;
 export const MAX_EXCHANGES = 4;
-const MAX_MOTIF_EXTENT = 15;
+const MAX_MOTIF_EXTENT = 20;
 const MAX_MOTIF_EXTENT_SQUARED = MAX_MOTIF_EXTENT * MAX_MOTIF_EXTENT;
 
 export function determineBackboneAtom(structure: Structure, location: StructureElement.Location, element: { unit: Unit; indices: OrderedSet<UnitIndex> }) {
@@ -65,7 +65,7 @@ export function validate(ctx: StrucmotifCtx) {
 
 function validateAtomDistances(ctx: StrucmotifCtx) {
     const { coordinates } = ctx;
-    // warn if >15 A
+    // warn if >20 A
     const a = Vec3();
     const b = Vec3();