Todos

.github/workflows/docker.yml

@@ -7,7 +7,6 @@ on:
     tags:
       - v*
   pull_request:
-  # TODO have way to rebuild bartender image when it and its deps have updated
 
 jobs:
   bartender:

.prettierignore

@@ -9,3 +9,4 @@ node_modules
 
 /app/styles/tailwind.css
 /coverage
+/docs/demo

CONTRIBUTING.md

@@ -105,3 +105,17 @@ Then run the app in production mode:
 export $(cat .env |grep -v '#' |xargs)
 npm start
 ```
+
+## Creating a release
+
+If you made changes to the webapp and want to create a new release, follow these steps:
+
+1. Update the version in `package.json`
+2. Goto the [releases page](https://github.com/i-VRESSE/haddock3-webapp/releases)
+3. Copy the first line in the description of the latest release to you clipboard.
+4. Click on the `Draft a new release` button
+5. Paste the line from the clipboard into the `Tag version` field
+6. Set tag and title to same version used in `package.json` with a `v` prefix.
+7. Press `Generate release notes` button
+8. Adjust description if needed
+9. Press `Publish release` button

app/auth.server.ts

@@ -97,7 +97,6 @@ if (
       userAgent: "Haddock3WebApp",
     },
     async ({ profile }) => {
-      // TODO store users display name in database for more personal greeting
       const primaryEmail = profile.emails[0].value;
       const photo = profile.photos[0].value ?? undefined;
       const userId = await oauthregister(primaryEmail, photo);
@@ -181,7 +180,6 @@ if (
       });
       const profile = await profileResponse.json();
       const emails = await this.userEmails(profile.sub);
-      // TODO store Orcid id into database
       return {
         ...profile,
         emails,

app/browse/OutputReport.tsx

@@ -150,7 +150,6 @@ export const OutputReport = ({
             </div>
             <details>
               <summary className="cursor-pointer">Files</summary>
-              {/* TODO should we hide io.json and params.cfg? */}
               <ListFiles files={module.output} jobid={jobid} />
             </details>
           </li>

app/builder/Form.css

@@ -124,7 +124,6 @@ Btn classes are copied from app/components/ui/button.tsx
 
 .workflow-builder-app .array-item-add,
 .workflow-builder-app .object-property-expand {
-  /* TODO full width + center plus sign */
   @apply m-4 !w-auto;
 }
 

app/components/Footer.tsx

@@ -1,5 +1,39 @@
+import { useInPortalMode } from "~/portal";
+
+function PortalFooter() {
+  // Copied from frontend/src/Components/Footer.tsx
+  // TODO add PoweredBy component on certain page
+  const currentYear = new Date().getFullYear();
+  const firstYear = 2008;
+  return (
+    <footer className="bottom-0 left-0 right-0 bg-slate-200 text-white p-2">
+      <div className="text-center text-xs flex-col space-y-1 container mx-auto flex justify-center items-center">
+        <div>
+          <p className=" text-gray-400">
+            {firstYear}-{currentYear} &copy; Computational Structural Biology
+            group (Utrecht University). All rights reserved.
+          </p>
+        </div>
+        <div className="flex items-center">
+          <a href="/conditions" className="text-blue-500 hover:underline">
+            Terms and Conditions
+          </a>
+          <div className="h-4 bg-gray-600 w-px mx-4"></div>
+          <a href="/privacy" className="text-blue-500 hover:underline">
+            Privacy
+          </a>
+        </div>
+      </div>
+    </footer>
+  );
+}
+
 export function Footer() {
-  // TODO in portal mode mimic the footer from the portal
+  const inPortalMode = useInPortalMode();
+  if (inPortalMode) {
+    return <PortalFooter />;
+  }
+
   return (
     <footer className="bg-primary p-1 text-center text-primary-foreground">
       <p className="text-sm">

app/components/Navbar.tsx

@@ -22,7 +22,6 @@ const LoggedInButton = () => {
   return (
     <DropdownMenu>
       <DropdownMenuTrigger asChild>
-        {/* TODO button is not vertically centered */}
         <Button
           variant="outline"
           size="icon"

app/routes/jobs.$id._index.tsx

@@ -5,18 +5,30 @@ import {
   type LoaderFunctionArgs,
   ActionFunctionArgs,
 } from "@remix-run/node";
-import { useLoaderData, useRevalidator } from "@remix-run/react";
+import {
+  Link,
+  useFetcher,
+  useLoaderData,
+  useRevalidator,
+  useSubmit,
+} from "@remix-run/react";
 
 import {
   deleteJob,
   getJobById,
   jobIdFromParams,
   HADDOCK3WEBAPP_REFRESH_RATE_MS,
+  listInputFiles,
 } from "~/models/job.server";
 import { getUser } from "~/auth.server";
 import { JobStatus } from "~/components/JobStatus";
 import { getBartenderTokenByUser } from "~/bartender-client/token.server";
 import DotsLoader from "~/components/ui/DotsLoader";
+import { ListFiles } from "~/browse/ListFiles";
+import { WORKFLOW_CONFIG_FILENAME } from "~/bartender-client/constants";
+import { prefix } from "~/prefix";
+import { DirectoryItem } from "~/bartender-client/types";
+import { Button } from "~/components/ui/button";
 
 export const loader = async ({ params, request }: LoaderFunctionArgs) => {
   const jobId = jobIdFromParams(params);
@@ -30,12 +42,25 @@ export const loader = async ({ params, request }: LoaderFunctionArgs) => {
       return redirect("browse");
     }
   }
+  let inputFiles: DirectoryItem = {
+    path: "",
+    name: "",
+    is_file: false,
+    is_dir: true,
+    children: [],
+  };
+  try {
+    inputFiles = await listInputFiles(jobId, token);
+  } catch (error) {
+    // Do nothing, users can look in log files for more information
+  }
 
   return json({
     job,
     // provide refresh rate from env or default of 5 sec.
     HADDOCK3WEBAPP_REFRESH_RATE_MS,
     lastCheckedOn: new Date().toISOString(),
+    inputFiles,
   });
 };
 
@@ -47,11 +72,15 @@ export const action = async ({ params, request }: ActionFunctionArgs) => {
   const user = await getUser(request);
   const token = await getBartenderTokenByUser(user);
   await deleteJob(jobId, token);
+  if (request.headers.get("referer") === request.url) {
+    return redirect(prefix);
+  }
   return null;
 };
 
 export default function JobPage() {
-  const { job, HADDOCK3WEBAPP_REFRESH_RATE_MS, lastCheckedOn } =
+  const submit = useSubmit();
+  const { job, HADDOCK3WEBAPP_REFRESH_RATE_MS, lastCheckedOn, inputFiles } =
     useLoaderData<typeof loader>();
   const { revalidate } = useRevalidator();
 
@@ -80,10 +109,23 @@ export default function JobPage() {
     };
   }, [HADDOCK3WEBAPP_REFRESH_RATE_MS, revalidate, job.state]);
 
+  const hasWorkflow = inputFiles.children?.some(
+    (file) => file.is_file && file.name === WORKFLOW_CONFIG_FILENAME,
+  );
+
   return (
     <main className="flex gap-16">
       <div>
         <JobStatus job={job} lastStateCheckOn={lastCheckedOn} />
+        {(job.state === "queued" || job.state === "running") && (
+          <Button
+            variant="outline"
+            title="Cancel job"
+            onClick={() => deleteJobConfirm(submit)}
+          >
+            Cancel
+          </Button>
+        )}
         {/* show dots loader indicating we monitor state change */}
         {job.state !== "error" && job.state !== "ok" ? (
           <DotsLoader
@@ -93,8 +135,31 @@ export default function JobPage() {
           />
         ) : null}
       </div>
-      {/* TODO allow to read input files when job is not completed */}
-      {/* TODO allow job to be cancelled, need bartender support first */}
+      {inputFiles.children && inputFiles.children.length > 0 && (
+        <div>
+          <h2 className="text-2xl">Input</h2>
+          <ListFiles files={inputFiles!} jobid={job.id} />
+          <p>
+            <a href={`${prefix}jobs/${job.id}/input.zip`}>
+              &#128230; Download archive
+            </a>
+          </p>
+          {hasWorkflow && job.state === "error" && (
+            <p>
+              <Link to={`${prefix}jobs/${job.id}/edit`}>&#128393; Edit</Link>
+            </p>
+          )}
+        </div>
+      )}
     </main>
   );
 }
+
+type Submit = ReturnType<typeof useFetcher>["submit"];
+
+function deleteJobConfirm(submit: Submit): void {
+  if (window.confirm("Are you sure you want to cancel job?") === false) {
+    return;
+  }
+  submit({}, { method: "delete" });
+}

app/routes/jobs.$id.report.tsx

@@ -20,8 +20,6 @@ import { CaprievalReport } from "~/caprieval/CaprievalReport.client";
 import { JobName } from "~/components/JobName";
 import { buttonVariants } from "~/components/ui/button";
 import { prefix } from "~/prefix";
-// TODO rescore is not used here, so imports should not be from this module
-// move to a separate module called ~/model/modules and ~/models/caprieval
 
 export const loader = async ({ params, request }: LoaderFunctionArgs) => {
   const jobid = jobIdFromParams(params);

app/routes/profile.tsx

@@ -90,15 +90,6 @@ export default function Page() {
             setTheme(t === "" ? null : (t as Theme));
           }}
         >
-          {/* 
-          TODO system is not yet supported by remix-themes, 
-          but issue by author was created on 2 feb 2024.
-
-          <div className="flex items-center space-x-2">
-            <RadioGroupItem value="" id="system" />
-            <Label htmlFor="system">System</Label>
-          </div> 
-          */}
           <div className="flex items-center space-x-2">
             <RadioGroupItem value={Theme.LIGHT} id={Theme.LIGHT} />
             <Label htmlFor={Theme.LIGHT}>Light</Label>

app/routes/scenarios.protein-dna.tsx

@@ -42,7 +42,6 @@ export const loader = async ({ request }: LoaderFunctionArgs) => {
 export const action = uploadaction;
 
 const Schema = object({
-  // TODO check content of pdb files are valid
   protein: instance(File, "Protein structure as PDB file"),
   dna: instance(File, "DNA structure as PDB file"),
   nrSelectedProteinResidues: pipe(

app/routes/scenarios.protein-glycan.tsx

@@ -259,10 +259,6 @@ export default function ProteinProteinScenario() {
                 targetChain="A"
                 preprocessPipeline="delhetatmkeepcoord"
               />
-              {/* TODO treat glycan as glycan, 
-              disable surface calculation (example fails calc),
-              only active as restraints flavour kind,
-              render as ball+stick  */}
               {/* TODO molstar has carbohydrate representation, check if there is equiv in ngl */}
               <GlycanMoleculeSubForm
                 name="glycan"

app/routes/scenarios.protein-protein.tsx

@@ -42,7 +42,6 @@ export const loader = async ({ request }: LoaderFunctionArgs) => {
 export const action = uploadaction;
 
 const Schema = object({
-  // TODO check content of pdb files are valid
   protein1: instance(File, "First protein structure as PDB file"),
   protein2: instance(File, "Second protein structure as PDB file"),
   nrSelectedProtein1Residues: pipe(

app/scenarios/BindingMoleculeSubForm.client.tsx

@@ -5,7 +5,6 @@ import { ResidueHeaderItem } from "@i-vresse/haddock3-ui/toggles/ResidueHeader";
 
 import { ActPassSelection } from "./ActPassSelection";
 import { BIG_MOLECULE } from "./constants";
-import { toggleResidue } from "./toggleResidue";
 import { PreprocessPipeline } from "./restraints";
 import { Label } from "~/components/ui/label";
 import { Spinner } from "~/components/ui/spinner";
@@ -29,6 +28,7 @@ import {
   ResidueCheckbox,
   ResidueNeighbourSelection,
   ResidueSelection,
+  toggleResidue,
   useResidueChangeHandler,
 } from "@i-vresse/haddock3-ui/toggles";
 
@@ -207,7 +207,10 @@ function BindingResiduesSubForm({
     ) {
       return;
     }
-    const newSelection = toggleResidue(resno, "act", actpass);
+    const newSelection = toggleResidue(resno, "act", {
+      act: actpass.active,
+      pass: actpass.passive,
+    });
     handle2DResidueChange(newSelection);
   }
 

app/scenarios/GlycanMoleculeSubForm.client.tsx

@@ -9,6 +9,7 @@ import {
   Residue,
   ResidueCheckbox,
   ResidueSelection,
+  toggleResidue,
   useResidueChangeHandler,
 } from "@i-vresse/haddock3-ui/toggles";
 import { useTheme } from "remix-themes";
@@ -20,7 +21,6 @@ import {
 } from "./AtomStructureSubForm.client";
 import { PreprocessPipeline } from "./restraints";
 import { LabeledRadioGroup } from "./LabeledRadioGroup";
-import { toggleResidue } from "./toggleResidue";
 import { ImportResidues, PickIn3D } from "./ResiduesSelect";
 import { useSafeFile } from "./useSafeFile";
 import { Spinner } from "~/components/ui/spinner";
@@ -86,7 +86,6 @@ export function GlycanResiduesSelect({
                   key={r.resno}
                   resno={r.resno}
                   resname={r.resname}
-                  // TODO render resname as seq is always uninformative 'X'
                   seq={r.seq}
                   highlight={highlight === r.resno}
                   activeChecked={selected.act.includes(r.resno)}
@@ -179,7 +178,10 @@ function ResiduesSubForm({
     if (molecule.targetChain !== chain) {
       return;
     }
-    const newSelection = toggleResidue(resno, picker3D, actpass);
+    const newSelection = toggleResidue(resno, picker3D, {
+      act: actpass.active,
+      pass: actpass.passive,
+    });
     handle2DResidueChange(newSelection);
   }
 

app/scenarios/MacroMoleculeSubForm.client.tsx

@@ -22,14 +22,17 @@ import {
   Molecule,
   ResidueSubFormProps,
 } from "./AtomStructureSubForm.client";
-import { toggleResidue } from "./toggleResidue";
 import { BIG_MOLECULE } from "./constants";
 import { useSurfaceCutoff } from "./useSurfaceCutoff";
 import { computeNeighbours, useNeighbourRadius } from "./useNeighbourRadius";
 import { useSafeFile } from "./useSafeFile";
 import { useTheme } from "remix-themes";
 import { Viewer } from "@i-vresse/haddock3-ui";
-import { ActPass, ResidueSelection } from "@i-vresse/haddock3-ui/toggles";
+import {
+  ActPass,
+  ResidueSelection,
+  toggleResidue,
+} from "@i-vresse/haddock3-ui/toggles";
 
 export function ResiduesSubForm({
   molecule,
@@ -157,7 +160,10 @@ export function ResiduesSubForm({
     ) {
       return;
     }
-    const newSelection = toggleResidue(resno, picker3D, actpass);
+    const newSelection = toggleResidue(resno, picker3D, {
+      act: actpass.active,
+      pass: actpass.passive,
+    });
     handle2DResidueChange(newSelection);
   }