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feat: added acpype dynamic, dynamic cancellation
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Ivo
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Apr 17, 2023
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,218 @@ | ||
| import { SubmitHandler, useForm } from "react-hook-form"; | ||
| import { zodResolver } from "@hookform/resolvers/zod"; | ||
| import { CloudCog, Download } from "lucide-react"; | ||
| import { GetServerSideProps } from "next"; | ||
| import { useRouter } from "next/router"; | ||
| import { useTranslation } from "next-i18next"; | ||
| import { serverSideTranslations } from "next-i18next/serverSideTranslations"; | ||
|
|
||
| import { Button } from "@app/components/Button"; | ||
| import { Input } from "@app/components/Input"; | ||
| import { PageLayout } from "@app/components/Layout/Page"; | ||
| import { Select } from "@app/components/Select"; | ||
| import { Switch } from "@app/components/Switch"; | ||
| import { api } from "@app/lib/api"; | ||
| import { getRunningDynamic } from "@app/queries/useRunningDynamic"; | ||
| import { | ||
| ACPYPEFormSchema, | ||
| ACPYPEFormSchemaType | ||
| } from "@app/schemas/pages/dynamic/acpype.zod"; | ||
| import { boxTypes } from "@app/utils/box-types"; | ||
| import { acpypeForceFields } from "@app/utils/force-fields"; | ||
| import { waterModels } from "@app/utils/water-models"; | ||
|
|
||
| export default function ACPYPEDynamic() { | ||
| const { | ||
| formState: { errors }, | ||
| handleSubmit, | ||
| register, | ||
| setValue, | ||
| watch | ||
| } = useForm<ACPYPEFormSchemaType>({ | ||
| resolver: zodResolver(ACPYPEFormSchema), | ||
| defaultValues: { | ||
| neutralize: true, | ||
| ignore: true, | ||
| double: false | ||
| } | ||
| }); | ||
| const router = useRouter(); | ||
| const { t } = useTranslation(["features"]); | ||
|
|
||
| const handleSubmitDynamic: SubmitHandler<ACPYPEFormSchemaType> = async ( | ||
| data | ||
| ) => { | ||
| const formData = new FormData(); | ||
|
|
||
| formData.append("file_pdb", data.protein[0]); | ||
| formData.append("file_itp", data.ligandItp[0]); | ||
| formData.append("file_gro", data.ligandGro[0]); | ||
| formData.append("force_field", data.forceField); | ||
| formData.append("water_model", data.waterModel); | ||
| formData.append("box_type", data.boxType); | ||
| formData.append("box_distance", data.boxDistance); | ||
| formData.append("bootstrap", data.bootstrap ? "True" : "False"); | ||
| formData.append("neutralize", data.neutralize ? "True" : "False"); | ||
| formData.append("double", data.double ? "True" : "False"); | ||
| formData.append("ignore", data.ignore ? "True" : "False"); | ||
| formData.append("username", "IvoVieira1"); | ||
|
|
||
| await api | ||
| .post("/acpype", formData, { | ||
| headers: { | ||
| "Content-Type": "multipart/form-data" | ||
| } | ||
| }) | ||
| .then(async ({ data }) => { | ||
| if (data.status === "generated") { | ||
| await api | ||
| .post( | ||
| "/run", | ||
| { | ||
| folder: data.folder | ||
| }, | ||
| { | ||
| headers: { | ||
| "Content-Type": "multipart/form-data" | ||
| } | ||
| } | ||
| ) | ||
| .then(() => router.push("/dynamic/running")) | ||
| .catch(() => alert("not running")); | ||
| } | ||
| }) | ||
| .catch(() => alert("Não foi")); | ||
| }; | ||
|
|
||
| return ( | ||
| <PageLayout title={t("features:dynamic.types.acpype")}> | ||
| <form | ||
| className="flex flex-col gap-y-2" | ||
| onSubmit={handleSubmit(handleSubmitDynamic)} | ||
| > | ||
| <Input | ||
| label={t("features:dynamic.forms.file-pdb.title")} | ||
| type="file" | ||
| accept=".pdb" | ||
| error={errors.protein} | ||
| {...register("protein")} | ||
| /> | ||
|
|
||
| <Input | ||
| label={t("features:dynamic.forms.file-itp.title")} | ||
| type="file" | ||
| accept=".itp,.gro" | ||
| error={errors.ligandItp} | ||
| {...register("ligandItp")} | ||
| /> | ||
|
|
||
| <Input | ||
| label={t("features:dynamic.forms.file-gro.title")} | ||
| type="file" | ||
| accept=".pdb,.gro" | ||
| error={errors.ligandGro} | ||
| {...register("ligandGro")} | ||
| /> | ||
|
|
||
| <Select<keyof typeof acpypeForceFields> | ||
| error={errors.forceField} | ||
| label={t("features:dynamic.forms.force-field.title")} | ||
| name="forceField" | ||
| onChange={(newForceField) => setValue("forceField", newForceField)} | ||
| placeholder={t("features:dynamic.forms.force-field.placeholder")} | ||
| selectedValue={watch("forceField")} | ||
| values={acpypeForceFields} | ||
| /> | ||
|
|
||
| <Select<keyof typeof waterModels> | ||
| error={errors.waterModel} | ||
| label={t("features:dynamic.forms.water-model.title")} | ||
| name="waterModel" | ||
| onChange={(newWaterModel) => setValue("waterModel", newWaterModel)} | ||
| placeholder={t("features:dynamic.forms.water-model.placeholder")} | ||
| selectedValue={watch("waterModel")} | ||
| values={waterModels} | ||
| /> | ||
|
|
||
| <Select<keyof typeof boxTypes> | ||
| error={errors.boxType} | ||
| label={t("features:dynamic.forms.box-type.title")} | ||
| name="boxType" | ||
| onChange={(newBoxType) => setValue("boxType", newBoxType)} | ||
| placeholder={t("features:dynamic.forms.box-type.placeholder")} | ||
| selectedValue={watch("boxType")} | ||
| values={boxTypes} | ||
| /> | ||
|
|
||
| <Input | ||
| label={t("features:dynamic.forms.box-distance.title")} | ||
| error={errors.boxDistance} | ||
| type="number" | ||
| {...register("boxDistance")} | ||
| /> | ||
|
|
||
| <label>{t("features:dynamic.options")}</label> | ||
| <div className="flex flex-col gap-y-2"> | ||
| <Switch | ||
| label={t("features:dynamic.forms.neutralize.title")} | ||
| checked={watch("neutralize")} | ||
| onCheckedChange={(bool) => setValue("neutralize", bool)} | ||
| name="neutralize" | ||
| disabled | ||
| /> | ||
|
|
||
| <Switch | ||
| label={t("features:dynamic.forms.ignore.title")} | ||
| checked={watch("ignore")} | ||
| onCheckedChange={(bool) => setValue("ignore", bool)} | ||
| name="ignore" | ||
| disabled | ||
| /> | ||
|
|
||
| <Switch | ||
| label={t("features:dynamic.forms.double.title")} | ||
| checked={watch("double")} | ||
| onCheckedChange={(bool) => setValue("double", bool)} | ||
| name="double" | ||
| disabled | ||
| /> | ||
|
|
||
| <Switch | ||
| label={t("features:dynamic.forms.run.title")} | ||
| checked={watch("bootstrap")} | ||
| onCheckedChange={(bool) => setValue("bootstrap", bool)} | ||
| name="bootstrap" | ||
| /> | ||
| </div> | ||
| <Button | ||
| className="mt-4" | ||
| LeftIcon={watch("bootstrap") === true ? CloudCog : Download} | ||
| type="submit" | ||
| > | ||
| {watch("bootstrap") === true | ||
| ? t("features:dynamic.forms.submit.run") | ||
| : t("features:dynamic.forms.submit.download")} | ||
| </Button> | ||
| </form> | ||
| </PageLayout> | ||
| ); | ||
| } | ||
|
|
||
| export const getServerSideProps: GetServerSideProps = async ({ locale }) => { | ||
| const data = await getRunningDynamic("IvoVieira1"); | ||
|
|
||
| if (data?.status === "running") { | ||
| return { | ||
| redirect: { | ||
| destination: "/dynamic/running" | ||
| }, | ||
| props: {} | ||
| }; | ||
| } | ||
|
|
||
| return { | ||
| props: { | ||
| ...(await serverSideTranslations(locale ?? "en-US", ["features"])) | ||
| } | ||
| }; | ||
| }; |
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