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staticRenderFns = []\n\nexport { render, staticRenderFns }","import {\n Module,\n ActionTree,\n MutationTree,\n GetterTree,\n} from 'vuex';\nimport Axios from 'axios';\nimport JwtDecode from 'jwt-decode';\nimport LoginCommand from '@/use-cases/user-auth/LoginCommand';\nimport SecurityTokenDTO from './SecurityTokenDTO';\nimport SecurityToken from './SecurityToken';\n\nexport interface AuthState {\n status: string;\n token: string | null;\n}\n\nconst TOKEN_KEY = 'jwt';\nconst LOGIN_SUCCESS = 'LOGIN_SUCCESS';\nconst LOGIN_ERROR = 'LOGIN_ERROR';\n\nexport const LOGIN_REQUEST = 'LOGIN_REQUEST';\nexport const LOGOUT = 'LOGOUT';\nexport const LOGIN_INITIALISE = 'LOGIN_INITIALISE';\n\nconst authState: AuthState = {\n status: '',\n token: null,\n};\n\nconst mutations: MutationTree = {\n [LOGIN_REQUEST]: (state) => {\n state.status = 'loading';\n },\n [LOGIN_SUCCESS]: (state, token) => {\n state.status = 'success';\n state.token = token;\n },\n [LOGIN_ERROR]: (state) => {\n state.status = 'error';\n state.token = null;\n },\n [LOGOUT]: (state) => {\n state.status = '';\n state.token = null;\n },\n};\n\nconst actions: ActionTree = {\n [LOGIN_REQUEST]: ({ commit }, command: LoginCommand) => new Promise((resolve, reject) => {\n commit(LOGIN_REQUEST);\n\n Axios.post('users/login', command)\n .then(({ data }) => {\n const { token } = data;\n\n localStorage.setItem(TOKEN_KEY, token);\n Axios.defaults.headers.common.Authorization = `Bearer ${token}`;\n commit(LOGIN_SUCCESS, token);\n\n return resolve();\n })\n .catch((err) => {\n commit(LOGIN_ERROR, err);\n localStorage.removeItem(TOKEN_KEY);\n\n return reject(err);\n });\n }),\n [LOGOUT]: ({ commit }) => new Promise((resolve) => {\n commit(LOGOUT);\n localStorage.removeItem(TOKEN_KEY);\n delete Axios.defaults.headers.common.Authorization;\n\n return resolve();\n }),\n [LOGIN_INITIALISE]: ({ commit }) => new Promise((resolve) => {\n const token = localStorage.getItem(TOKEN_KEY);\n\n if (token) {\n commit(LOGIN_SUCCESS, token);\n Axios.defaults.headers.common.Authorization = `Bearer ${token}`;\n }\n\n return resolve();\n }),\n};\n\nconst getters: GetterTree = {\n isAuthenticated(state) {\n try {\n const token = JwtDecode(state.token as string);\n const isCurrent = token.exp * 1000 > Date.now();\n\n return !!state.token && isCurrent;\n } catch (e) {\n return false;\n }\n },\n userRole(state) {\n try {\n const token = JwtDecode(state.token as string);\n\n return token.role;\n } catch {\n return null;\n }\n },\n userId(state) {\n try {\n const token = JwtDecode(state.token as string);\n\n return token.nameid;\n } catch {\n return null;\n }\n },\n};\n\nconst authModule: Module = {\n state: authState,\n mutations,\n actions,\n getters,\n};\n\nexport default authModule;\n","export const HOME = 'HOME';\nexport const LOGIN = 'LOGIN';\nexport const SIGNUP = 'SIGNUP';\nexport const USERS = 'USERS';\nexport const RED_MAT_CALCULATIONS = 'RED_MAT_CALCULATIONS';\nexport const RED_MAT_CALCULATION_EDIT = 'RED_MAT_CALCULATION_EDIT';\nexport const RED_MAT_CALCULATION_RESULTS = 'RED_MAT_CALCULATION_RESULTS';\n","\n\n\n\n\n/* eslint-disable no-underscore-dangle */\n\nimport Vue from 'vue';\nimport Axios from 'axios';\nimport { LOGOUT } from './use-cases/user-auth/AuthModule';\nimport { LOGIN } from './router/route-names';\n\nexport default Vue.extend({\n name: 'App',\n created() {\n // configure axios\n Axios.defaults.baseURL = '/api';\n Axios.interceptors.response.use(undefined, (err) => {\n // log user out if token has expired\n if (err.response.status === 401 && err.config && !err.config.__isRetryRequest) {\n this.$store.dispatch(LOGOUT);\n this.$router.push({ name: LOGIN });\n }\n throw err;\n });\n },\n});\n","import mod from \"-!../node_modules/cache-loader/dist/cjs.js??ref--14-0!../node_modules/thread-loader/dist/cjs.js!../node_modules/babel-loader/lib/index.js!../node_modules/ts-loader/index.js??ref--14-3!../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../node_modules/cache-loader/dist/cjs.js??ref--0-0!../node_modules/vue-loader/lib/index.js??vue-loader-options!./App.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../node_modules/cache-loader/dist/cjs.js??ref--14-0!../node_modules/thread-loader/dist/cjs.js!../node_modules/babel-loader/lib/index.js!../node_modules/ts-loader/index.js??ref--14-3!../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../node_modules/cache-loader/dist/cjs.js??ref--0-0!../node_modules/vue-loader/lib/index.js??vue-loader-options!./App.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./App.vue?vue&type=template&id=7df34161&\"\nimport script from \"./App.vue?vue&type=script&lang=ts&\"\nexport * from \"./App.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',[_c('v-card',{staticClass:\"elevation-12\"},[_c('v-toolbar',{attrs:{\"color\":\"primary\",\"dark\":\"\",\"flat\":\"\"}},[_c('v-toolbar-title',[_vm._v(\"Login\")])],1),_c('v-card-text',[(_vm.error)?_c('v-alert',{attrs:{\"color\":\"red\"}},[_vm._v(\" \"+_vm._s(_vm.error)+\" \")]):_vm._e(),_c('v-form',[_c('v-text-field',{attrs:{\"label\":\"Email\",\"prepend-icon\":\"mdi-account\",\"type\":\"email\"},model:{value:(_vm.email),callback:function ($$v) {_vm.email=$$v},expression:\"email\"}}),_c('v-text-field',{attrs:{\"label\":\"Password\",\"prepend-icon\":\"mdi-lock\",\"type\":\"password\"},model:{value:(_vm.password),callback:function ($$v) {_vm.password=$$v},expression:\"password\"}})],1)],1),_c('v-card-actions',[_c('v-spacer'),_c('v-btn',{on:{\"click\":_vm.onClickSignUp}},[_vm._v(\" Sign Up \")]),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":_vm.isValid ? null : 'disabled',\"loading\":_vm.isLoading},on:{\"click\":_vm.onClickLogin}},[_vm._v(\" Login \")])],1)],1)],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('v-app',{attrs:{\"id\":\"inspire\"}},[_c('v-content',[_c('v-container',{staticClass:\"fill-height\",attrs:{\"fluid\":\"\"}},[_c('v-row',{attrs:{\"align\":\"center\",\"justify\":\"center\"}},[_c('v-col',{attrs:{\"cols\":\"12\",\"sm\":\"8\",\"md\":\"4\"}},[_vm._t(\"default\")],2)],1)],1)],1)],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\n\nexport default Vue.extend({\n props: {\n source: String,\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_BlankCentredLayout.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_BlankCentredLayout.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./_BlankCentredLayout.vue?vue&type=template&id=6588beee&\"\nimport script from \"./_BlankCentredLayout.vue?vue&type=script&lang=ts&\"\nexport * from \"./_BlankCentredLayout.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VApp } from 'vuetify/lib/components/VApp';\nimport { VCol } from 'vuetify/lib/components/VGrid';\nimport { VContainer } from 'vuetify/lib/components/VGrid';\nimport { VContent } from 'vuetify/lib/components/VContent';\nimport { VRow } from 'vuetify/lib/components/VGrid';\ninstallComponents(component, {VApp,VCol,VContainer,VContent,VRow})\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport Layout from '@/layouts/_BlankCentredLayout.vue';\nimport { LOGIN_REQUEST } from '@/use-cases/user-auth/AuthModule';\n\nexport default Vue.extend({\n name: 'Login',\n components: {\n Layout,\n },\n data() {\n return {\n email: '',\n password: '',\n error: '',\n };\n },\n computed: {\n isValid(): boolean {\n return !!(this.email && this.password);\n },\n isLoading(): boolean {\n return this.$store.state.auth.status === 'loading';\n },\n },\n methods: {\n onClickSignUp() {\n this.$router.push('signup');\n },\n onClickLogin() {\n const command = {\n email: this.email,\n password: this.password,\n };\n this.$store.dispatch(LOGIN_REQUEST, command)\n .then(() => {\n this.$router.push('/');\n })\n .catch(() => {\n this.error = 'Email or password are incorrect';\n });\n },\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Login.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Login.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./Login.vue?vue&type=template&id=4a71fcd2&\"\nimport script from \"./Login.vue?vue&type=script&lang=ts&\"\nexport * from \"./Login.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VAlert } from 'vuetify/lib/components/VAlert';\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCard } from 'vuetify/lib/components/VCard';\nimport { VCardActions } from 'vuetify/lib/components/VCard';\nimport { VCardText } from 'vuetify/lib/components/VCard';\nimport { VForm } from 'vuetify/lib/components/VForm';\nimport { VSpacer } from 'vuetify/lib/components/VGrid';\nimport { VTextField } from 'vuetify/lib/components/VTextField';\nimport { VToolbar } from 'vuetify/lib/components/VToolbar';\nimport { VToolbarTitle } from 'vuetify/lib/components/VToolbar';\ninstallComponents(component, {VAlert,VBtn,VCard,VCardActions,VCardText,VForm,VSpacer,VTextField,VToolbar,VToolbarTitle})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',[_c('v-card',{staticClass:\"elevation-12\"},[_c('v-toolbar',{attrs:{\"color\":\"primary\",\"dark\":\"\",\"flat\":\"\"}},[_c('v-toolbar-title',[_vm._v(\"Sign Up\")])],1),_c('v-card-text',[_c('p',[_vm._v(\" If you wish to use this software, please register here. You will be able to log in once your registration has been approved. This will be confirmed by email. \")]),_c('v-divider'),(_vm.error)?_c('v-alert',{attrs:{\"color\":\"red\"}},[_vm._v(\" \"+_vm._s(_vm.error)+\" \")]):_vm._e(),(_vm.success)?_c('v-alert',{attrs:{\"color\":\"green\"}},[_vm._v(\" \"+_vm._s(_vm.success)+\" \")]):_vm._e(),_c('v-form',[_c('v-text-field',{attrs:{\"label\":\"Name\"},model:{value:(_vm.name),callback:function ($$v) {_vm.name=$$v},expression:\"name\"}}),_c('v-text-field',{attrs:{\"label\":\"Email\",\"type\":\"email\"},model:{value:(_vm.email),callback:function ($$v) {_vm.email=$$v},expression:\"email\"}}),_c('v-text-field',{attrs:{\"label\":\"Password\",\"type\":\"password\"},model:{value:(_vm.password),callback:function ($$v) {_vm.password=$$v},expression:\"password\"}})],1)],1),_c('v-card-actions',[_c('v-spacer'),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":_vm.isValid ? null : 'disabled',\"loading\":_vm.isLoading},on:{\"click\":_vm.onClickSignUp}},[_vm._v(\" Sign Up \")])],1)],1)],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","import { MutationTree, ActionTree, Module } from 'vuex';\nimport Axios from 'axios';\nimport SignUpCommand from './SignUpCommand';\n\nexport interface SignUpState {\n status: string;\n}\n\nconst SIGNUP_SUCCESS = 'SIGNUP_SUCCESS';\nconst SIGNUP_ERROR = 'SIGNUP_ERROR';\n\nexport const SIGNUP_REQUEST = 'SIGNUP_REQUEST';\n\nconst signUpState: SignUpState = {\n status: '',\n};\n\nconst mutations: MutationTree = {\n [SIGNUP_REQUEST]: (state) => {\n state.status = 'loading';\n },\n [SIGNUP_SUCCESS]: (state) => {\n state.status = 'success';\n },\n [SIGNUP_ERROR]: (state) => {\n state.status = 'error';\n },\n};\n\nconst actions: ActionTree = {\n [SIGNUP_REQUEST]: ({ commit }, command: SignUpCommand) => new Promise((resolve, reject) => {\n commit(SIGNUP_REQUEST);\n\n Axios.post('users', command)\n .then(() => {\n commit(SIGNUP_SUCCESS);\n\n return resolve();\n })\n .catch(() => {\n commit(SIGNUP_ERROR);\n\n return reject();\n });\n }),\n};\n\nconst signUpModule: Module = {\n state: signUpState,\n mutations,\n actions,\n};\n\nexport default signUpModule;\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport Layout from '@/layouts/_BlankCentredLayout.vue';\nimport { SIGNUP_REQUEST } from '@/use-cases/user-signup/SignUpModule';\n\nexport default Vue.extend({\n name: 'SignUp',\n components: {\n Layout,\n },\n data() {\n return {\n name: '',\n email: '',\n password: '',\n error: '',\n success: '',\n };\n },\n computed: {\n isValid(): boolean {\n return !!(this.email && this.password && this.name);\n },\n isLoading(): boolean {\n return this.$store.state.signup.status === 'loading';\n },\n },\n methods: {\n onClickSignUp() {\n const command = {\n name: this.name,\n email: this.email,\n password: this.password,\n };\n\n this.$store.dispatch(SIGNUP_REQUEST, command)\n .then(() => {\n this.success = 'Sign up successful. Please wait for approval by email. This is a manual process so may take several days.';\n })\n .catch(() => {\n this.error = 'Sign up unsuccessful. Please try again later';\n });\n },\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SignUp.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SignUp.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./SignUp.vue?vue&type=template&id=52717fa9&\"\nimport script from \"./SignUp.vue?vue&type=script&lang=ts&\"\nexport * from \"./SignUp.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VAlert } from 'vuetify/lib/components/VAlert';\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCard } from 'vuetify/lib/components/VCard';\nimport { VCardActions } from 'vuetify/lib/components/VCard';\nimport { VCardText } from 'vuetify/lib/components/VCard';\nimport { VDivider } from 'vuetify/lib/components/VDivider';\nimport { VForm } from 'vuetify/lib/components/VForm';\nimport { VSpacer } from 'vuetify/lib/components/VGrid';\nimport { VTextField } from 'vuetify/lib/components/VTextField';\nimport { VToolbar } from 'vuetify/lib/components/VToolbar';\nimport { VToolbarTitle } from 'vuetify/lib/components/VToolbar';\ninstallComponents(component, {VAlert,VBtn,VCard,VCardActions,VCardText,VDivider,VForm,VSpacer,VTextField,VToolbar,VToolbarTitle})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',[_c('v-row',[_c('v-col',[_c('v-card',[_c('v-card-title',[_vm._v(\" Users \")]),_c('v-card-text',[(_vm.error)?_c('v-alert',{attrs:{\"color\":\"red\"}},[_vm._v(\" \"+_vm._s(_vm.error)+\" \")]):_vm._e(),_c('v-data-table',{attrs:{\"headers\":_vm.headers,\"items\":_vm.users},scopedSlots:_vm._u([{key:\"item.isConfirmed\",fn:function(ref){\nvar item = ref.item;\nreturn [(item.isConfirmed)?_c('v-chip',{attrs:{\"color\":\"green\",\"text-color\":\"white\"}},[_vm._v(\" Confirmed \")]):_vm._e(),(!item.isConfirmed)?_c('v-btn',{attrs:{\"rounded\":\"\",\"small\":\"\",\"color\":\"primary\"},on:{\"click\":function($event){return _vm.onClickConfirm(item.id)}}},[_vm._v(\" Confirm \")]):_vm._e()]}},{key:\"item.id\",fn:function(ref){\nvar item = ref.item;\nreturn [(item.id != _vm.currentUserId)?_c('v-btn',{attrs:{\"rounded\":\"\",\"small\":\"\",\"color\":\"red\"},on:{\"click\":function($event){return _vm.onClickDelete(item.id)}}},[_vm._v(\" Delete \")]):_vm._e()]}}])})],1)],1)],1)],1)],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('v-app',{attrs:{\"id\":\"inspire\"}},[_c('v-navigation-drawer',{attrs:{\"app\":\"\"},model:{value:(_vm.drawer),callback:function ($$v) {_vm.drawer=$$v},expression:\"drawer\"}},[_c('v-list',{attrs:{\"dense\":\"\"}},[_c('v-list-item',{attrs:{\"link\":\"\",\"to\":{ name: _vm.calculationsRoute }}},[_c('v-list-item-action',[_c('v-icon',[_vm._v(\"mdi-function-variant\")])],1),_c('v-list-item-content',[_c('v-list-item-title',[_vm._v(\" Reduced Relaxation Matrix Calculator \")])],1)],1),(_vm.isAdmin)?_c('v-list-item',{attrs:{\"link\":\"\",\"to\":\"/users\"}},[_c('v-list-item-action',[_c('v-icon',[_vm._v(\"mdi-account-group\")])],1),_c('v-list-item-content',[_c('v-list-item-title',[_vm._v(\" Users \")])],1)],1):_vm._e(),_c('v-list-item',{attrs:{\"link\":\"\"},on:{\"click\":_vm.onClickLogout}},[_c('v-list-item-action',[_c('v-icon',[_vm._v(\"mdi-logout\")])],1),_c('v-list-item-content',[_c('v-list-item-title',[_vm._v(\" Log Out \")])],1)],1)],1)],1),_c('v-app-bar',{attrs:{\"app\":\"\",\"color\":\"primary\",\"dark\":\"\"}},[_c('v-app-bar-nav-icon',{on:{\"click\":function($event){$event.stopPropagation();_vm.drawer = !_vm.drawer}}}),_c('v-toolbar-title',[_vm._v(\"RedMat\")])],1),_c('v-content',[_c('v-container',{attrs:{\"fluid\":\"\"}},[_vm._t(\"default\")],2)],1),_c('v-footer',{attrs:{\"color\":\"primary\",\"app\":\"\"}},[_c('span',{staticClass:\"white--text\"},[_vm._v(\"© \"+_vm._s(_vm.year))])])],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport { LOGOUT } from '../use-cases/user-auth/AuthModule';\nimport { LOGIN, RED_MAT_CALCULATIONS } from '../router/route-names';\n\nexport default Vue.extend({\n props: {\n source: String,\n },\n data() {\n return {\n drawer: null,\n year: new Date().getFullYear(),\n calculationsRoute: RED_MAT_CALCULATIONS,\n };\n },\n computed: {\n isAdmin(): boolean {\n return this.$store.getters.userRole === 'Admin';\n },\n },\n methods: {\n onClickLogout() {\n this.$store.dispatch(LOGOUT);\n this.$router.push({ name: LOGIN });\n },\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_DefaultLayout.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_DefaultLayout.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./_DefaultLayout.vue?vue&type=template&id=1d076667&\"\nimport script from \"./_DefaultLayout.vue?vue&type=script&lang=ts&\"\nexport * from \"./_DefaultLayout.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VApp } from 'vuetify/lib/components/VApp';\nimport { VAppBar } from 'vuetify/lib/components/VAppBar';\nimport { VAppBarNavIcon } from 'vuetify/lib/components/VAppBar';\nimport { VContainer } from 'vuetify/lib/components/VGrid';\nimport { VContent } from 'vuetify/lib/components/VContent';\nimport { VFooter } from 'vuetify/lib/components/VFooter';\nimport { VIcon } from 'vuetify/lib/components/VIcon';\nimport { VList } from 'vuetify/lib/components/VList';\nimport { VListItem } from 'vuetify/lib/components/VList';\nimport { VListItemAction } from 'vuetify/lib/components/VList';\nimport { VListItemContent } from 'vuetify/lib/components/VList';\nimport { VListItemTitle } from 'vuetify/lib/components/VList';\nimport { VNavigationDrawer } from 'vuetify/lib/components/VNavigationDrawer';\nimport { VToolbarTitle } from 'vuetify/lib/components/VToolbar';\ninstallComponents(component, {VApp,VAppBar,VAppBarNavIcon,VContainer,VContent,VFooter,VIcon,VList,VListItem,VListItemAction,VListItemContent,VListItemTitle,VNavigationDrawer,VToolbarTitle})\n","import { MutationTree, ActionTree, Module } from 'vuex';\nimport Axios from 'axios';\nimport UserDTO from './UserDTO';\nimport ConfirmUserCommand from './ConfirmUserCommand';\n\nexport interface ManageUsersState {\n status: string;\n users: UserDTO[];\n}\n\nconst USERS_GET_SUCCESS = 'USERS_GET_SUCCESS';\nconst USERS_GET_ERROR = 'USERS_GET_ERROR';\nconst USER_CONFIRM_SUCCESS = 'USER_CONFIRM_SUCCESS';\nconst USER_CONFIRM_ERROR = 'USER_CONFIRM_ERROR';\nconst USER_DELETE_SUCCESS = 'USER_DELETE_SUCCESS';\nconst USER_DELETE_ERROR = 'USER_DELETE_ERROR';\n\nexport const USERS_GET_REQUEST = 'USERS_GET_REQUEST';\nexport const USER_CONFIRM_REQUEST = 'USER_CONFIRM_REQUEST';\nexport const USER_DELETE_REQUEST = 'USER_DELETE_REQUEST';\n\nconst manageUsersState: ManageUsersState = {\n status: '',\n users: [],\n};\n\nconst mutations: MutationTree = {\n [USERS_GET_REQUEST]: (state) => {\n state.status = 'loading';\n },\n [USERS_GET_SUCCESS]: (state, users: UserDTO[]) => {\n state.status = 'success';\n state.users = users;\n },\n [USERS_GET_ERROR]: (state) => {\n state.status = 'error';\n },\n [USER_CONFIRM_REQUEST]: (state) => {\n state.status = 'loading';\n },\n [USER_CONFIRM_SUCCESS]: (state, userId: number) => {\n state.status = 'success';\n\n state.users = state.users\n .map((u) => {\n if (u.id === userId) {\n return { ...u, isConfirmed: true };\n }\n\n return u;\n });\n },\n [USER_CONFIRM_ERROR]: (state) => {\n state.status = 'error';\n },\n [USER_DELETE_REQUEST]: (state) => {\n state.status = 'loading';\n },\n [USER_DELETE_SUCCESS]: (state, userId: number) => {\n state.status = 'success';\n\n state.users = state.users\n .filter((user) => user.id !== userId);\n },\n [USER_DELETE_ERROR]: (state) => {\n state.status = 'error';\n },\n};\n\nconst actions: ActionTree = {\n [USERS_GET_REQUEST]: ({ commit }) => new Promise((resolve, reject) => {\n commit(USERS_GET_REQUEST);\n\n Axios.get('users')\n .then(({ data }) => {\n commit(USERS_GET_SUCCESS, data);\n\n return resolve();\n })\n .catch(() => {\n commit(USERS_GET_ERROR);\n\n return reject();\n });\n }),\n [USER_CONFIRM_REQUEST]: (\n { commit },\n command: ConfirmUserCommand,\n ) => new Promise((resolve, reject) => {\n commit(USER_CONFIRM_REQUEST);\n\n Axios.patch('users/confirm', command)\n .then(() => {\n commit(USER_CONFIRM_SUCCESS, command.userId);\n\n return resolve();\n })\n .catch(() => {\n commit(USER_CONFIRM_ERROR);\n\n return reject();\n });\n }),\n [USER_DELETE_REQUEST]: (\n { commit },\n userId: number,\n ) => new Promise((resolve, reject) => {\n commit(USER_DELETE_REQUEST);\n\n Axios.delete(`users/${userId}`)\n .then(() => {\n commit(USER_DELETE_SUCCESS, userId);\n\n return resolve();\n })\n .catch(() => {\n commit(USER_DELETE_ERROR);\n\n return reject();\n });\n }),\n};\n\nconst manageUsersModule: Module = {\n state: manageUsersState,\n mutations,\n actions,\n};\n\nexport default manageUsersModule;\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport Layout from '@/layouts/_DefaultLayout.vue';\nimport { USER_CONFIRM_REQUEST, USERS_GET_REQUEST, USER_DELETE_REQUEST } from '../use-cases/manage-users/ManageUsersModule';\n\nexport default Vue.extend({\n name: 'Users',\n components: {\n Layout,\n },\n data() {\n return {\n error: '',\n headers: [\n {\n text: 'Name',\n value: 'name',\n },\n {\n text: 'Email',\n value: 'email',\n },\n {\n text: 'Confirmed',\n value: 'isConfirmed',\n },\n {\n text: '',\n value: 'id',\n },\n ],\n };\n },\n computed: {\n users() {\n return this.$store.state.users.users;\n },\n currentUserId() {\n return this.$store.getters.userId;\n },\n },\n methods: {\n onClickConfirm(userId: number) {\n this.$store.dispatch(USER_CONFIRM_REQUEST, { userId })\n .catch(() => {\n this.error = 'An error ocurred confirming user';\n });\n },\n onClickDelete(userId: number) {\n this.$store.dispatch(USER_DELETE_REQUEST, userId)\n .catch(() => {\n this.error = 'An error ocurred deleting user';\n });\n },\n },\n created() {\n this.$store.dispatch(USERS_GET_REQUEST);\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Users.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Users.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./Users.vue?vue&type=template&id=ff225e86&\"\nimport script from \"./Users.vue?vue&type=script&lang=ts&\"\nexport * from \"./Users.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VAlert } from 'vuetify/lib/components/VAlert';\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCard } from 'vuetify/lib/components/VCard';\nimport { VCardText } from 'vuetify/lib/components/VCard';\nimport { VCardTitle } from 'vuetify/lib/components/VCard';\nimport { VChip } from 'vuetify/lib/components/VChip';\nimport { VCol } from 'vuetify/lib/components/VGrid';\nimport { VDataTable } from 'vuetify/lib/components/VDataTable';\nimport { VRow } from 'vuetify/lib/components/VGrid';\ninstallComponents(component, {VAlert,VBtn,VCard,VCardText,VCardTitle,VChip,VCol,VDataTable,VRow})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',{scopedSlots:_vm._u([{key:\"title\",fn:function(){return [_vm._v(\"RedMat Calculations\")]},proxy:true},{key:\"content\",fn:function(){return [_c('v-dialog',{attrs:{\"width\":\"500\",\"persistent\":\"\"},scopedSlots:_vm._u([{key:\"activator\",fn:function(ref){\nvar on = ref.on;\nreturn [_c('v-btn',_vm._g({attrs:{\"color\":\"primary\"}},on),[_vm._v(\" Start Calculation \")])]}}]),model:{value:(_vm.showCreateDialog),callback:function ($$v) {_vm.showCreateDialog=$$v},expression:\"showCreateDialog\"}},[_c('v-card',[_c('v-card-title',[_vm._v(\"Create Calculation\")]),_c('v-card-text',[_c('v-select',{attrs:{\"items\":_vm.redMatCalculationTypes,\"label\":\"Calculation Type\"},model:{value:(_vm.calculationType),callback:function ($$v) {_vm.calculationType=$$v},expression:\"calculationType\"}})],1),_c('v-card-actions',[_c('v-spacer'),_c('v-btn',{on:{\"click\":function($event){_vm.showCreateDialog = false}}},[_vm._v(\" Cancel \")]),_c('v-btn',{attrs:{\"color\":\"primary\"},on:{\"click\":_vm.onClickCreateCalculation}},[_vm._v(\" Start \")])],1)],1)],1),_c('v-dialog',{attrs:{\"width\":\"500\",\"persistent\":\"\"},scopedSlots:_vm._u([{key:\"activator\",fn:function(ref){\nvar on = ref.on;\nreturn [_c('v-btn',_vm._g({},on),[_vm._v(\" Upload Calculation Results \")])]}}]),model:{value:(_vm.showUploadDialog),callback:function ($$v) {_vm.showUploadDialog=$$v},expression:\"showUploadDialog\"}},[_c('v-card',[_c('v-card-title',[_vm._v(\"Upload Calculation\")]),_c('v-card-text',[_c('v-form',{model:{value:(_vm.uploadFormValid),callback:function ($$v) {_vm.uploadFormValid=$$v},expression:\"uploadFormValid\"}},[_c('v-select',{attrs:{\"items\":_vm.redMatCalculationTypes,\"label\":\"Calculation Type\"},model:{value:(_vm.calculationType),callback:function ($$v) {_vm.calculationType=$$v},expression:\"calculationType\"}}),_c('v-file-input',{attrs:{\"accept\":\".json\",\"label\":\"Calculation\",\"rules\":[function (r) { return !!r; }]},model:{value:(_vm.calculationFile),callback:function ($$v) {_vm.calculationFile=$$v},expression:\"calculationFile\"}})],1)],1),_c('v-card-actions',[_c('v-spacer'),_c('v-btn',{on:{\"click\":function($event){_vm.showUploadDialog = false}}},[_vm._v(\" Cancel \")]),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":!_vm.uploadFormValid},on:{\"click\":_vm.onClickUploadCalculation}},[_vm._v(\" Upload \")])],1)],1)],1)]},proxy:true}])})}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","enum RedMatCalculationTypes {\n Docking = 'Docking',\n MolecularDynamics = 'MolecularDynamics',\n}\n\nexport default RedMatCalculationTypes;\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',[_c('v-row',[_c('v-col',[_c('v-card',[_c('v-card-title',[_vm._t(\"title\")],2),_c('v-card-text',[_vm._t(\"content\")],2)],1)],1)],1)],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport Layout from './_DefaultLayout.vue';\n\nexport default Vue.extend({\n name: 'DefaultLayoutWithCard',\n components: {\n Layout,\n },\n});\n","import mod from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_DefaultLayoutWithCard.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../node_modules/thread-loader/dist/cjs.js!../../node_modules/babel-loader/lib/index.js!../../node_modules/ts-loader/index.js??ref--14-3!../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../node_modules/vue-loader/lib/index.js??vue-loader-options!./_DefaultLayoutWithCard.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./_DefaultLayoutWithCard.vue?vue&type=template&id=419a012e&\"\nimport script from \"./_DefaultLayoutWithCard.vue?vue&type=script&lang=ts&\"\nexport * from \"./_DefaultLayoutWithCard.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VCard } from 'vuetify/lib/components/VCard';\nimport { VCardText } from 'vuetify/lib/components/VCard';\nimport { VCardTitle } from 'vuetify/lib/components/VCard';\nimport { VCol } from 'vuetify/lib/components/VGrid';\nimport { VRow } from 'vuetify/lib/components/VGrid';\ninstallComponents(component, {VCard,VCardText,VCardTitle,VCol,VRow})\n","export default class RedMatOptionsDTO {\n larmorFrequency: number;\n\n correlationTime: number;\n\n cutoffDistance: number;\n\n ligandConcentration: number;\n\n receptorConcentration: number;\n\n dissociationConstant: number;\n\n constructor() {\n this.larmorFrequency = 500;\n this.correlationTime = 50;\n this.cutoffDistance = 10;\n this.ligandConcentration = 1000;\n this.receptorConcentration = 50;\n this.dissociationConstant = 500;\n }\n}\n","import {\n MutationTree, ActionTree, Module, GetterTree,\n} from 'vuex';\nimport Axios from 'axios';\nimport LigandAtomDTO from './LigandAtomDTO';\nimport ReceptorAtomDTO from './ReceptorAtomDTO';\nimport ModelConfigurationDTO from './ModelConfigurationDTO';\nimport RedMatOptionsDTO from './RedMatOptionsDTO';\nimport RedMatCalculationTypes from './RedMatCalculationTypes';\nimport SetAtomsFromPdbCommand from './SetAtomsFromPdbCommand';\nimport SetAtomsFromPdbResponse from './SetAtomsFromPdbResponse';\nimport SetReceptorIrradiatedAtomsCommand from './SetReceptorIrradiatedAtomsCommand';\nimport SetReceptorIrradiatedAtomsResponse from './SetReceptorIrradiatedAtomsResponse';\nimport CalculateCommand from './CalculateCommand';\nimport CalculateResponse from './CalculateResponse';\n\nconst endpoint = 'reducedrelaxationmatrix';\n\nconst NEW_STATUS = 'NEW_STATUS';\nconst ERROR_STATUS = 'ERROR_STATUS';\nconst LOADING_STATUS = 'LOADING_STATUS';\nconst SUCCESS_STATUS = 'SUCCESS_STATUS';\nconst SET_LIGAND_ATOMS = 'SET_LIGAND_ATOMS';\nconst SET_RECEPTOR_ATOMS = 'SET_RECEPTOR_ATOMS';\nconst SET_MODEL_CONFIGURATIONS = 'SET_MODEL_CONFIGURATIONS';\n\nexport const CLEAR_STATE = 'CLEAR_STATE';\nexport const INCREMENT_EDIT_STEP = 'INCREMENT_EDIT_STEP';\nexport const DECREMENT_EDIT_STEP = 'DECREMENT_EDIT_STEP';\nexport const SET_CALCULATION_TYPE = 'SET_CALCULATION_TYPE';\nexport const SET_MD_FILES = 'SET_MD_FILES';\nexport const ATOMS_FROM_PDB_REQUEST = 'ATOMS_FROM_PDB_REQUEST';\nexport const SET_EXPERIMENTAL_STDS = 'SET_EXPERIMENTAL_STDS';\nexport const IRRADIATED_RECEPTOR_ATOMS_REQUEST = 'IRRADIATED_RECEPTOR_ATOMS_REQUEST';\nexport const SET_OPTIONS = 'SET_OPTIONS';\nexport const CALCULATE_REQUEST = 'CALCULATE_REQUEST';\nexport const SET_RESULT = 'SET_RESULT';\n\n// getters\nexport const IS_NEW = 'IS_NEW';\nexport const IS_LOADING = 'IS_LOADING';\nexport const IS_ERROR = 'IS_ERROR';\nexport const MESSAGE = 'MESSAGE';\nexport const HAS_RESULT = 'HAS_RESULT';\n\nexport interface RedMatCalculationState {\n status: string;\n statusMessage: string;\n currentEditStep: number;\n amberTopology: File | null;\n amberTrajectory: File | null;\n calculationType: RedMatCalculationTypes;\n ligandAtoms: LigandAtomDTO[];\n receptorAtoms: ReceptorAtomDTO[];\n modelConfigurations: ModelConfigurationDTO[];\n options: RedMatOptionsDTO;\n result: CalculateResponse | null;\n}\n\nexport interface MdFiles {\n topology: File | null;\n trajectory: File | null;\n}\n\nconst redMatCalculationState: RedMatCalculationState = {\n status: NEW_STATUS,\n statusMessage: '',\n currentEditStep: 1,\n amberTopology: null,\n amberTrajectory: null,\n calculationType: RedMatCalculationTypes.Docking,\n ligandAtoms: [],\n receptorAtoms: [],\n modelConfigurations: [],\n options: new RedMatOptionsDTO(),\n result: null,\n};\n\nconst mutations: MutationTree = {\n [ERROR_STATUS]: (state, message: string) => {\n state.status = ERROR_STATUS;\n state.statusMessage = message || '';\n },\n [LOADING_STATUS]: (state, message: string) => {\n state.status = LOADING_STATUS;\n state.statusMessage = message || '';\n },\n [SUCCESS_STATUS]: (state, message: string) => {\n state.status = SUCCESS_STATUS;\n state.statusMessage = message || '';\n },\n [CLEAR_STATE]: (state) => {\n state.status = IS_NEW;\n state.statusMessage = '';\n state.currentEditStep = 1;\n state.amberTopology = null;\n state.amberTrajectory = null;\n state.calculationType = RedMatCalculationTypes.Docking;\n state.ligandAtoms = [];\n state.receptorAtoms = [];\n state.modelConfigurations = [];\n state.options = new RedMatOptionsDTO();\n },\n [INCREMENT_EDIT_STEP]: (state) => {\n state.currentEditStep += 1;\n },\n [DECREMENT_EDIT_STEP]: (state) => {\n state.currentEditStep -= 1;\n },\n [SET_CALCULATION_TYPE]: (state, type: RedMatCalculationTypes) => {\n state.calculationType = type;\n },\n [SET_MD_FILES]: (state, mdFiles: MdFiles) => {\n state.amberTopology = mdFiles.topology;\n state.amberTrajectory = mdFiles.trajectory;\n },\n [SET_LIGAND_ATOMS]: (state, ligandAtoms: LigandAtomDTO[]) => {\n state.ligandAtoms = ligandAtoms;\n },\n [SET_RECEPTOR_ATOMS]: (state, receptorAtoms: ReceptorAtomDTO[]) => {\n state.receptorAtoms = receptorAtoms;\n },\n [SET_MODEL_CONFIGURATIONS]: (state, modelConfigurations: ModelConfigurationDTO[]) => {\n state.modelConfigurations = modelConfigurations;\n },\n [SET_OPTIONS]: (state, options: RedMatOptionsDTO) => {\n state.options = options;\n },\n [SET_RESULT]: (state, result: CalculateResponse) => {\n state.result = result;\n },\n};\n\nconst actions: ActionTree = {\n [INCREMENT_EDIT_STEP]: ({ commit }) => new Promise((resolve) => {\n commit(INCREMENT_EDIT_STEP);\n\n return resolve();\n }),\n [DECREMENT_EDIT_STEP]: ({ commit }) => new Promise((resolve) => {\n commit(DECREMENT_EDIT_STEP);\n\n return resolve();\n }),\n [SET_CALCULATION_TYPE]: (\n { commit },\n type: RedMatCalculationTypes,\n ) => new Promise((resolve) => {\n commit(SUCCESS_STATUS); // required to pass the route guard\n commit(SET_CALCULATION_TYPE, type);\n\n return resolve();\n }),\n [SET_MD_FILES]: (\n { commit },\n mdFiles: MdFiles,\n ) => new Promise((resolve, reject) => {\n if (\n (mdFiles.topology === null && mdFiles.trajectory === null)\n || (mdFiles.topology !== null && mdFiles.trajectory !== null)\n ) {\n commit(SET_MD_FILES, mdFiles);\n\n return resolve();\n }\n commit(ERROR_STATUS, 'Error setting MD trajectory files');\n\n return reject();\n }),\n [ATOMS_FROM_PDB_REQUEST]: (\n { commit },\n command: SetAtomsFromPdbCommand,\n ) => new Promise((resolve, reject) => {\n commit(LOADING_STATUS);\n\n const formData = new FormData();\n formData.append('ligandPdb', command.ligandPdb);\n formData.append('receptorPdb', command.receptorPdb);\n\n return Axios.post(\n `${endpoint}/atoms`,\n formData,\n {\n headers: {\n 'Content-Type': 'multipart/form-data',\n },\n },\n )\n .then(({ data }) => {\n commit(SUCCESS_STATUS);\n\n commit(SET_LIGAND_ATOMS, data.ligandAtoms);\n commit(SET_RECEPTOR_ATOMS, data.receptorAtoms);\n commit(SET_MODEL_CONFIGURATIONS, data.modelConfigurations);\n\n return resolve();\n })\n .catch(() => {\n commit(ERROR_STATUS, 'Error processing ligand or receptor PDB. Common issues: ligand and receptor atom numbers overlap');\n\n return reject();\n });\n }),\n [SET_EXPERIMENTAL_STDS]: (\n { commit },\n ligandAtoms: LigandAtomDTO[],\n ) => new Promise((resolve) => {\n commit(SET_LIGAND_ATOMS, ligandAtoms);\n\n return resolve();\n }),\n [IRRADIATED_RECEPTOR_ATOMS_REQUEST]: (\n { commit },\n command: SetReceptorIrradiatedAtomsCommand,\n ) => new Promise((resolve, reject) => {\n commit(LOADING_STATUS);\n\n const formData = new FormData();\n command.receptorAtoms.forEach((ra, i) => {\n formData.append(`receptorAtoms[${i}][atomNumber]`, ra.atomNumber.toString());\n formData.append(`receptorAtoms[${i}][atomName]`, ra.atomName);\n formData.append(`receptorAtoms[${i}][residueNumber]`, ra.residueNumber.toString());\n formData.append(`receptorAtoms[${i}][residueName]`, ra.residueName);\n formData.append(`receptorAtoms[${i}][isIrradiated]`, ra.isIrradiated ? 'true' : 'false');\n });\n formData.append('filter', command.filter);\n formData.append('shiftX', command.shiftX as File);\n\n return Axios.post(\n `${endpoint}/irradiated`,\n formData,\n {\n headers: {\n 'Content-Type': 'multipart/form-data',\n },\n },\n )\n .then(({ data }) => {\n commit(SUCCESS_STATUS);\n commit(SET_RECEPTOR_ATOMS, data.receptorAtoms);\n\n return resolve();\n })\n .catch(() => {\n commit(ERROR_STATUS, 'Error calculating irradiated receptor atoms');\n\n return reject();\n });\n }),\n [SET_OPTIONS]: (\n { commit },\n options: RedMatOptionsDTO,\n ) => new Promise((resolve) => {\n commit(SET_OPTIONS, options);\n\n return resolve();\n }),\n [CALCULATE_REQUEST]: ({ commit, state }) => new Promise((resolve, reject) => {\n commit(LOADING_STATUS);\n\n const command: CalculateCommand = {\n calculationType: state.calculationType,\n ligandAtoms: state.ligandAtoms,\n receptorAtoms: state.receptorAtoms,\n modelConfigurations: state.modelConfigurations,\n options: state.options,\n amberTopology: state.amberTopology,\n amberTrajectory: state.amberTrajectory,\n };\n\n const formData = new FormData();\n formData.append('calculationType', command.calculationType);\n command.ligandAtoms.forEach((la, i) => {\n formData.append(`ligandAtoms[${i}][atomNumber]`, la.atomNumber.toString());\n formData.append(`ligandAtoms[${i}][atomName]`, la.atomName);\n formData.append(`ligandAtoms[${i}][residueNumber]`, la.residueNumber.toString());\n formData.append(`ligandAtoms[${i}][residueName]`, la.residueName);\n formData.append(`ligandAtoms[${i}][std]`, la.std.toString());\n });\n command.receptorAtoms.forEach((ra, i) => {\n formData.append(`receptorAtoms[${i}][atomNumber]`, ra.atomNumber.toString());\n formData.append(`receptorAtoms[${i}][atomName]`, ra.atomName);\n formData.append(`receptorAtoms[${i}][residueNumber]`, ra.residueNumber.toString());\n formData.append(`receptorAtoms[${i}][residueName]`, ra.residueName);\n formData.append(`receptorAtoms[${i}][isIrradiated]`, ra.isIrradiated ? 'true' : 'false');\n });\n command.modelConfigurations.forEach((mc, i) => {\n formData.append(`modelConfigurations[${i}][title]`, mc.title);\n mc.atomCoordinates.forEach((ac, j) => {\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][atomNumber]`, ac.atomNumber.toString());\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][atomName]`, ac.atomName);\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][residueNumber]`, ac.residueNumber.toString());\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][residueName]`, ac.residueName);\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][x]`, ac.x.toString());\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][y]`, ac.y.toString());\n formData.append(`modelConfigurations[${i}][atomCoordinates][${j}][z]`, ac.z.toString());\n });\n });\n formData.append('options[larmorFrequency]', command.options.larmorFrequency.toString());\n formData.append('options[correlationTime]', command.options.correlationTime.toString());\n formData.append('options[cutoffDistance]', command.options.cutoffDistance.toString());\n formData.append('options[ligandConcentration]', command.options.ligandConcentration.toString());\n formData.append('options[receptorConcentration]', command.options.receptorConcentration.toString());\n formData.append('options[dissociationConstant]', command.options.dissociationConstant.toString());\n\n formData.append('amberTopology', command.amberTopology as File);\n formData.append('amberTrajectory', command.amberTrajectory as File);\n\n return Axios.post(\n `${endpoint}/calculate`,\n formData,\n {\n headers: {\n 'Content-Type': 'multipart/form-data',\n },\n },\n )\n .then(({ data }) => {\n commit(SUCCESS_STATUS);\n commit(SET_RESULT, data);\n\n return resolve();\n })\n .catch(() => {\n commit(ERROR_STATUS, 'Error performing calculation');\n\n return reject();\n });\n }),\n [SET_RESULT]: (\n { commit },\n calculationFile: File,\n ) => new Promise((resolve, reject) => {\n const reader = new FileReader();\n commit(LOADING_STATUS);\n\n reader.onload = () => {\n try {\n const data = JSON.parse(reader.result as string);\n\n commit(SUCCESS_STATUS);\n commit(SET_RESULT, data);\n\n return resolve();\n } catch (error) {\n commit(ERROR_STATUS, 'Error loading calculation file');\n\n return reject();\n }\n };\n\n reader.readAsText(calculationFile);\n }),\n [CLEAR_STATE]: ({ commit }) => new Promise((resolve) => {\n commit(CLEAR_STATE);\n\n return resolve();\n }),\n};\n\nconst getters: GetterTree = {\n [IS_NEW]: (state) => state.status === NEW_STATUS,\n [IS_LOADING]: (state) => state.status === LOADING_STATUS,\n [IS_ERROR]: (state) => state.status === ERROR_STATUS,\n [MESSAGE]: (state) => state.statusMessage,\n [HAS_RESULT]: (state) => state.result !== null,\n};\n\nconst RedMatCalculationModule: Module = {\n state: redMatCalculationState,\n mutations,\n actions,\n getters,\n};\n\nexport default RedMatCalculationModule;\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport Layout from '@/layouts/_DefaultLayoutWithCard.vue';\nimport { RED_MAT_CALCULATION_EDIT, RED_MAT_CALCULATION_RESULTS } from '@/router/route-names';\nimport RedMatCalculationTypes from '@/use-cases/red-mat-calculation/RedMatCalculationTypes';\nimport { SET_CALCULATION_TYPE, SET_RESULT } from '../../use-cases/red-mat-calculation/RedMatCalculationModule';\n\nexport default Vue.extend({\n name: 'RedMatCalculations',\n components: {\n Layout,\n },\n data() {\n return {\n showCreateDialog: false,\n showUploadDialog: false,\n calculationTitle: '',\n calculationType: RedMatCalculationTypes.Docking,\n uploadFormValid: false,\n calculationFile: null as File | null,\n };\n },\n computed: {\n redMatCalculationTypes() {\n return Object.keys(RedMatCalculationTypes);\n },\n },\n methods: {\n onClickCreateCalculation() {\n this.showCreateDialog = false;\n\n this.$store.dispatch(SET_CALCULATION_TYPE, this.calculationType)\n .then(() => {\n this.$router.push({\n name: RED_MAT_CALCULATION_EDIT,\n });\n });\n },\n onClickUploadCalculation() {\n this.showUploadDialog = false;\n\n this.$store.dispatch(SET_RESULT, this.calculationFile)\n .then(() => {\n this.$store.dispatch(SET_CALCULATION_TYPE, this.calculationType);\n })\n .then(() => {\n this.$router.push({\n name: RED_MAT_CALCULATION_RESULTS,\n });\n });\n },\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Index.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Index.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./Index.vue?vue&type=template&id=4598a556&\"\nimport script from \"./Index.vue?vue&type=script&lang=ts&\"\nexport * from \"./Index.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCard } from 'vuetify/lib/components/VCard';\nimport { VCardActions } from 'vuetify/lib/components/VCard';\nimport { VCardText } from 'vuetify/lib/components/VCard';\nimport { VCardTitle } from 'vuetify/lib/components/VCard';\nimport { VDialog } from 'vuetify/lib/components/VDialog';\nimport { VFileInput } from 'vuetify/lib/components/VFileInput';\nimport { VForm } from 'vuetify/lib/components/VForm';\nimport { VSelect } from 'vuetify/lib/components/VSelect';\nimport { VSpacer } from 'vuetify/lib/components/VGrid';\ninstallComponents(component, {VBtn,VCard,VCardActions,VCardText,VCardTitle,VDialog,VFileInput,VForm,VSelect,VSpacer})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',{scopedSlots:_vm._u([{key:\"title\",fn:function(){return [_vm._v(\" RedMat Calculation \")]},proxy:true},{key:\"content\",fn:function(){return [(_vm.isError)?_c('v-alert',{attrs:{\"type\":\"error\"}},[_vm._v(_vm._s(_vm.message))]):_vm._e(),_c('v-stepper',{attrs:{\"value\":_vm.currentStep}},[_c('v-stepper-header',[_c('v-stepper-step',{attrs:{\"step\":\"1\",\"complete\":_vm.currentStep > 1}},[_vm._v(\" Define System \")]),_c('v-divider'),_c('v-stepper-step',{attrs:{\"step\":\"2\",\"complete\":_vm.currentStep > 2}},[_vm._v(\" Set Experimental Stds \")]),_c('v-divider'),_c('v-stepper-step',{attrs:{\"step\":\"3\",\"complete\":_vm.currentStep > 3}},[_vm._v(\" Set Irradiated Atoms \")]),_c('v-divider'),_c('v-stepper-step',{attrs:{\"step\":\"4\",\"complete\":_vm.currentStep > 4}},[_vm._v(\" Submit \")])],1),_c('v-stepper-items',[_c('v-stepper-content',{attrs:{\"step\":\"1\"}},[_c('v-lazy',[_c('define-system')],1)],1),_c('v-stepper-content',{attrs:{\"step\":\"2\"}},[_c('v-lazy',[_c('set-experimental-stds')],1)],1),_c('v-stepper-content',{attrs:{\"step\":\"3\"}},[_c('v-lazy',[_c('set-irradiated-atoms')],1)],1),_c('v-stepper-content',{attrs:{\"step\":\"4\"}},[_c('v-lazy',[_c('submit-options')],1)],1)],1)],1)]},proxy:true}])})}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('div',[_c('v-form',{model:{value:(_vm.formIsValid),callback:function ($$v) {_vm.formIsValid=$$v},expression:\"formIsValid\"}},[_c('v-file-input',{attrs:{\"accept\":\".pdb\",\"label\":\"Ligand PDB\",\"rules\":[_vm.isRequiredRule]},model:{value:(_vm.ligandFile),callback:function ($$v) {_vm.ligandFile=$$v},expression:\"ligandFile\"}}),_c('v-file-input',{attrs:{\"accept\":\".pdb\",\"label\":\"Receptor PDB\",\"rules\":[_vm.isRequiredRule]},model:{value:(_vm.receptorFile),callback:function ($$v) {_vm.receptorFile=$$v},expression:\"receptorFile\"}}),(_vm.isMdCalculation)?_c('div',[_c('v-file-input',{attrs:{\"accept\":\".prmtop\",\"label\":\"AMBER Topology\",\"rules\":[_vm.isRequiredRule]},model:{value:(_vm.amberTopology),callback:function ($$v) {_vm.amberTopology=$$v},expression:\"amberTopology\"}}),_c('v-file-input',{attrs:{\"accept\":\".mdcrd\",\"label\":\"AMBER Trajectory\",\"rules\":[_vm.isRequiredRule]},model:{value:(_vm.amberTrajectory),callback:function ($$v) {_vm.amberTrajectory=$$v},expression:\"amberTrajectory\"}})],1):_vm._e()],1),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":!_vm.formIsValid,\"loading\":_vm.isLoading},on:{\"click\":_vm.onClickNext}},[_vm._v(\" Next \")])],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport { mapGetters } from 'vuex';\nimport SetAtomsFromPdbCommand from './SetAtomsFromPdbCommand';\nimport {\n INCREMENT_EDIT_STEP,\n SET_MD_FILES,\n ATOMS_FROM_PDB_REQUEST,\n IS_LOADING,\n} from './RedMatCalculationModule';\nimport RedMatCalculationTypes from './RedMatCalculationTypes';\n\nexport default Vue.extend({\n name: 'DefineSystem',\n data() {\n return {\n ligandFile: null as File | null,\n receptorFile: null as File | null,\n amberTopology: null as File | null,\n amberTrajectory: null as File | null,\n formIsValid: false,\n isRequiredRule: (i: any) => !!i || 'File is required',\n };\n },\n computed: {\n ...mapGetters({\n isLoading: IS_LOADING,\n }),\n isMdCalculation() {\n return this.$store.state.redMatCalculation\n .calculationType === RedMatCalculationTypes.MolecularDynamics;\n },\n },\n methods: {\n onClickNext() {\n // save MD files to store\n this.$store.dispatch(SET_MD_FILES, {\n topology: this.amberTopology,\n trajectory: this.amberTrajectory,\n });\n\n // make request to parse PDBs\n const command: SetAtomsFromPdbCommand = {\n ligandPdb: this.ligandFile as File,\n receptorPdb: this.receptorFile as File,\n };\n\n this.$store.dispatch(ATOMS_FROM_PDB_REQUEST, command)\n .then(() => {\n this.$store.dispatch(INCREMENT_EDIT_STEP);\n })\n .catch(() => {\n // do nothing\n });\n },\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./DefineSystem.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./DefineSystem.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./DefineSystem.vue?vue&type=template&id=2caa0ddc&\"\nimport script from \"./DefineSystem.vue?vue&type=script&lang=ts&\"\nexport * from \"./DefineSystem.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VFileInput } from 'vuetify/lib/components/VFileInput';\nimport { VForm } from 'vuetify/lib/components/VForm';\ninstallComponents(component, {VBtn,VFileInput,VForm})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('div',[_c('v-data-table',{attrs:{\"headers\":_vm.headers,\"items\":_vm.ligandAtoms,\"item-key\":\"atomNumber\"},scopedSlots:_vm._u([{key:\"item.std\",fn:function(ref){\nvar item = ref.item;\nreturn [_c('v-edit-dialog',{on:{\"open\":function($event){return _vm.onOpenEditDialog(item)},\"close\":function($event){return _vm.onSaveEditDialog(item)}},scopedSlots:_vm._u([{key:\"input\",fn:function(){return [_c('v-text-field',{attrs:{\"label\":\"Edit\",\"single-line\":\"\",\"counter\":\"\",\"autofocus\":\"\"},on:{\"focus\":function($event){return $event.target.select()}},model:{value:(_vm.currentValue),callback:function ($$v) {_vm.currentValue=$$v},expression:\"currentValue\"}})]},proxy:true}],null,true)},[_c('div',[_vm._v(\" \"+_vm._s(item.std)+\" \"),_c('v-icon',[_vm._v(\"mdi-square-edit-outline\")])],1)])]}}])}),_c('v-btn',{on:{\"click\":_vm.onClickPrevious}},[_vm._v(\" Previous \")]),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":!_vm.stdsAreValid},on:{\"click\":_vm.onClickNext}},[_vm._v(\" Next \")])],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport {\n DECREMENT_EDIT_STEP, SET_EXPERIMENTAL_STDS, INCREMENT_EDIT_STEP,\n} from './RedMatCalculationModule';\nimport LigandAtomDTO from './LigandAtomDTO';\n\nexport default Vue.extend({\n name: 'SetExperimentalStds',\n data() {\n return {\n ligandAtoms: [] as LigandAtomDTO[],\n currentValue: '0',\n headers: [\n {\n text: 'Atom Number',\n value: 'atomNumber',\n },\n {\n text: 'Atom Name',\n value: 'atomName',\n },\n {\n text: 'Residue Number',\n value: 'residueNumber',\n },\n {\n text: 'Residue Name',\n value: 'residueName',\n },\n {\n text: 'STD0',\n value: 'std',\n },\n ],\n };\n },\n computed: {\n stdsAreValid() {\n return this.ligandAtoms\n .map((la) => la.std)\n .every((std) => !Number.isNaN(std));\n },\n },\n created() {\n // deep clone ligand atoms from the store\n this.ligandAtoms = JSON.parse(JSON.stringify(this.$store.state.redMatCalculation.ligandAtoms));\n },\n methods: {\n onOpenEditDialog(ligandAtom: LigandAtomDTO) {\n this.currentValue = ligandAtom.std.toString();\n },\n onSaveEditDialog(ligandAtom: LigandAtomDTO) {\n const ligandAtoms = this.ligandAtoms\n .map((la: LigandAtomDTO) => {\n if (la.atomNumber === ligandAtom.atomNumber) {\n return {\n ...ligandAtom,\n std: Number(this.currentValue),\n };\n }\n\n return la;\n });\n\n this.ligandAtoms = ligandAtoms;\n },\n onClickPrevious() {\n this.$store.dispatch(DECREMENT_EDIT_STEP);\n },\n onClickNext() {\n this.$store.dispatch(SET_EXPERIMENTAL_STDS, this.ligandAtoms)\n .then(() => {\n this.$store.dispatch(INCREMENT_EDIT_STEP);\n });\n },\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SetExperimentalStds.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SetExperimentalStds.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./SetExperimentalStds.vue?vue&type=template&id=1f74bee2&\"\nimport script from \"./SetExperimentalStds.vue?vue&type=script&lang=ts&\"\nexport * from \"./SetExperimentalStds.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VDataTable } from 'vuetify/lib/components/VDataTable';\nimport { VEditDialog } from 'vuetify/lib/components/VDataTable';\nimport { VIcon } from 'vuetify/lib/components/VIcon';\nimport { VTextField } from 'vuetify/lib/components/VTextField';\ninstallComponents(component, {VBtn,VDataTable,VEditDialog,VIcon,VTextField})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('div',[_c('v-radio-group',{on:{\"change\":_vm.onChangeAtomSelectorOption},model:{value:(_vm.currentFilter),callback:function ($$v) {_vm.currentFilter=$$v},expression:\"currentFilter\"}},[_c('v-radio',{attrs:{\"label\":\"Select methyl protons\",\"value\":_vm.filterTypes.Methyl,\"hide-details\":\"\"}}),_c('v-radio',{attrs:{\"label\":\"Select aromatic protons\",\"value\":_vm.filterTypes.Aromatic,\"hide-details\":\"\"}}),_c('v-radio',{attrs:{\"label\":\"Upload SHIFTX CSV file\",\"value\":_vm.filterTypes.ShiftX,\"hide-details\":\"\"}}),_c('input',{ref:\"shiftx\",attrs:{\"type\":\"file\",\"hidden\":\"\",\"accept\":\".csv\"},on:{\"change\":_vm.onFileInputChangeShiftX}})],1),_c('v-btn',{on:{\"click\":_vm.onClickPrevious}},[_vm._v(\" Previous \")]),_c('v-btn',{attrs:{\"color\":\"primary\",\"disabled\":!_vm.radioIsValid,\"loading\":_vm.isLoading},on:{\"click\":_vm.onClickNext}},[_vm._v(\" Next \")])],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","enum ReceptorIrradiatedAtomsFilterTypes {\n Methyl = 'Methyl',\n Aromatic = 'Aromatic',\n ShiftX = 'ShiftX',\n Manual = 'Manual',\n}\n\nexport default ReceptorIrradiatedAtomsFilterTypes;\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport { mapGetters } from 'vuex';\nimport {\n DECREMENT_EDIT_STEP,\n INCREMENT_EDIT_STEP,\n IRRADIATED_RECEPTOR_ATOMS_REQUEST,\n IS_LOADING,\n} from './RedMatCalculationModule';\nimport ReceptorIrradiatedAtomFilterTypes from './ReceptorIrradiatedAtomsFilterTypes';\nimport SetReceptorIrradiatedAtomsCommand from './SetReceptorIrradiatedAtomsCommand';\nimport ReceptorAtomDTO from './ReceptorAtomDTO';\n\nexport default Vue.extend({\n name: 'SetIrradiatedAtoms',\n data() {\n return {\n currentFilter: ReceptorIrradiatedAtomFilterTypes.Methyl,\n receptorAtoms: [] as ReceptorAtomDTO[],\n shiftX: null as File | null,\n };\n },\n computed: {\n ...mapGetters({\n isLoading: IS_LOADING,\n }),\n filterTypes() {\n return ReceptorIrradiatedAtomFilterTypes;\n },\n radioIsValid() {\n if (this.currentFilter === this.filterTypes.ShiftX) {\n return !!this.shiftX;\n }\n\n return true;\n },\n },\n methods: {\n onClickPrevious() {\n this.$store.dispatch(DECREMENT_EDIT_STEP);\n },\n onClickNext() {\n const command: SetReceptorIrradiatedAtomsCommand = {\n receptorAtoms: this.receptorAtoms,\n filter: this.currentFilter,\n shiftX: this.shiftX,\n };\n\n this.$store.dispatch(IRRADIATED_RECEPTOR_ATOMS_REQUEST, command)\n .then(() => {\n this.$store.dispatch(INCREMENT_EDIT_STEP);\n })\n .catch(() => {\n // do nothing\n });\n },\n onChangeAtomSelectorOption(option: string) {\n if (option === ReceptorIrradiatedAtomFilterTypes.ShiftX) {\n const shiftx = this.$refs.shiftx as HTMLElement;\n shiftx.click();\n }\n },\n onFileInputChangeShiftX(e) {\n const { files } = e.target;\n if (files && files.length > 0) {\n [this.shiftX] = files;\n }\n },\n },\n created() {\n // deep clone ligand atoms from the store\n this.receptorAtoms = JSON.parse(JSON.stringify(\n this.$store.state.redMatCalculation.receptorAtoms,\n ));\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SetIrradiatedAtoms.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SetIrradiatedAtoms.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./SetIrradiatedAtoms.vue?vue&type=template&id=c3467d92&\"\nimport script from \"./SetIrradiatedAtoms.vue?vue&type=script&lang=ts&\"\nexport * from \"./SetIrradiatedAtoms.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VRadio } from 'vuetify/lib/components/VRadioGroup';\nimport { VRadioGroup } from 'vuetify/lib/components/VRadioGroup';\ninstallComponents(component, {VBtn,VRadio,VRadioGroup})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('div',[_c('v-form',[_c('v-container',[_c('v-row',[_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Spectrometer Frequency (MHz)\"},model:{value:(_vm.options.larmorFrequency),callback:function ($$v) {_vm.$set(_vm.options, \"larmorFrequency\", _vm._n($$v))},expression:\"options.larmorFrequency\"}})],1),_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Complex Correlation Time (ns)\"},model:{value:(_vm.options.correlationTime),callback:function ($$v) {_vm.$set(_vm.options, \"correlationTime\", _vm._n($$v))},expression:\"options.correlationTime\"}})],1),_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Ligand Concentration (μM)\"},model:{value:(_vm.options.ligandConcentration),callback:function ($$v) {_vm.$set(_vm.options, \"ligandConcentration\", _vm._n($$v))},expression:\"options.ligandConcentration\"}})],1),_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Receptor Concentration (μM)\"},model:{value:(_vm.options.receptorConcentration),callback:function ($$v) {_vm.$set(_vm.options, \"receptorConcentration\", _vm._n($$v))},expression:\"options.receptorConcentration\"}})],1),_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Complex Dissociation Constant (μM)\"},model:{value:(_vm.options.dissociationConstant),callback:function ($$v) {_vm.$set(_vm.options, \"dissociationConstant\", _vm._n($$v))},expression:\"options.dissociationConstant\"}})],1),_c('v-col',{attrs:{\"cols\":\"6\"}},[_c('v-text-field',{attrs:{\"label\":\"Cutoff Distance (Å)\"},model:{value:(_vm.options.cutoffDistance),callback:function ($$v) {_vm.$set(_vm.options, \"cutoffDistance\", _vm._n($$v))},expression:\"options.cutoffDistance\"}})],1)],1)],1)],1),_c('v-btn',{on:{\"click\":_vm.onClickPrevious}},[_vm._v(\" Previous \")]),_c('v-btn',{attrs:{\"color\":\"primary\",\"loading\":_vm.isLoading},on:{\"click\":_vm.onClickSubmit}},[_vm._v(\" Submit \")])],1)}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport { mapGetters } from 'vuex';\nimport RedMatOptionsDTO from './RedMatOptionsDTO';\nimport {\n SET_OPTIONS,\n CALCULATE_REQUEST,\n DECREMENT_EDIT_STEP,\n IS_LOADING,\n} from './RedMatCalculationModule';\nimport { RED_MAT_CALCULATION_RESULTS } from '../../router/route-names';\n\nexport default Vue.extend({\n name: 'SubmitOptions',\n data() {\n return {\n options: new RedMatOptionsDTO(),\n topologyFile: null as File | null,\n trajectoryFile: null as File | null,\n };\n },\n computed: {\n ...mapGetters({\n isLoading: IS_LOADING,\n }),\n },\n methods: {\n onClickPrevious() {\n this.$store.dispatch(DECREMENT_EDIT_STEP);\n },\n onClickSubmit() {\n this.$store.dispatch(SET_OPTIONS, this.options)\n .then(() => this.$store.dispatch(CALCULATE_REQUEST))\n .then(() => {\n this.$router.push({\n name: RED_MAT_CALCULATION_RESULTS,\n });\n })\n .catch(() => {\n // do nothing\n });\n },\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SubmitOptions.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./SubmitOptions.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./SubmitOptions.vue?vue&type=template&id=589ace01&\"\nimport script from \"./SubmitOptions.vue?vue&type=script&lang=ts&\"\nexport * from \"./SubmitOptions.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCol } from 'vuetify/lib/components/VGrid';\nimport { VContainer } from 'vuetify/lib/components/VGrid';\nimport { VForm } from 'vuetify/lib/components/VForm';\nimport { VRow } from 'vuetify/lib/components/VGrid';\nimport { VTextField } from 'vuetify/lib/components/VTextField';\ninstallComponents(component, {VBtn,VCol,VContainer,VForm,VRow,VTextField})\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nimport Vue from 'vue';\nimport { mapGetters } from 'vuex';\nimport Layout from '@/layouts/_DefaultLayoutWithCard.vue';\nimport DefineSystem from '@/use-cases/red-mat-calculation/DefineSystem.vue';\nimport SetExperimentalStds from '@/use-cases/red-mat-calculation/SetExperimentalStds.vue';\nimport SetIrradiatedAtoms from '@/use-cases/red-mat-calculation/SetIrradiatedAtoms.vue';\nimport SubmitOptions from '@/use-cases/red-mat-calculation/SubmitOptions.vue';\nimport { IS_ERROR, MESSAGE } from '../../use-cases/red-mat-calculation/RedMatCalculationModule';\n\nexport default Vue.extend({\n name: 'RedMatCalculationEdit',\n components: {\n Layout,\n DefineSystem,\n SetExperimentalStds,\n SetIrradiatedAtoms,\n SubmitOptions,\n },\n computed: {\n ...mapGetters({\n isError: IS_ERROR,\n message: MESSAGE,\n }),\n currentStep() {\n return this.$store.state.redMatCalculation.currentEditStep;\n },\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Edit.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Edit.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./Edit.vue?vue&type=template&id=4da5dbdf&\"\nimport script from \"./Edit.vue?vue&type=script&lang=ts&\"\nexport * from \"./Edit.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VAlert } from 'vuetify/lib/components/VAlert';\nimport { VDivider } from 'vuetify/lib/components/VDivider';\nimport { VLazy } from 'vuetify/lib/components/VLazy';\nimport { VStepper } from 'vuetify/lib/components/VStepper';\nimport { VStepperContent } from 'vuetify/lib/components/VStepper';\nimport { VStepperHeader } from 'vuetify/lib/components/VStepper';\nimport { VStepperItems } from 'vuetify/lib/components/VStepper';\nimport { VStepperStep } from 'vuetify/lib/components/VStepper';\ninstallComponents(component, {VAlert,VDivider,VLazy,VStepper,VStepperContent,VStepperHeader,VStepperItems,VStepperStep})\n","var render = function () {var _vm=this;var _h=_vm.$createElement;var _c=_vm._self._c||_h;return _c('layout',{scopedSlots:_vm._u([{key:\"title\",fn:function(){return [_vm._v(\" RedMat Calculation Result \")]},proxy:true},{key:\"content\",fn:function(){return [_c('v-row',[_c('v-col',[_c('v-btn',{attrs:{\"href\":_vm.jsonDownloadLink,\"download\":\"calculation.json\"}},[_vm._v(\" Download JSON \")]),_c('v-btn',{attrs:{\"href\":_vm.csvDownloadLink,\"download\":\"rnoes.csv\"}},[_vm._v(\" Download CSV \")]),_c('v-btn',{attrs:{\"href\":_vm.avgEpitopeDownloadLink,\"download\":\"avg-epitope.csv\"}},[_vm._v(\" Download Avg. Epitope \")])],1),(_vm.isMd)?_c('v-col',{attrs:{\"cols\":\"3\"}},[_c('v-text-field',{attrs:{\"label\":\"Moving Average Window\"},model:{value:(_vm.movingAverageWindow),callback:function ($$v) {_vm.movingAverageWindow=$$v},expression:\"movingAverageWindow\"}})],1):_vm._e()],1),(_vm.isDocking)?_c('v-expansion-panels',_vm._l((_vm.result.configurations),function(configuration,i){return _c('v-expansion-panel',{key:i},[_c('v-expansion-panel-header',[_c('v-row',{attrs:{\"no-gutters\":\"\"}},[_c('v-col',[_vm._v(\" \"+_vm._s(configuration.configurationTitle)+\" \")]),_c('v-col',{staticClass:\"text-right\"},[_vm._v(\" R-NOE: \"+_vm._s(configuration.rFactor.ligandRFactor)+\" \")])],1)],1),_c('v-expansion-panel-content',[_c('v-btn',{on:{\"click\":function($event){return _vm.onClickDownloadModelCsv(i)}}},[_vm._v(\"Download Model CSV\")]),_c('v-data-table',{attrs:{\"headers\":_vm.headers,\"items\":configuration.stds,\"item-key\":\"atomNumber\",\"items-per-page\":-1,\"hide-default-footer\":\"\"}})],1)],1)}),1):_vm._e(),(_vm.isMd)?_c('div',[_c('trajectory-result-chart',{attrs:{\"chart-data\":_vm.ligandTrajectoryChartData,\"styles\":_vm.trajectoryChartStyles,\"options\":_vm.trajectoryChartOptions}}),_c('v-expansion-panels',_vm._l((_vm.residues()),function(residue,i){return _c('v-expansion-panel',{key:i},[_c('v-expansion-panel-header',[_vm._v(\" Residue \"+_vm._s(residue.residueNumber)+\" - \"+_vm._s(residue.residueName)+\" \")]),_c('v-expansion-panel-content',[_c('trajectory-result-chart',{attrs:{\"chart-data\":_vm.residueTrajectoryChartData(residue.residueNumber),\"styles\":_vm.trajectoryChartStyles,\"options\":_vm.trajectoryChartOptions}}),_c('trajectory-result-histogram',{attrs:{\"chart-data\":_vm.residueTrajectoryHistogramData(residue.residueNumber),\"styles\":_vm.trajectoryChartStyles,\"options\":_vm.trajectoryHistogramOptions}}),_c('v-expansion-panels',_vm._l((_vm.atomsByResidue(residue.residueNumber)),function(atom,i){return _c('v-expansion-panel',{key:i},[_c('v-expansion-panel-header',[_vm._v(\" Atom \"+_vm._s(atom.atomNumber)+\" - \"+_vm._s(atom.atomName)+\" \")]),_c('v-expansion-panel-content',[_c('trajectory-result-chart',{attrs:{\"chart-data\":_vm.atomTrajectoryChartData(atom.atomNumber),\"styles\":_vm.trajectoryChartStyles,\"options\":_vm.trajectoryChartOptions}})],1)],1)}),1)],1)],1)}),1),_c('trajectory-result-histogram',{attrs:{\"chart-data\":_vm.trajectoryHistogramData,\"styles\":_vm.trajectoryChartStyles,\"options\":_vm.trajectoryHistogramOptions}})],1):_vm._e()]},proxy:true}])})}\nvar staticRenderFns = []\n\nexport { render, staticRenderFns }","import { Line, mixins } from 'vue-chartjs';\n\nconst { reactiveProp } = mixins;\n\nexport default {\n extends: Line,\n mixins: [reactiveProp],\n props: ['options'],\n mounted() {\n // this.chartData is created in the mixin.\n this.renderChart(this.chartData, this.options);\n },\n};\n","import { Bar, mixins } from 'vue-chartjs';\n\nconst { reactiveProp } = mixins;\n\nexport default {\n extends: Bar,\n mixins: [reactiveProp],\n props: ['options'],\n mounted() {\n // this.chartData is created in the mixin.\n this.renderChart(this.chartData, this.options);\n },\n};\n","\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n/* eslint-disable no-underscore-dangle */\nimport Vue from 'vue';\nimport Layout from '@/layouts/_DefaultLayoutWithCard.vue';\nimport TrajectoryResultChart from '@/use-cases/red-mat-calculation/TrajectoryResultChart';\nimport TrajectoryResultHistogram from '@/use-cases/red-mat-calculation/TrajectoryResultHistogram';\nimport CalculateResponse from '../../use-cases/red-mat-calculation/CalculateResponse';\nimport RedMatCalculationTypes from '../../use-cases/red-mat-calculation/RedMatCalculationTypes';\n\nexport default Vue.extend({\n name: 'RedMatCalculationResults',\n components: {\n Layout,\n TrajectoryResultChart,\n TrajectoryResultHistogram,\n },\n data() {\n return {\n headers: [\n {\n text: 'Atom Number',\n value: 'atomNumber',\n },\n {\n text: 'Atom Name',\n value: 'atomName',\n },\n {\n text: 'Residue Number',\n value: 'residueNumber',\n },\n {\n text: 'Residue Name',\n value: 'residueName',\n },\n {\n text: 'Observed STD0',\n value: 'observed',\n },\n {\n text: 'Predicted STD0',\n value: 'predicted',\n },\n ],\n jsonDownloadLink: '',\n csvDownloadLink: '',\n avgEpitopeDownloadLink: '',\n movingAverageWindow: 20,\n };\n },\n computed: {\n calculationType(): RedMatCalculationTypes {\n return this.$store.state.redMatCalculation.calculationType;\n },\n isDocking() {\n return this.calculationType === RedMatCalculationTypes.Docking;\n },\n isMd() {\n return this.calculationType === RedMatCalculationTypes.MolecularDynamics;\n },\n result(): CalculateResponse {\n return this.$store.state.redMatCalculation.result;\n },\n ligandTrajectoryChartData() {\n const data = this.result.configurations.map((c) => c.rFactor.ligandRFactor);\n const movingAverage = this.movingAverage(data);\n\n return {\n labels: data.map((d, i) => i + 1),\n datasets: [\n {\n label: 'RNOE',\n data,\n },\n {\n label: 'Avg.',\n data: movingAverage,\n borderColor: '#FF0000',\n },\n ],\n };\n },\n trajectoryChartStyles() {\n return {\n position: 'relative',\n height: '50vh',\n };\n },\n trajectoryHistogramOptions() {\n return {\n maintainAspectRatio: false,\n };\n },\n trajectoryChartOptions() {\n return {\n maintainAspectRatio: false,\n onClick: (e, arr) => {\n if (arr.length > 0) {\n const configuration = this.result.configurations[arr[0]._index];\n const downloadName = `Frame${arr[0]._index + 1}`;\n this.createStd0CsvDownload(configuration, downloadName);\n }\n },\n tooltips: {\n callbacks: {\n afterLabel() {\n return 'Click to download STD0 values for frame.';\n },\n },\n },\n };\n },\n trajectoryHistogramData() {\n return {\n labels: this.result.histogram.labels,\n datasets: [\n {\n label: 'RNOE',\n data: this.result.histogram.values,\n },\n ],\n };\n },\n },\n methods: {\n residueHasData(residueNumber: number) {\n return this.result.configurations[0].stds\n .filter((x) => x.residueNumber === residueNumber)\n .some((x) => x.observed > Number.EPSILON);\n },\n atomHasData(atomNumber: number) {\n return this.result.configurations[0].stds\n .filter((x) => x.atomNumber === atomNumber)\n .every((x) => x.observed > Number.EPSILON);\n },\n residues() {\n return this.result.configurations[0].rFactor.residueRFactors\n .map((x) => ({\n residueNumber: x.residueNumber,\n residueName: x.residueName,\n }))\n .filter((x) => this.residueHasData(x.residueNumber));\n },\n residueTrajectoryChartData(residueNumber: number) {\n const data = this.result.configurations.map((c) => c.rFactor.residueRFactors);\n\n const dataset = [];\n data.forEach((d) => {\n d.forEach((e, i) => {\n if (e.residueNumber === residueNumber) {\n dataset.push(e.rFactor);\n }\n });\n });\n\n const movingAverage = this.movingAverage(dataset);\n\n return {\n labels: data.map((d, i) => i + 1),\n datasets: [\n {\n label: residueNumber,\n data: dataset,\n },\n {\n label: 'Avg.',\n data: movingAverage,\n borderColor: '#FF0000',\n },\n ],\n };\n },\n residueTrajectoryHistogramData(residueNumber: number) {\n const residue = this.result.histogram.residues\n .filter((x) => x.residueNumber === residueNumber)[0];\n\n return {\n labels: residue.labels,\n datasets: [\n {\n label: `RNOE (Residue ${residue.residueNumber})`,\n data: residue.values,\n },\n ],\n };\n },\n atomsByResidue(residueNumber: number) {\n return this.result.configurations[0].stds\n .filter((x) => x.residueNumber === residueNumber)\n .map((x) => ({\n atomNumber: x.atomNumber,\n atomName: x.atomName,\n }))\n .filter((x) => this.atomHasData(x.atomNumber));\n },\n atomTrajectoryChartData(atomNumber: number) {\n const data = this.result.configurations.map((c) => c.rFactor.atomRFactors);\n\n const dataset = [];\n data.forEach((d) => {\n d.forEach((e, i) => {\n if (e.atomNumber === atomNumber) {\n dataset.push(e.rFactor);\n }\n });\n });\n\n const movingAverage = this.movingAverage(dataset);\n\n return {\n labels: data.map((d, i) => i + 1),\n datasets: [\n {\n label: atomNumber,\n data: dataset,\n },\n {\n label: 'Avg.',\n data: movingAverage,\n borderColor: '#FF0000',\n },\n ],\n };\n },\n movingAverage(array) {\n const result = [];\n\n for (let i = 0; i < array.length; i += 1) {\n const subArr = array.slice(\n Math.max(i - this.movingAverageWindow, 0),\n Math.min(i + 1, array.length),\n );\n\n const avg = subArr.reduce((a, b) => a + b, 0) / subArr.length;\n result.push(avg);\n }\n\n return result;\n },\n createStd0CsvDownload(configuration, downloadName) {\n let csv = 'Atom Number,Atom Name,Residue Number,Residue Name,Observed STD0,Predicted STD0\\r\\n';\n configuration.stds.forEach((std) => {\n const line = `${std.atomNumber},${std.atomName},${std.residueNumber},${std.residueName},${std.observed},${std.predicted}\\r\\n`;\n csv = csv.concat(line);\n });\n const csvUrl = URL.createObjectURL(new Blob([csv], {\n type: 'text/csv',\n }));\n\n const link = document.createElement('a');\n link.setAttribute('href', csvUrl);\n link.setAttribute('download', `${downloadName}.csv`);\n link.style.display = 'none';\n document.body.appendChild(link);\n link.click();\n document.body.removeChild(link);\n },\n onClickDownloadModelCsv(index) {\n this.createStd0CsvDownload(this.result.configurations[index], `Model ${index + 1}`);\n },\n createCsvLink(headers, values) {\n const csv = [\n headers,\n ...values.map((v) => Object.values(v)),\n ].map((e) => e.join()).join('\\r\\n');\n\n return URL.createObjectURL(new Blob([csv], { type: 'text/csv' }));\n },\n },\n created() {\n // create calculation download link\n const json = JSON.stringify(this.result);\n const jsonUrl = URL.createObjectURL(new Blob([json], {\n type: 'text/json',\n }));\n this.jsonDownloadLink = jsonUrl;\n\n // create csv download link\n this.csvDownloadLink = this.createCsvLink(\n ['Frame', 'RNOE'],\n this.result.configurations.map((c) => ({\n title: c.configurationTitle,\n rFactor: c.rFactor.ligandRFactor,\n })),\n );\n\n // create average epitope\n const stdsAvg = this.result.configurations\n .reduce((agg, configuration) => {\n for (let i = 0; i < configuration.stds.length; i += 1) {\n const std = configuration.stds[i];\n const cumSum = agg[i] || {\n residueName: std.residueName,\n atomName: std.atomName,\n value: 0,\n };\n\n cumSum.value += std.predictedAbs;\n\n // eslint-disable-next-line no-param-reassign\n agg[i] = cumSum;\n }\n\n return agg;\n }, [])\n .map((sum) => ({\n ...sum,\n value: sum.value ? sum.value / this.result.configurations.length : 0,\n }));\n\n const max = Math.max(...stdsAvg.map((s) => s.value));\n const stdsNorm = stdsAvg.map((s) => ({ ...s, value: (s.value / max) * 100 }));\n this.avgEpitopeDownloadLink = this.createCsvLink(\n ['Residue', 'Atom', 'Avg. STD'],\n stdsNorm,\n );\n },\n});\n","import mod from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Results.vue?vue&type=script&lang=ts&\"; export default mod; export * from \"-!../../../node_modules/cache-loader/dist/cjs.js??ref--14-0!../../../node_modules/thread-loader/dist/cjs.js!../../../node_modules/babel-loader/lib/index.js!../../../node_modules/ts-loader/index.js??ref--14-3!../../../node_modules/vuetify-loader/lib/loader.js??ref--20-0!../../../node_modules/cache-loader/dist/cjs.js??ref--0-0!../../../node_modules/vue-loader/lib/index.js??vue-loader-options!./Results.vue?vue&type=script&lang=ts&\"","import { render, staticRenderFns } from \"./Results.vue?vue&type=template&id=2c1e8c73&\"\nimport script from \"./Results.vue?vue&type=script&lang=ts&\"\nexport * from \"./Results.vue?vue&type=script&lang=ts&\"\n\n\n/* normalize component */\nimport normalizer from \"!../../../node_modules/vue-loader/lib/runtime/componentNormalizer.js\"\nvar component = normalizer(\n script,\n render,\n staticRenderFns,\n false,\n null,\n null,\n null\n \n)\n\nexport default component.exports\n\n/* vuetify-loader */\nimport installComponents from \"!../../../node_modules/vuetify-loader/lib/runtime/installComponents.js\"\nimport { VBtn } from 'vuetify/lib/components/VBtn';\nimport { VCol } from 'vuetify/lib/components/VGrid';\nimport { VDataTable } from 'vuetify/lib/components/VDataTable';\nimport { VExpansionPanel } from 'vuetify/lib/components/VExpansionPanel';\nimport { VExpansionPanelContent } from 'vuetify/lib/components/VExpansionPanel';\nimport { VExpansionPanelHeader } from 'vuetify/lib/components/VExpansionPanel';\nimport { VExpansionPanels } from 'vuetify/lib/components/VExpansionPanel';\nimport { VRow } from 'vuetify/lib/components/VGrid';\nimport { VTextField } from 'vuetify/lib/components/VTextField';\ninstallComponents(component, {VBtn,VCol,VDataTable,VExpansionPanel,VExpansionPanelContent,VExpansionPanelHeader,VExpansionPanels,VRow,VTextField})\n","import Vue from 'vue';\nimport Vuex from 'vuex';\nimport AuthModule from '@/use-cases/user-auth/AuthModule';\nimport SignUpModule from '@/use-cases/user-signup/SignUpModule';\nimport ManageUsersModule from '@/use-cases/manage-users/ManageUsersModule';\nimport RedMatCalculationModule from '@/use-cases/red-mat-calculation/RedMatCalculationModule';\n\nVue.use(Vuex);\n\nexport default new Vuex.Store({\n modules: {\n auth: AuthModule,\n signup: SignUpModule,\n users: ManageUsersModule,\n redMatCalculation: RedMatCalculationModule,\n },\n});\n","import Vue from 'vue';\nimport VueRouter, { RouteConfig } from 'vue-router';\nimport Login from '@/views/Login.vue';\nimport SignUp from '@/views/SignUp.vue';\nimport Users from '@/views/Users.vue';\nimport RedMatCalculationsIndex from '@/views/RedMatCalculation/Index.vue';\nimport RedMatCalculationEdit from '@/views/RedMatCalculation/Edit.vue';\nimport RedMatCalculationResults from '@/views/RedMatCalculation/Results.vue';\nimport store from '@/store';\nimport {\n LOGIN,\n SIGNUP,\n USERS,\n RED_MAT_CALCULATIONS,\n HOME,\n RED_MAT_CALCULATION_EDIT,\n RED_MAT_CALCULATION_RESULTS,\n} from './route-names';\nimport { IS_NEW, HAS_RESULT } from '../use-cases/red-mat-calculation/RedMatCalculationModule';\n\nVue.use(VueRouter);\n\nconst routes: Array = [\n {\n path: '/',\n name: HOME,\n redirect: {\n name: RED_MAT_CALCULATIONS,\n },\n },\n {\n path: '/login',\n name: LOGIN,\n component: Login,\n },\n {\n path: '/signup',\n name: SIGNUP,\n component: SignUp,\n },\n {\n path: '/users',\n name: USERS,\n component: Users,\n beforeEnter: (to, from, next) => {\n if (store.getters.userRole === 'Admin') {\n next();\n } else {\n next({ name: HOME });\n }\n },\n },\n {\n path: '/red-mat-calculations',\n name: RED_MAT_CALCULATIONS,\n component: RedMatCalculationsIndex,\n },\n {\n path: '/red-mat-calculations/edit',\n name: RED_MAT_CALCULATION_EDIT,\n component: RedMatCalculationEdit,\n beforeEnter: (to, from, next) => {\n if (store.getters[IS_NEW]) {\n next({ name: RED_MAT_CALCULATIONS });\n } else {\n next();\n }\n },\n },\n {\n path: '/red-mat-calculations/results',\n name: RED_MAT_CALCULATION_RESULTS,\n component: RedMatCalculationResults,\n beforeEnter: (to, from, next) => {\n if (store.getters[IS_NEW] || !store.getters[HAS_RESULT]) {\n next({ name: RED_MAT_CALCULATIONS });\n } else {\n next();\n }\n },\n },\n];\n\nconst router = new VueRouter({\n mode: 'history',\n base: process.env.BASE_URL,\n routes,\n});\n\nrouter.beforeEach((to, from, next) => {\n if (store.getters.isAuthenticated) {\n next();\n } else if (to.name === LOGIN || to.name === SIGNUP) {\n next();\n } else {\n next({ name: LOGIN });\n }\n});\n\nexport default router;\n","import Vue from 'vue';\nimport Vuetify from 'vuetify/lib';\n\nVue.use(Vuetify);\n\nexport default new Vuetify({\n});\n","import Vue from 'vue';\nimport App from './App.vue';\nimport router from './router';\nimport store from './store';\nimport vuetify from './plugins/vuetify';\nimport { LOGIN_INITIALISE } from './use-cases/user-auth/AuthModule';\n\nVue.config.productionTip = false;\n\nstore.dispatch(LOGIN_INITIALISE)\n .then(() => {\n new Vue({\n router,\n store,\n vuetify,\n render: (h) => h(App),\n }).$mount('#app');\n });\n"],"sourceRoot":""}