diff --git a/.github/frontend_test.yml b/.github/frontend_test.yml new file mode 100644 index 000000000..ba42628d8 --- /dev/null +++ b/.github/frontend_test.yml @@ -0,0 +1,23 @@ +name: Privateer Web App Frontend Test + +on: + pull_request: + branches: [ "webapp" ] + paths: + - webapp/** + + +jobs: + build: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v3 + - name: Build frontend + uses: actions/setup-node@v3 + with: + node-version: 20.x + - run: | + export NODE_OPTIONS=--max-old-space-size=8192 + cd webapp + npm ci + npm run test diff --git a/.github/workflows/frontend.yml b/.github/workflows/frontend.yml index 35b590cb7..83b58d09b 100644 --- a/.github/workflows/frontend.yml +++ b/.github/workflows/frontend.yml @@ -4,7 +4,7 @@ on: pull_request: branches: [ "webapp" ] paths: - - webserver/** + - webapp/** jobs: @@ -18,7 +18,7 @@ jobs: node-version: 20.x - run: | export NODE_OPTIONS=--max-old-space-size=8192 - cd webserver + cd webapp npm ci npm run build cp ../.htaccess dist diff --git a/.github/workflows/frontend_lint.yml b/.github/workflows/frontend_lint.yml new file mode 100644 index 000000000..a9a611dea --- /dev/null +++ b/.github/workflows/frontend_lint.yml @@ -0,0 +1,25 @@ +name: Privateer Web App Frontend Lint + +on: + pull_request: + branches: [ "webapp" ] + paths: + - webapp/** + + +jobs: + build: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v3 + - name: Build frontend + uses: actions/setup-node@v3 + with: + node-version: 20.x + - run: | + export NODE_OPTIONS=--max-old-space-size=8192 + cd webapp + npm ci + npm run lint + npm run prettier + \ No newline at end of file diff --git a/.github/workflows/frontend_merge.yml b/.github/workflows/frontend_merge.yml index 6e248c18b..b24bf6a54 100644 --- a/.github/workflows/frontend_merge.yml +++ b/.github/workflows/frontend_merge.yml @@ -4,7 +4,7 @@ on: push: branches: [ "webapp" ] paths: - - webserver/** + - webapp/** jobs: @@ -18,7 +18,7 @@ jobs: node-version: 20.x - run: | export NODE_OPTIONS=--max-old-space-size=8192 - cd webserver + cd webapp npm ci npm run build cp ../.htaccess dist @@ -33,6 +33,6 @@ jobs: password: ${{ secrets.ftp_password }} protocol: ftps port: 21 - local-dir: webserver/public_html/ + local-dir: webapp/public_html/ server-dir: ${{ secrets.ftp_server_dir }}/ diff --git a/build.sh b/build.sh index 9a596e48c..bc00d9f41 100755 --- a/build.sh +++ b/build.sh @@ -1,24 +1,11 @@ -# source /Applications/ccp4-8.0/bin/ccp4.setup-sh -# source ~/Development/privateer/emsdk/emsdk_env.sh -source /opt/xtal/ccp4-8.0/bin/ccp4.setup-sh -source ~/dev/privateer_wasm/emsdk/emsdk_env.sh +source /Applications/ccp4-8.0/bin/ccp4.setup-sh +source ~/Development/privateer/emsdk/emsdk_env.sh +# source /opt/xtal/ccp4-8.0/bin/ccp4.setup-sh +# source ~/dev/privateer_wasm/emsdk/emsdk_env.sh emcmake cmake . -emmake make -j +emmake make -j -# cp privateer.js webserver/api/privateer.js -# cp privateer.wasm webserver/api/privateer.wasm -# cp privateer.data webserver/api/privateer.data - -mv privateer.js webserver/src/wasm/privateer.js -mv privateer.wasm webserver/src/wasm/privateer.wasm -cp privateer.data webserver/public/privateer.data - - -# mv privateer.js web/privateer/privateer/src/wasm/privateer.js -# mv privateer.wasm web/privateer/privateer/src/wasm/privateer.wasm -# mv privateer.data web/privateer/privateer/src/wasm/privateer.data - -# cp web/privateer/privateer/src/wasm/privateer.data web/privateer/privateer/public/privateer.data -# cp web/privateer/privateer/src/wasm/privateer.wasm web/privateer/privateer/public/privateer.wasm -# cp web/privateer/privateer/src/wasm/privateer.js web/privateer/privateer/public/privateer.js +mv privateer.js webapp/src/wasm/privateer.js +mv privateer.wasm webapp/src/wasm/privateer.wasm +cp privateer.data webapp/public/privateer.data diff --git a/data/glycomics/privateer_torsion_statistics.json b/data/glycomics/privateer_torsion_statistics.json new file mode 100644 index 000000000..e98ddb6fe --- 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63.631027221679716, + "Phi Std": -0.0, + "Psi Mean": 149.83773803710932, + "Psi Std": 8.537736462515939e-07 + } + }, + { + "Linkage": "BGC-GAL", + "Stats": { + "Phi Mean": -82.06125797445374, + "Phi Std": 6.71270167128625, + "Psi Mean": -130.23580269059045, + "Psi Std": 15.823549462410835 + } + }, + { + "Linkage": "NDG-BMA", + "Stats": { + "Phi Mean": 116.80231678934342, + "Phi Std": 26.022241975531617, + "Psi Mean": -128.0176452926261, + "Psi Std": 11.380287763252477 + } + } +] \ No newline at end of file diff --git a/data/transform_glycomics_data.py b/data/transform_glycomics_data.py new file mode 100644 index 000000000..6c694e263 --- /dev/null +++ b/data/transform_glycomics_data.py @@ -0,0 +1,21 @@ +import json + +def main(): + data_file = "glycomics/privateer_glycomics_database.json" + + with open(data_file, "r") as data_file: + + data = json.load(data_file) + + output = {} + d = data["data"] + + for x in d: + output[x["Sequence"]] = {"GlyToucan": x["AccessionNumber"], "GlyConnect": x["glyconnect"]} + + output_path = "glycomics/privateer_glycomics_database_slim.json" + with open(output_path, "w") as output_file: + json.dump(output, output_file) + + +main() \ No newline at end of file diff --git a/emsdk b/emsdk deleted file mode 160000 index 88c2c9595..000000000 --- a/emsdk +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 88c2c9595500de8c64699152fb4da3609aac159f diff --git a/privateer.wasm b/privateer.wasm deleted file mode 100755 index a4f513a7d..000000000 Binary files a/privateer.wasm and /dev/null differ diff --git a/privateer_webserver_dependencies b/privateer_webserver_dependencies deleted file mode 160000 index e7d0c2749..000000000 --- a/privateer_webserver_dependencies +++ /dev/null @@ -1 +0,0 @@ -Subproject commit e7d0c2749083f9e02fd62f41549f4ce1d75166d6 diff --git a/src/privateer/utils/update_glycomics_database.py b/src/privateer/utils/update_glycomics_database.py index 25fb788ea..493612883 100644 --- a/src/privateer/utils/update_glycomics_database.py +++ b/src/privateer/utils/update_glycomics_database.py @@ -204,6 +204,14 @@ def find_glytoucan_id_in_glyconnect_data(glyconnect_data, glytoucan_id): with open(fullPath, "w", encoding="utf-8") as file: json.dump(jsonOutput, file, ensure_ascii=False, indent=4) + output = {} + for x in array_of_entries: + output[x["Sequence"]] = {"GlyToucan": x["AccessionNumber"], "GlyConnect": x["glyconnect"]} + + output_path = os.path.join(outputFolder,"privateer_glycomics_database_slim.json") + with open(output_path, "w") as output_file: + json.dump(output, output_file) + print( f"Finished downloading and appending GlyConnect data. \nAbsolute path of the output: {fullPath}" ) diff --git a/webapp/.eslintignore b/webapp/.eslintignore new file mode 100644 index 000000000..f3fef8cf1 --- /dev/null +++ b/webapp/.eslintignore @@ -0,0 +1,3 @@ +**/privateer.js +**/baby-gru/** +**.test.ts \ No newline at end of file diff --git a/webapp/.eslintrc.json b/webapp/.eslintrc.json new file mode 100644 index 000000000..422fd2348 --- /dev/null +++ b/webapp/.eslintrc.json @@ -0,0 +1,30 @@ +{ + "env": { + "browser": true, + "es2021": true + }, + "extends": ["standard-with-typescript", "plugin:react/recommended"], + "parserOptions": { + "ecmaVersion": "latest", + "sourceType": "module", + "project": ["./tsconfig.json"] + }, + "plugins": ["react"], + "rules": { + "@typescript-eslint/no-invalid-void-type": "off", + "@typescript-eslint/semi": "off", + "@typescript-eslint/explicit-function-return-type": "off", + "@typescript-eslint/ban-ts-comment": "off", + "no-tabs": "off", + "@typescript-eslint/no-unused-vars": [ + "warn", // or "error" + { + "argsIgnorePattern": "^_", + "varsIgnorePattern": "^_", + "caughtErrorsIgnorePattern": "^_" + } + ], + "@typescript-eslint/triple-slash-reference": "off", + "@typescript-eslint/no-misused-promises": "warn" + } +} diff --git a/webserver/.gitignore b/webapp/.gitignore similarity index 100% rename from webserver/.gitignore rename to webapp/.gitignore diff --git a/webapp/.prettierignore b/webapp/.prettierignore new file mode 100644 index 000000000..78599ef32 --- /dev/null +++ b/webapp/.prettierignore @@ -0,0 +1,3 @@ +node_modules +dist +public \ No newline at end of file diff --git a/webapp/.prettierrc b/webapp/.prettierrc new file mode 100644 index 000000000..f91488470 --- /dev/null +++ b/webapp/.prettierrc @@ -0,0 +1,6 @@ +{ + "trailingComma": "es5", + "tabWidth": 4, + "semi": true, + "singleQuote": true +} diff --git a/webapp/config-overrides.js b/webapp/config-overrides.js new file mode 100644 index 000000000..987b96d49 --- /dev/null +++ b/webapp/config-overrides.js @@ -0,0 +1,35 @@ +/* config-overrides.js */ +const ModuleScopePlugin = require('react-dev-utils/ModuleScopePlugin'); +const path = require('path'); + +module.exports = function override(config, env) { + config.resolve.plugins = config.resolve.plugins.filter( + (plugin) => !(plugin instanceof ModuleScopePlugin) + ); + config.resolve.fallback = { + fs: false, + path: false, + crypto: false, + }; + + const wasmExtensionRegExp = /\.wasm$/; + config.resolve.extensions.push('.wasm'); + config.module.rules.forEach((rule) => { + (rule.oneOf || []).forEach((oneOf) => { + if (oneOf.loader && oneOf.loader.indexOf('file-loader') >= 0) { + oneOf.exclude.push(wasmExtensionRegExp); + } + }); + }); + + // Add a dedicated loader for WASM + config.module.rules.push({ + test: wasmExtensionRegExp, + include: path.resolve(__dirname, 'src'), + use: [{ loader: require.resolve('wasm-loader'), options: {} }], + }); + + return config; + + return config; +}; diff --git a/webapp/index.html b/webapp/index.html new file mode 100644 index 000000000..659ef2827 --- /dev/null +++ b/webapp/index.html @@ -0,0 +1,39 @@ + + +
+ + + + + + + +s)){S.push(B[0]),S.push(B[1]),S.push(B[2]),P=H.position,M.push(P[0]),M.push(P[1]),M.push(P[2]),L=H.colour,z.push(L[0]),z.push(L[1]),z.push(L[2]),z.push(L[3]);var V=H.orientation;T.push(V[0][0]),T.push(V[0][1]),T.push(V[0][2]),T.push(V[0][3]),T.push(V[1][0]),T.push(V[1][1]),T.push(V[1][2]),T.push(V[1][3]),T.push(V[2][0]),T.push(V[2][1]),T.push(V[2][2]),T.push(V[2][3]),T.push(V[3][0]),T.push(V[3][1]),T.push(V[3][2]),T.push(V[3][3]),H.delete()}}j.delete(),x.delete(),n.push(b),o.push(y),r.push(v),i.push(S),l.push(M),_.push(T),c.push(z),d.push(!0),f?u.push("PERFECT_SPHERES"):u.push("TRIANGLES")}m.delete();var K=simpleMeshToMeshData(p);return e.delete(),K.idx_tri.length>0&&K.idx_tri[0].length>0&&K.idx_tri[0][0].length>0?t?{prim_types:[u,K.prim_types[0]],idx_tri:[r,K.idx_tri[0]],vert_tri:[l,K.vert_tri[0]],norm_tri:[n,K.norm_tri[0]],col_tri:[c,K.col_tri[0]],instance_use_colors:[d,null],instance_sizes:[i,null],instance_origins:[l,null],instance_orientations:[_,null]}:{prim_types:[u,K.prim_types[0]],idx_tri:[r,K.idx_tri[0]],vert_tri:[o,K.vert_tri[0]],norm_tri:[n,K.norm_tri[0]],col_tri:[c,K.col_tri[0]],instance_use_colors:[d,null],instance_sizes:[i,null],instance_origins:[l,null],instance_orientations:[_,null]}:{prim_types:[u],idx_tri:[r],vert_tri:[o],norm_tri:[n],col_tri:[c],instance_use_colors:[d],instance_sizes:[i],instance_origins:[l],instance_orientations:[_]}},simpleMeshToMeshData=function(e,a){void 0===a&&(a=!1);for(var t=e.vertices,s=e.triangles,r=[],o=[],n=[],i=[],c=s.size(),l=0;l0){var a=e[0].label.split("/"),t=a[3].split("."),r=t[0],o=t[1];o=o||"";var n=new cootModule.moved_residue_t(a[2],parseInt(r),o);e.forEach((function(e){var a=new cootModule.moved_atom_t(e.name,e.alt_loc,e.x,e.y,e.z,-1);n.add_atom(a),a.delete()})),s.push_back(n),n.delete()}})),t+=molecules_container.new_positions_for_atoms_in_residues(e,s),s.delete(),t},read_mtz=function(e,a,t){var s=guid(),r=new Uint8Array(e);cootModule.FS_createDataFile(".","".concat(s,".mtz"),r,!0,!0);var o="./".concat(s,".mtz"),n=[o,t.F,t.PHI,"",!1,t.isDifference],i=molecules_container.read_mtz.apply(molecules_container,n);return cootModule.FS_unlink(o),i},associate_data_mtz_file_with_map=function(e,a,t,s,r){var o=new Uint8Array(a.data);cootModule.FS_createDataFile(".","".concat(a.fileName,".mtz"),o,!0,!0);var n="./".concat(a.fileName,".mtz"),i=[e,n,t,s,r];return molecules_container.associate_data_mtz_file_with_map.apply(molecules_container,i),n},read_ccp4_map=function(e,a,t){var s=guid(),r=new Uint8Array(e),o="";a.endsWith(".map.gz")?o="map.gz":a.endsWith(".mrc.gz")&&(o="mrc.gz"),cootModule.FS_createDataFile(".","".concat(s).concat(o),r,!0,!0);var n="./".concat(s).concat(o),i=[n,t],c=molecules_container.read_ccp4_map.apply(molecules_container,i);return cootModule.FS_unlink(n),c},setUserDefinedBondColours=function(e,a,t){void 0===t&&(t=!1);var s=new cootModule.MapIntFloat3,r=new cootModule.VectorStringUInt_pair;a.forEach((function(e,a){s.set(a+51,e.rgb);var t={first:e.cid,second:a+51};r.push_back(t)})),molecules_container.set_user_defined_bond_colours(e,s),molecules_container.set_user_defined_atom_colour_by_selection(e,r,t),r.delete(),s.delete()},doCootCommand=function(e){var a=e.returnType,t=e.command,s=e.commandArgs,r=e.messageId,o=e.myTimeStamp,n=e.message;try{var i=void 0;switch(t){case"shim_new_positions_for_residue_atoms":i=new_positions_for_residue_atoms.apply(void 0,s);break;case"shim_read_mtz":i=read_mtz.apply(void 0,s);break;case"shim_auto_open_mtz":i=auto_open_mtz.apply(void 0,s);break;case"shim_read_ccp4_map":i=read_ccp4_map.apply(void 0,s);break;case"shim_associate_data_mtz_file_with_map":i=associate_data_mtz_file_with_map.apply(void 0,s);break;case"shim_replace_map_by_mtz_from_file":i=replace_map_by_mtz_from_file.apply(void 0,s);break;case"shim_set_bond_colours":i=setUserDefinedBondColours.apply(void 0,s);break;default:i=molecules_container[t].apply(molecules_container,s)}var c=void 0;switch(a){case"instanced_mesh_perm":c=instancedMeshToMeshData(i,!0);break;case"histogram_info_t":c=histogramInfoToJSData(i);break;case"symmetry":c=symmetryToJSData(i);break;case"mmrrcc_stats":c=mmrrccStatsToJSArray(i);break;case"colour_rules":c=colourRulesToJSArray(i);break;case"instanced_mesh_perfect_spheres":c=instancedMeshToMeshData(i,!1,!0);break;case"instanced_mesh":c=instancedMeshToMeshData(i,!1,!1,5);break;case"mesh_perm":c=simpleMeshToMeshData(i,!0);break;case"mesh":c=simpleMeshToMeshData(i);break;case"lit_lines_mesh":c=simpleMeshToLineMeshData(i,!0);break;case"lines_mesh":c=simpleMeshToLineMeshData(i,!1);break;case"float_array":c=floatArrayToJSArray(i);break;case"int_array":c=intArrayToJSArray(i);break;case"auto_read_mtz_info_array":c=autoReadMtzInfoVectToJSArray(i);break;case"map_molecule_centre_info_t":c=mapMoleculeCentreInfoToJSObject(i);break;case"string_array":c=stringArrayToJSArray(i);break;case"residue_specs":c=residueSpecToJSArray(i);break;case"atom_specs":c=atomSpecToJSArray(i);break;case"ramachandran_data":c=ramachandranDataToJSArray(i,e.chainID);break;case"validation_data":c=validationDataToJSArray(i,e.chainID);break;case"interesting_places_data":c=interestingPlaceDataToJSArray(i);break;case"superpose_results":c=SuperposeResultsToJSArray(i);break;case"generic_3d_lines_bonds_box":c=linesBoxToJSArray(i);break;case"vector_hbond":c=vectorHBondToJSArray(i);break;case"status_instanced_mesh_pair":c={status:i.first,mesh:instancedMeshToMeshData(i.second,!1,!1,5)};break;case"void":c=null;break;default:c=i}return{messageId:r,messageSendTime:Date.now(),command:t,consoleMessage:"Completed ".concat(t," in ").concat(Date.now()-o," ms"),result:{status:"Completed",result:c}}}catch(e){return console.log(e),{messageId:r,myTimeStamp:o,message:n,consoleMessage:"EXCEPTION RAISED IN ".concat(t,", ").concat(e),result:{status:"Exception"}}}};onmessage=function(e){if("CootInitialize"===e.data.message)createRSRModule({locateFile:function(e){return"./wasm/".concat(e)},onRuntimeInitialized:function(){},mainScriptUrlOrBlob:"moorhen.js",print,printErr:print}).then((function(a){postMessage({consoleMessage:"Initialized molecules_container",message:e.data.message,messageId:e.data.messageId}),(molecules_container=new(cootModule=a).molecules_container_js(!1)).set_show_timings(!1),molecules_container.fill_rotamer_probability_tables(),molecules_container.set_map_sampling_rate(1.7),cootModule.FS.mkdir("COOT_BACKUP")})).catch((function(e){console.log(e),print(e)})),createCCP4Module({locateFile:function(e){return"./wasm/".concat(e)},onRuntimeInitialized:function(){},mainScriptUrlOrBlob:"web_example.js",print,printErr:print}).then((function(e){ccp4Module=e})).catch((function(e){console.log(e),print(e)}));else if("get_mtz_data"===e.data.message){var a=cootModule.FS.readFile(e.data.fileName,{encoding:"binary"});postMessage({messageId:e.data.messageId,myTimeStamp:e.data.myTimeStamp,consoleMessage:"Fetched mtz data for map ".concat(e.data.molNo),message:e.data.message,result:{molNo:e.data.molNo,mtzData:a}})}else if("get_map"===e.data.message){var t=guid(),s="./".concat(t,".map");molecules_container.writeCCP4Map(e.data.molNo,s);var r=cootModule.FS.readFile(s,{encoding:"binary"});cootModule.FS_unlink(s),postMessage({messageId:e.data.messageId,myTimeStamp:e.data.myTimeStamp,consoleMessage:"Fetched map of map ".concat(e.data.molNo),message:e.data.message,result:{molNo:e.data.molNo,mapData:r.buffer}})}else if("delete_file_name"===e.data.message){var o=cootModule.FS_unlink(e.data.fileName);postMessage({messageId:e.data.messageId,myTimeStamp:e.data.myTimeStamp,messageTag:"result",result:o})}else if("coot_command_list"===e.data.message){var n=e.data.commandList.map((function(a){return doCootCommand(__assign(__assign({},e.data),a))}));postMessage({messageId:e.data.messageId,resultList:n})}"coot_command"===e.data.message&&(o=doCootCommand(e.data),postMessage(o))}; \ No newline at end of file diff --git a/webserver/public/baby-gru/CootWorker.ts b/webapp/public/baby-gru/CootWorker.ts similarity index 73% rename from webserver/public/baby-gru/CootWorker.ts rename to webapp/public/baby-gru/CootWorker.ts index fd5c24dde..a921cbc34 100644 --- a/webserver/public/baby-gru/CootWorker.ts +++ b/webapp/public/baby-gru/CootWorker.ts @@ -359,6 +359,7 @@ const mapMoleculeCentreInfoToJSObject = (mapMoleculeCentreInfo: libcootApi.MapMo updatedCentre.z() ] as [number, number, number], success: mapMoleculeCentreInfo.success, + suggested_radius: mapMoleculeCentreInfo.suggested_radius, suggested_contour_level: mapMoleculeCentreInfo.suggested_contour_level } updatedCentre.delete() @@ -422,7 +423,7 @@ const symmetryToJSData = (symmetryDataPair: libcootApi.PairType , emscriptem.map >) => { +const mmrrccStatsToJSArray = (mmrrccStats: libcootApi.PairType , emscriptem.map >): libcootApi.MMRCCStatsJS => { const parseStats = (stats: emscriptem.map ) => { let result: {resNum: number; insCode: string; modelNumber: number; chainId: string; n: number; correlation: number; }[] = [] const residueSpecs = stats.keys() @@ -458,6 +459,28 @@ const mmrrccStatsToJSArray = (mmrrccStats: libcootApi.PairType ): libcootApi.AtomSpecJS[] => { + let returnResult: libcootApi.AtomSpecJS[] = [] + const atomsSize = atomSpecs.size() + for (let ic = 0; ic < atomsSize; ic++) { + const atom = atomSpecs.get(ic) + returnResult.push({ + chain_id: atom.chain_id, + res_no: atom.res_no, + ins_code: atom.ins_code, + atom_name: atom.atom_name, + alt_conf: atom.alt_conf, + int_user_data: atom.int_user_data, + float_user_data: atom.float_user_data, + string_user_data: atom.string_user_data, + model_number: atom.model_number + }) + atom.delete() + } + atomSpecs.delete() + return returnResult +} + const residueSpecToJSArray = (residueSpecs: emscriptem.vector ): libcootApi.ResidueSpecJS[] => { let returnResult: { resNum: number; insCode: string; modelNumber: number; chainId: string; }[] = [] const residuesSize = residueSpecs.size() @@ -604,6 +627,48 @@ const interestingPlaceDataToJSArray = (interestingPlaceData: emscriptem.vector { + const histogramCounts = histogramInfo.counts + const counts = intArrayToJSArray(histogramCounts) + const result: libcootApi.HistogramInfoJS = { + counts: counts, + bin_width: histogramInfo.bin_width, + base: histogramInfo.base + } + return result +} + +const autoReadMtzInfoVectToJSArray = (autoReadMtzInfoArray: emscriptem.vector ): libcootApi.AutoReadMtzInfoJS[] => { + let returnResult: {idx: number; + F: string; + phi: string; + w: string; + F_obs: string; + sigF_obs: string; + Rfree: string; + weights_used: boolean; + }[] = [] + + const autoReadMtzInfoArraySize = autoReadMtzInfoArray.size() + for(let i = 0; i < autoReadMtzInfoArraySize; i++) { + const autoReadMtzInfo = autoReadMtzInfoArray.get(i) + returnResult.push({ + idx: autoReadMtzInfo.idx, + F: autoReadMtzInfo.F, + phi: autoReadMtzInfo.phi, + w: autoReadMtzInfo.w, + Rfree: autoReadMtzInfo.Rfree, + F_obs: autoReadMtzInfo.F_obs, + sigF_obs: autoReadMtzInfo.sigF_obs, + weights_used: autoReadMtzInfo.weights_used, + }) + autoReadMtzInfo.delete() + } + autoReadMtzInfoArray.delete() + + return returnResult +} + const ramachandranDataToJSArray = (ramachandraData: emscriptem.vector , chainID: string): libcootApi.RamaDataJS[] => { let returnResult: { chainId: string; insCode: string; seqNum: number; restype: string; isOutlier: boolean; phi: number; psi: number; is_pre_pro: boolean; }[] = []; const ramachandraDataSize = ramachandraData.size() @@ -664,15 +729,6 @@ const simpleMeshToLineMeshData = (simpleMesh: libcootApi.SimpleMeshT, normalLigh } -const read_pdb = (coordData: string, name: string) => { - const theGuid = guid() - cootModule.FS_createDataFile(".", `${theGuid}.pdb`, coordData, true, true); - const tempFilename = `./${theGuid}.pdb` - const molNo = molecules_container.read_pdb(tempFilename) - cootModule.FS_unlink(tempFilename) - return molNo -} - const auto_open_mtz = (mtzData: ArrayBufferLike) => { const theGuid = guid() const asUint8Array = new Uint8Array(mtzData) @@ -683,24 +739,6 @@ const auto_open_mtz = (mtzData: ArrayBufferLike) => { return result } -const read_dictionary = (coordData: string, associatedMolNo: number) => { - const theGuid = guid() - cootModule.FS_createDataFile(".", `${theGuid}.cif`, coordData, true, true); - const tempFilename = `./${theGuid}.cif` - const returnVal = molecules_container.import_cif_dictionary(tempFilename, associatedMolNo) - cootModule.FS_unlink(tempFilename) - return returnVal -} - -const replace_molecule_by_model_from_file = (imol: number, coordData: string) => { - const theGuid = guid() - const tempFilename = `./${theGuid}.pdb` - cootModule.FS_createDataFile(".", tempFilename, coordData, true, true) - const result = molecules_container.replace_molecule_by_model_from_file(imol, tempFilename) - cootModule.FS_unlink(tempFilename) - return result -} - const replace_map_by_mtz_from_file = (imol: number, mtzData: ArrayBufferLike, selectedColumns: { F: string; PHI: string; }) => { const theGuid = guid() const tempFilename = `./${theGuid}.mtz` @@ -760,43 +798,182 @@ const associate_data_mtz_file_with_map = (iMol: number, mtzData: { data: ArrayBu const read_ccp4_map = (mapData: ArrayBufferLike, name: string, isDiffMap: boolean) => { const theGuid = guid() const asUint8Array = new Uint8Array(mapData) - cootModule.FS_createDataFile(".", `${theGuid}.map`, asUint8Array, true, true); - const tempFilename = `./${theGuid}.map` + let fileExtension = '' + if (name.endsWith('.map.gz')) { + fileExtension = 'map.gz' + } else if (name.endsWith('.mrc.gz')) { + fileExtension = 'mrc.gz' + } + cootModule.FS_createDataFile(".", `${theGuid}${fileExtension}`, asUint8Array, true, true); + const tempFilename = `./${theGuid}${fileExtension}` const read_map_args: [string, boolean] = [tempFilename, isDiffMap] const molNo = molecules_container.read_ccp4_map(...read_map_args) cootModule.FS_unlink(tempFilename) return molNo } -const doColourTest = (imol: number) => { - console.log('DEBUG: Start test...') - - const colours = { - 0: { cid: '//A/1-10/', rgb: [255., 0., 0.] }, - 1: { cid: '//A/11-20/', rgb: [0., 255., 0.] }, - 2: { cid: '//A/21-30/', rgb: [0., 0., 255.] }, - } - +const setUserDefinedBondColours = (imol: number, colours: { cid: string; rgb: [number, number, number] }[], applyColourToNonCarbonAtoms: boolean = false) => { let colourMap = new cootModule.MapIntFloat3() - for (const key in Object.keys(colours)) { - colourMap[key] = colours[key].rgb - } - let indexedResiduesVec = new cootModule.VectorStringUInt_pair() - for (const key in Object.keys(colours)) { - const i = { first: colours[key].cid, second: parseInt(key) } + + colours.forEach((colour, index) => { + colourMap.set(index + 51, colour.rgb) + const i = { first: colour.cid, second: index + 51 } indexedResiduesVec.push_back(i) - } + }) - console.log('DEBUG: Running molecules_container.set_user_defined_bond_colours') molecules_container.set_user_defined_bond_colours(imol, colourMap) - console.log('DEBUG: Running molecules_container.set_user_defined_atom_colour_by_residue') - molecules_container.set_user_defined_atom_colour_by_residue(imol, indexedResiduesVec) + molecules_container.set_user_defined_atom_colour_by_selection(imol, indexedResiduesVec, applyColourToNonCarbonAtoms) indexedResiduesVec.delete() colourMap.delete() } +const doCootCommand = (messageData: { + myTimeStamp: number; + chainID?: string; + messageId?: string; + message: string; + returnType: string; + command: string; + commandArgs: any[]; + }) => { + + const { returnType, command, commandArgs, messageId, myTimeStamp, message } = messageData + + try { + + let cootResult + switch (command) { + case 'shim_new_positions_for_residue_atoms': + cootResult = new_positions_for_residue_atoms(...commandArgs as [number, libcootApi.AtomInfo[][]]) + break + case 'shim_read_mtz': + cootResult = read_mtz(...commandArgs as [ArrayBufferLike, string, { F: string; PHI: string; isDifference: boolean; }]) + break + case 'shim_auto_open_mtz': + cootResult = auto_open_mtz(...commandArgs as [ArrayBuffer]) + break + case 'shim_read_ccp4_map': + cootResult = read_ccp4_map(...commandArgs as [ArrayBuffer, string, boolean]) + break + case 'shim_associate_data_mtz_file_with_map': + cootResult = associate_data_mtz_file_with_map(...commandArgs as [number, { data: ArrayBufferLike; fileName: string; }, string, string, string]) + break + case 'shim_replace_map_by_mtz_from_file': + cootResult = replace_map_by_mtz_from_file(...commandArgs as [number, ArrayBufferLike, { F: string; PHI: string; }]) + break + case 'shim_set_bond_colours': + cootResult = setUserDefinedBondColours(...commandArgs as [number, { cid: string; rgb: [number, number, number] }[], boolean]) + break + default: + cootResult = molecules_container[command](...commandArgs) + break + } + + let returnResult; + switch (returnType) { + case 'instanced_mesh_perm': + returnResult = instancedMeshToMeshData(cootResult, true) + break; + case 'histogram_info_t': + returnResult = histogramInfoToJSData(cootResult) + break + case 'symmetry': + returnResult = symmetryToJSData(cootResult) + break; + case 'mmrrcc_stats': + returnResult = mmrrccStatsToJSArray(cootResult) + break; + case 'colour_rules': + returnResult = colourRulesToJSArray(cootResult) + break; + case 'instanced_mesh_perfect_spheres': + returnResult = instancedMeshToMeshData(cootResult, false, true) + break; + case 'instanced_mesh': + returnResult = instancedMeshToMeshData(cootResult, false, false, 5) + break; + case 'mesh_perm': + returnResult = simpleMeshToMeshData(cootResult, true) + break; + case 'mesh': + returnResult = simpleMeshToMeshData(cootResult) + break; + case 'lit_lines_mesh': + returnResult = simpleMeshToLineMeshData(cootResult, true) + break; + case 'lines_mesh': + returnResult = simpleMeshToLineMeshData(cootResult, false) + break; + case 'float_array': + returnResult = floatArrayToJSArray(cootResult) + break; + case 'int_array': + returnResult = intArrayToJSArray(cootResult) + break; + case 'auto_read_mtz_info_array': + returnResult = autoReadMtzInfoVectToJSArray(cootResult) + break; + case 'map_molecule_centre_info_t': + returnResult = mapMoleculeCentreInfoToJSObject(cootResult) + break; + case 'string_array': + returnResult = stringArrayToJSArray(cootResult) + break; + case 'residue_specs': + returnResult = residueSpecToJSArray(cootResult) + break; + case 'atom_specs': + returnResult = atomSpecToJSArray(cootResult) + break; + case 'ramachandran_data': + returnResult = ramachandranDataToJSArray(cootResult, messageData.chainID as string) + break; + case 'validation_data': + returnResult = validationDataToJSArray(cootResult, messageData.chainID) + break; + case 'interesting_places_data': + returnResult = interestingPlaceDataToJSArray(cootResult) + break; + case 'superpose_results': + returnResult = SuperposeResultsToJSArray(cootResult) + break + case 'generic_3d_lines_bonds_box': + returnResult = linesBoxToJSArray(cootResult) + break; + case 'vector_hbond': + returnResult = vectorHBondToJSArray(cootResult) + break; + case 'status_instanced_mesh_pair': + returnResult = { status: cootResult.first, mesh: instancedMeshToMeshData(cootResult.second, false, false, 5) } + break; + case 'void': + returnResult = null + break + case 'status': + default: + returnResult = cootResult + break; + } + + return { + messageId, messageSendTime: Date.now(), command: command, + consoleMessage: `Completed ${command} in ${Date.now() - myTimeStamp} ms`, + result: { status: 'Completed', result: returnResult } + } + } + + catch (err) { + console.log(err) + return { + messageId, myTimeStamp, message, + consoleMessage: `EXCEPTION RAISED IN ${command}, ${err}`, + result: { status: 'Exception' } + } + } +} + onmessage = function (e) { if (e.data.message === 'CootInitialize') { createRSRModule({ @@ -836,28 +1013,6 @@ onmessage = function (e) { }); } - else if (e.data.message === 'get_atoms') { - const theGuid = guid() - const tempFilename = `./${theGuid}.pdb` - if (e.data.format === 'pdb') { - molecules_container.writePDBASCII(e.data.molNo, tempFilename) - } else if (e.data.format === 'mmcif') { - molecules_container.writeCIFASCII(e.data.molNo, tempFilename) - } else { - console.log(`Unrecognised format... ${e.data.format}`) - } - - const pdbData = cootModule.FS.readFile(tempFilename, { encoding: 'utf8' }); - cootModule.FS_unlink(tempFilename) - postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - consoleMessage: `Fetched coordinates of molecule ${e.data.molNo}`, - message: e.data.message, - result: { molNo: e.data.molNo, pdbData: pdbData } - }) - } - else if (e.data.message === 'get_mtz_data') { const mtzData = cootModule.FS.readFile(e.data.fileName, { encoding: 'binary' }); postMessage({ @@ -885,70 +1040,8 @@ onmessage = function (e) { }) } - else if (e.data.message === 'read_mtz') { - try { - const theGuid = guid() - cootModule.FS_createDataFile(".", `${theGuid}.mtz`, e.data.data, true, true, true); - const tempFilename = `./${theGuid}.mtz` - const molNo = molecules_container.read_mtz(tempFilename, 'FWT', 'PHWT', "", false, false) - cootModule.FS_unlink(tempFilename) - postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - consoleMessage: `Read map MTZ as molecule ${molNo}`, - message: e.data.message, - result: { molNo: molNo, name: e.data.name } - }) - } - catch (err) { - print(err) - } - } - - else if (e.data.message === 'get_rama') { - const theGuid = guid() - const tempFilename = `./${theGuid}.pdb` - molecules_container.writePDBASCII(e.data.molNo, tempFilename) - const result = cootModule.getRamachandranData(tempFilename, e.data.chainId); - cootModule.FS_unlink(tempFilename) - let resInfo: { - chainId: string; - insCode: string; - seqNum: number; - restype: string; - phi: number; - psi: number; - isOutlier: boolean; - is_pre_pro: boolean; - }[] = []; - for (let ir = 0; ir < result.size(); ir++) { - const cppres = result.get(ir); - //TODO - Is there a nicer way to do this? - const jsres = { chainId: cppres.chainId, insCode: cppres.insCode, seqNum: cppres.seqNum, restype: cppres.restype, phi: cppres.phi, psi: cppres.psi, isOutlier: cppres.isOutlier, is_pre_pro: cppres.is_pre_pro }; - resInfo.push(jsres); - } - - postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - messageTag: "result", - result: resInfo, - }) - } - - else if (e.data.message === 'copy_fragment') { - const newmolNo = molecules_container.copy_fragment_using_residue_range(e.data.molNo, e.data.chainId, e.data.res_no_start, e.data.res_no_end) - - postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - messageTag: "result", - result: newmolNo, - }) - } - - else if (e.data.message === 'delete') { - const result = molecules_container.close_molecule(e.data.molNo) + else if (e.data.message === 'delete_file_name') { + const result = cootModule.FS_unlink(e.data.fileName) postMessage({ messageId: e.data.messageId, @@ -956,175 +1049,16 @@ onmessage = function (e) { messageTag: "result", result: result, }) - } - - else if (e.data.message === 'delete_file_name') { - const result = cootModule.FS_unlink(e.data.fileName) + } else if (e.data.message === 'coot_command_list') { + const resultList = e.data.commandList.map(command => doCootCommand({...e.data, ...command})) postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - messageTag: "result", - result: result, + messageId: e.data.messageId, resultList }) } if (e.data.message === 'coot_command') { - const { returnType, command, commandArgs, messageId } = e.data - try { - - const timeMainThreadToWorker = `Message from main thread to worker took ${Date.now() - e.data.myTimeStamp} ms (${command}) - (${messageId.slice(0, 5)})` - - let startTime = new Date() - - /* A debug message to show tht commands are reachng CootWorker - postMessage({ consoleMessage: `Received ${command} with args ${commandArgs}` }) - */ - - /* Here a block of "shims" - * over time want to reduce these to none - */ - let cootResult - if (command === 'shim_read_pdb') { - cootResult = read_pdb(...commandArgs as [string, string]) - } - else if (command === 'shim_new_positions_for_residue_atoms') { - cootResult = new_positions_for_residue_atoms(...commandArgs as [number, libcootApi.AtomInfo[][]]) - } - else if (command === 'shim_read_mtz') { - cootResult = read_mtz(...commandArgs as [ArrayBufferLike, string, { F: string; PHI: string; isDifference: boolean; }]) - } - else if (command === 'shim_auto_open_mtz') { - cootResult = auto_open_mtz(...commandArgs as [ArrayBuffer]) - } - else if (command === 'shim_read_ccp4_map') { - cootResult = read_ccp4_map(...commandArgs as [ArrayBuffer, string, boolean]) - } - else if (command === 'shim_read_dictionary') { - cootResult = read_dictionary(...commandArgs as [string, number]) - } - else if (command === 'shim_associate_data_mtz_file_with_map') { - cootResult = associate_data_mtz_file_with_map(...commandArgs as [number, { data: ArrayBufferLike; fileName: string; }, string, string, string]) - } - else if (command === 'shim_replace_molecule_by_model_from_file') { - cootResult = replace_molecule_by_model_from_file(...commandArgs as [number, string]) - } - else if (command === 'shim_replace_map_by_mtz_from_file') { - cootResult = replace_map_by_mtz_from_file(...commandArgs as [number, ArrayBufferLike, { F: string; PHI: string; }]) - } - else if (command === 'shim_do_colour_test') { - cootResult = doColourTest(...commandArgs as [number]) - } - else if (command === 'shim_smiles_to_pdb') { - cootResult = cootModule.SmilesToPDB(...commandArgs as [string, string, number, number]) - } - else { - cootResult = molecules_container[command](...commandArgs) - } - - let endTime = new Date() - // @ts-ignore - let timeDiff = endTime - startTime - const timelibcootAPI = `libcootAPI command ${command} took ${timeDiff} ms - (${messageId.slice(0, 5)})` - let returnResult; - startTime = new Date() - - switch (returnType) { - case 'instanced_mesh_perm': - returnResult = instancedMeshToMeshData(cootResult, true) - break; - case 'symmetry': - returnResult = symmetryToJSData(cootResult) - break; - case 'mmrrcc_stats': - returnResult = mmrrccStatsToJSArray(cootResult) - break; - case 'colour_rules': - returnResult = colourRulesToJSArray(cootResult) - break; - case 'instanced_mesh_perfect_spheres': - returnResult = instancedMeshToMeshData(cootResult, false, true) - break; - case 'instanced_mesh': - returnResult = instancedMeshToMeshData(cootResult, false, false, 5) - break; - case 'mesh_perm': - returnResult = simpleMeshToMeshData(cootResult, true) - break; - case 'mesh': - returnResult = simpleMeshToMeshData(cootResult) - break; - case 'lit_lines_mesh': - returnResult = simpleMeshToLineMeshData(cootResult, true) - break; - case 'lines_mesh': - returnResult = simpleMeshToLineMeshData(cootResult, false) - break; - case 'float_array': - returnResult = floatArrayToJSArray(cootResult) - break; - case 'int_array': - returnResult = intArrayToJSArray(cootResult) - break; - case 'map_molecule_centre_info_t': - returnResult = mapMoleculeCentreInfoToJSObject(cootResult) - break; - case 'string_array': - returnResult = stringArrayToJSArray(cootResult) - break; - case 'residue_specs': - returnResult = residueSpecToJSArray(cootResult) - break; - case 'ramachandran_data': - returnResult = ramachandranDataToJSArray(cootResult, e.data.chainID) - break; - case 'validation_data': - returnResult = validationDataToJSArray(cootResult, e.data.chainID) - break; - case 'interesting_places_data': - returnResult = interestingPlaceDataToJSArray(cootResult) - break; - case 'superpose_results': - returnResult = SuperposeResultsToJSArray(cootResult) - break - case 'generic_3d_lines_bonds_box': - returnResult = linesBoxToJSArray(cootResult) - break; - case 'vector_hbond': - returnResult = vectorHBondToJSArray(cootResult) - break; - case 'status_instanced_mesh_pair': - returnResult = { status: cootResult.first, mesh: instancedMeshToMeshData(cootResult.second, false, false, 5) } - break; - case 'status': - default: - returnResult = cootResult - break; - } - - endTime = new Date() - // @ts-ignore - timeDiff = endTime - startTime - const timeconvertingWASMJS = `conversion of output of ${command} to JS data took ${timeDiff} ms - (${messageId.slice(0, 5)})` - - postMessage({ - timelibcootAPI, timeconvertingWASMJS, timeMainThreadToWorker, - messageId, messageSendTime: Date.now(), - consoleMessage: `Completed ${command} in ${Date.now() - e.data.myTimeStamp} ms`, - result: { status: 'Completed', result: returnResult } - }) - } - - catch (err) { - console.log(err) - postMessage({ - messageId: e.data.messageId, - myTimeStamp: e.data.myTimeStamp, - message: e.data.message, - consoleMessage: `EXCEPTION RAISED IN ${command}, ${err}`, - result: { status: 'Exception' } - }) - } + const result = doCootCommand(e.data) + postMessage(result) } - } diff --git a/webapp/public/baby-gru/_darkly.css b/webapp/public/baby-gru/_darkly.css new file mode 100644 index 000000000..daca156a4 --- /dev/null +++ b/webapp/public/baby-gru/_darkly.css @@ -0,0 +1,12 @@ +@charset "UTF-8";/*! + * Bootswatch v5.2.2 (https://bootswatch.com) + * Theme: darkly + * Copyright 2012-2022 Thomas Park + * Licensed under MIT + * Based on Bootstrap +*//*! + * Bootstrap v5.2.2 (https://getbootstrap.com/) + * Copyright 2011-2022 The Bootstrap Authors + * Copyright 2011-2022 Twitter, Inc. + * Licensed under MIT (https://github.com/twbs/bootstrap/blob/main/LICENSE) + */@import 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.btn-close{position:absolute;top:0;right:0;z-index:2;padding:1.25rem 1rem}.alert-primary{--bs-alert-color:#21364c;--bs-alert-bg:#d7dee5;--bs-alert-border-color:#c3ced9}.alert-primary .alert-link{color:#1a2b3d}.alert-secondary{--bs-alert-color:#292929;--bs-alert-bg:#dadada;--bs-alert-border-color:#c7c7c7}.alert-secondary .alert-link{color:#212121}.alert-success{--bs-alert-color:#007154;--bs-alert-bg:#ccf2e8;--bs-alert-border-color:#b3ebdd}.alert-success .alert-link{color:#005a43}.alert-info{--bs-alert-color:#1f5b83;--bs-alert-bg:#d6eaf8;--bs-alert-border-color:#c2e0f4}.alert-info .alert-link{color:#194969}.alert-warning{--bs-alert-color:#925e0b;--bs-alert-bg:#fdebd0;--bs-alert-border-color:#fbe1b8}.alert-warning .alert-link{color:#754b09}.alert-danger{--bs-alert-color:#8b2e24;--bs-alert-bg:#fadbd8;--bs-alert-border-color:#f8c9c5}.alert-danger .alert-link{color:#6f251d}.alert-light{--bs-alert-color:#686d71;--bs-alert-bg:#eff0f2;--bs-alert-border-color:#e6e9eb}.alert-light 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(min-width:576px){.list-group-horizontal-sm{flex-direction:row}.list-group-horizontal-sm>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-sm>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-sm>.list-group-item.active{margin-top:0}.list-group-horizontal-sm>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-sm>.list-group-item+.list-group-item.active{margin-left:calc(-1 * var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media (min-width:768px){.list-group-horizontal-md{flex-direction:row}.list-group-horizontal-md>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-md>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-md>.list-group-item.active{margin-top:0}.list-group-horizontal-md>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-md>.list-group-item+.list-group-item.active{margin-left:calc(-1 * var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media (min-width:992px){.list-group-horizontal-lg{flex-direction:row}.list-group-horizontal-lg>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-lg>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-lg>.list-group-item.active{margin-top:0}.list-group-horizontal-lg>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-lg>.list-group-item+.list-group-item.active{margin-left:calc(-1 * var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media (min-width:1200px){.list-group-horizontal-xl{flex-direction:row}.list-group-horizontal-xl>.list-group-item:first-child:not(:last-child){border-bottom-left-radius:var(--bs-list-group-border-radius);border-top-right-radius:0}.list-group-horizontal-xl>.list-group-item:last-child:not(:first-child){border-top-right-radius:var(--bs-list-group-border-radius);border-bottom-left-radius:0}.list-group-horizontal-xl>.list-group-item.active{margin-top:0}.list-group-horizontal-xl>.list-group-item+.list-group-item{border-top-width:var(--bs-list-group-border-width);border-left-width:0}.list-group-horizontal-xl>.list-group-item+.list-group-item.active{margin-left:calc(-1 * var(--bs-list-group-border-width));border-left-width:var(--bs-list-group-border-width)}}@media 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var(--bs-list-group-border-width)}.list-group-flush>.list-group-item:last-child{border-bottom-width:0}.list-group-item-primary{color:#21364c;background-color:#d7dee5}.list-group-item-primary.list-group-item-action:focus,.list-group-item-primary.list-group-item-action:hover{color:#21364c;background-color:#c2c8ce}.list-group-item-primary.list-group-item-action.active{color:#fff;background-color:#21364c;border-color:#21364c}.list-group-item-secondary{color:#292929;background-color:#dadada}.list-group-item-secondary.list-group-item-action:focus,.list-group-item-secondary.list-group-item-action:hover{color:#292929;background-color:#c4c4c4}.list-group-item-secondary.list-group-item-action.active{color:#fff;background-color:#292929;border-color:#292929}.list-group-item-success{color:#007154;background-color:#ccf2e8}.list-group-item-success.list-group-item-action:focus,.list-group-item-success.list-group-item-action:hover{color:#007154;background-color:#b8dad1}.list-group-item-success.list-group-item-action.active{color:#fff;background-color:#007154;border-color:#007154}.list-group-item-info{color:#1f5b83;background-color:#d6eaf8}.list-group-item-info.list-group-item-action:focus,.list-group-item-info.list-group-item-action:hover{color:#1f5b83;background-color:#c1d3df}.list-group-item-info.list-group-item-action.active{color:#fff;background-color:#1f5b83;border-color:#1f5b83}.list-group-item-warning{color:#925e0b;background-color:#fdebd0}.list-group-item-warning.list-group-item-action:focus,.list-group-item-warning.list-group-item-action:hover{color:#925e0b;background-color:#e4d4bb}.list-group-item-warning.list-group-item-action.active{color:#fff;background-color:#925e0b;border-color:#925e0b}.list-group-item-danger{color:#8b2e24;background-color:#fadbd8}.list-group-item-danger.list-group-item-action:focus,.list-group-item-danger.list-group-item-action:hover{color:#8b2e24;background-color:#e1c5c2}.list-group-item-danger.list-group-item-action.active{color:#fff;background-color:#8b2e24;border-color:#8b2e24}.list-group-item-light{color:#686d71;background-color:#eff0f2}.list-group-item-light.list-group-item-action:focus,.list-group-item-light.list-group-item-action:hover{color:#686d71;background-color:#d7d8da}.list-group-item-light.list-group-item-action.active{color:#fff;background-color:#686d71;border-color:#686d71}.list-group-item-dark{color:#1d1d1d;background-color:#d6d6d6}.list-group-item-dark.list-group-item-action:focus,.list-group-item-dark.list-group-item-action:hover{color:#1d1d1d;background-color:#c1c1c1}.list-group-item-dark.list-group-item-action.active{color:#fff;background-color:#1d1d1d;border-color:#1d1d1d}.btn-close{box-sizing:content-box;width:1em;height:1em;padding:.25em 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var(--bs-accordion-border-color)}.accordion-button:not(.collapsed)::after{background-image:var(--bs-accordion-btn-active-icon);transform:var(--bs-accordion-btn-icon-transform)}.accordion-button::after{flex-shrink:0;width:var(--bs-accordion-btn-icon-width);height:var(--bs-accordion-btn-icon-width);margin-left:auto;content:"";background-image:var(--bs-accordion-btn-icon);background-repeat:no-repeat;background-size:var(--bs-accordion-btn-icon-width);transition:var(--bs-accordion-btn-icon-transition)}@media (prefers-reduced-motion:reduce){.accordion-button::after{transition:none}}.accordion-button:hover{z-index:2}.accordion-button:focus{z-index:3;border-color:var(--bs-accordion-btn-focus-border-color);outline:0;box-shadow:var(--bs-accordion-btn-focus-box-shadow)}.accordion-header{margin-bottom:0}.accordion-item{color:var(--bs-accordion-color);background-color:var(--bs-accordion-bg);border:var(--bs-accordion-border-width) solid var(--bs-accordion-border-color)}.accordion-item:first-of-type{border-top-left-radius:var(--bs-accordion-border-radius);border-top-right-radius:var(--bs-accordion-border-radius)}.accordion-item:first-of-type .accordion-button{border-top-left-radius:var(--bs-accordion-inner-border-radius);border-top-right-radius:var(--bs-accordion-inner-border-radius)}.accordion-item:not(:first-of-type){border-top:0}.accordion-item:last-of-type{border-bottom-right-radius:var(--bs-accordion-border-radius);border-bottom-left-radius:var(--bs-accordion-border-radius)}.accordion-item:last-of-type .accordion-button.collapsed{border-bottom-right-radius:var(--bs-accordion-inner-border-radius);border-bottom-left-radius:var(--bs-accordion-inner-border-radius)}.accordion-item:last-of-type .accordion-collapse{border-bottom-right-radius:var(--bs-accordion-border-radius);border-bottom-left-radius:var(--bs-accordion-border-radius)}.accordion-body{padding:var(--bs-accordion-body-padding-y) 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"/")}.breadcrumb-item.active{color:var(--bs-breadcrumb-item-active-color)}.pagination{--bs-pagination-padding-x:0.75rem;--bs-pagination-padding-y:0.375rem;--bs-pagination-font-size:1rem;--bs-pagination-color:#fff;--bs-pagination-bg:#18bc9c;--bs-pagination-border-width:0;--bs-pagination-border-color:transparent;--bs-pagination-border-radius:0.375rem;--bs-pagination-hover-color:#fff;--bs-pagination-hover-bg:#0f7864;--bs-pagination-hover-border-color:transparent;--bs-pagination-focus-color:var(--bs-link-hover-color);--bs-pagination-focus-bg:#ecf0f1;--bs-pagination-focus-box-shadow:0 0 0 0.25rem rgba(44, 62, 80, 0.25);--bs-pagination-active-color:#fff;--bs-pagination-active-bg:#0f7864;--bs-pagination-active-border-color:transparent;--bs-pagination-disabled-color:#ecf0f1;--bs-pagination-disabled-bg:#3be6c4;--bs-pagination-disabled-border-color:transparent;display:flex;padding-left:0;list-style:none}.page-link{position:relative;display:block;padding:var(--bs-pagination-padding-y) var(--bs-pagination-padding-x);font-size:var(--bs-pagination-font-size);color:var(--bs-pagination-color);text-decoration:none;background-color:var(--bs-pagination-bg);border:var(--bs-pagination-border-width) solid var(--bs-pagination-border-color);transition:color .15s ease-in-out,background-color .15s ease-in-out,border-color .15s ease-in-out,box-shadow .15s ease-in-out}@media (prefers-reduced-motion:reduce){.page-link{transition:none}}.page-link:hover{z-index:2;color:var(--bs-pagination-hover-color);background-color:var(--bs-pagination-hover-bg);border-color:var(--bs-pagination-hover-border-color)}.page-link:focus{z-index:3;color:var(--bs-pagination-focus-color);background-color:var(--bs-pagination-focus-bg);outline:0;box-shadow:var(--bs-pagination-focus-box-shadow)}.active>.page-link,.page-link.active{z-index:3;color:var(--bs-pagination-active-color);background-color:var(--bs-pagination-active-bg);border-color:var(--bs-pagination-active-border-color)}.disabled>.page-link,.page-link.disabled{color:var(--bs-pagination-disabled-color);pointer-events:none;background-color:var(--bs-pagination-disabled-bg);border-color:var(--bs-pagination-disabled-border-color)}.page-item:not(:first-child) .page-link{margin-left:0}.page-item:first-child .page-link{border-top-left-radius:var(--bs-pagination-border-radius);border-bottom-left-radius:var(--bs-pagination-border-radius)}.page-item:last-child .page-link{border-top-right-radius:var(--bs-pagination-border-radius);border-bottom-right-radius:var(--bs-pagination-border-radius)}.pagination-lg{--bs-pagination-padding-x:1.5rem;--bs-pagination-padding-y:0.75rem;--bs-pagination-font-size:1.25rem;--bs-pagination-border-radius:0.5rem}.pagination-sm{--bs-pagination-padding-x:0.5rem;--bs-pagination-padding-y:0.25rem;--bs-pagination-font-size:0.875rem;--bs-pagination-border-radius:0.25rem}.badge{--bs-badge-padding-x:0.65em;--bs-badge-padding-y:0.35em;--bs-badge-font-size:0.75em;--bs-badge-font-weight:700;--bs-badge-color:#fff;--bs-badge-border-radius:0.375rem;display:inline-block;padding:var(--bs-badge-padding-y) var(--bs-badge-padding-x);font-size:var(--bs-badge-font-size);font-weight:var(--bs-badge-font-weight);line-height:1;color:var(--bs-badge-color);text-align:center;white-space:nowrap;vertical-align:baseline;border-radius:var(--bs-badge-border-radius)}.badge:empty{display:none}.btn .badge{position:relative;top:-1px}.alert{--bs-alert-bg:transparent;--bs-alert-padding-x:1rem;--bs-alert-padding-y:1rem;--bs-alert-margin-bottom:1rem;--bs-alert-color:inherit;--bs-alert-border-color:transparent;--bs-alert-border:1px solid var(--bs-alert-border-color);--bs-alert-border-radius:0.375rem;position:relative;padding:var(--bs-alert-padding-y) var(--bs-alert-padding-x);margin-bottom:var(--bs-alert-margin-bottom);color:var(--bs-alert-color);background-color:var(--bs-alert-bg);border:var(--bs-alert-border);border-radius:var(--bs-alert-border-radius)}.alert-heading{color:inherit}.alert-link{font-weight:700}.alert-dismissible{padding-right:3rem}.alert-dismissible .btn-close{position:absolute;top:0;right:0;z-index:2;padding:1.25rem 1rem}.alert-primary{--bs-alert-color:#1a2530;--bs-alert-bg:#d5d8dc;--bs-alert-border-color:#c0c5cb}.alert-primary .alert-link{color:#151e26}.alert-secondary{--bs-alert-color:#596364;--bs-alert-bg:#eaeded;--bs-alert-border-color:#dfe4e4}.alert-secondary .alert-link{color:#474f50}.alert-success{--bs-alert-color:#0e715e;--bs-alert-bg:#d1f2eb;--bs-alert-border-color:#baebe1}.alert-success .alert-link{color:#0b5a4b}.alert-info{--bs-alert-color:#1f5b83;--bs-alert-bg:#d6eaf8;--bs-alert-border-color:#c2e0f4}.alert-info .alert-link{color:#194969}.alert-warning{--bs-alert-color:#925e0b;--bs-alert-bg:#fdebd0;--bs-alert-border-color:#fbe1b8}.alert-warning .alert-link{color:#754b09}.alert-danger{--bs-alert-color:#8b2e24;--bs-alert-bg:#fadbd8;--bs-alert-border-color:#f8c9c5}.alert-danger .alert-link{color:#6f251d}.alert-light{--bs-alert-color:#8e9091;--bs-alert-bg:#fbfcfc;--bs-alert-border-color:#f9fbfb}.alert-light 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of file diff --git a/webserver/public/baby-gru/monomers/a/A.cif b/webapp/public/baby-gru/monomers/a/A.cif similarity index 100% rename from webserver/public/baby-gru/monomers/a/A.cif rename to webapp/public/baby-gru/monomers/a/A.cif diff --git a/webserver/public/baby-gru/monomers/a/ALA.cif b/webapp/public/baby-gru/monomers/a/ALA.cif similarity index 100% rename from webserver/public/baby-gru/monomers/a/ALA.cif rename to webapp/public/baby-gru/monomers/a/ALA.cif diff --git a/webserver/public/baby-gru/monomers/a/ARG.cif b/webapp/public/baby-gru/monomers/a/ARG.cif similarity index 100% rename from webserver/public/baby-gru/monomers/a/ARG.cif rename to webapp/public/baby-gru/monomers/a/ARG.cif diff --git a/webserver/public/baby-gru/monomers/a/ASN.cif b/webapp/public/baby-gru/monomers/a/ASN.cif similarity index 100% rename from webserver/public/baby-gru/monomers/a/ASN.cif rename to webapp/public/baby-gru/monomers/a/ASN.cif diff --git a/webserver/public/baby-gru/monomers/a/ASP.cif b/webapp/public/baby-gru/monomers/a/ASP.cif similarity index 100% rename from webserver/public/baby-gru/monomers/a/ASP.cif rename to webapp/public/baby-gru/monomers/a/ASP.cif diff --git a/webapp/public/baby-gru/monomers/b/BMA.cif b/webapp/public/baby-gru/monomers/b/BMA.cif new file mode 100644 index 000000000..6aa7862ea --- /dev/null +++ b/webapp/public/baby-gru/monomers/b/BMA.cif @@ -0,0 +1,193 @@ +# /home/mihaela/Downloads/cifs/BMA_unimodal.cif +# modified by Privateer +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BMA BMA 'BETA-D-MANNOSE ' pyranose 24 12 . + +data_comp_BMA +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BMA C6 C CH2 0 2.375 -0.365 -0.287 +BMA C5 C CH1 0 1.023 -0.058 0.318 +BMA C4 C CH1 0 -0.012 -1.163 0.074 +BMA C3 C CH1 0 -1.385 -0.732 0.578 +BMA C2 C CH1 0 -1.778 0.622 -0.005 +BMA C1 C CH1 0 -0.685 1.654 0.235 +BMA O5 O O2 0 0.565 1.177 -0.284 +BMA O1 O OH1 0 -1.026 2.865 -0.365 +BMA O2 O OH1 0 -2.060 0.520 -1.398 +BMA O3 O OH1 0 -2.369 -1.713 0.243 +BMA O4 O OH1 0 0.398 -2.350 0.748 +BMA O6 O OH1 0 3.310 0.681 -0.033 +BMA H61 H H 0 2.278 -0.484 -1.255 +BMA H62 H H 0 2.718 -1.202 0.090 +BMA H5 H H 0 1.125 0.075 1.291 +BMA H4 H H 0 -0.069 -1.345 -0.894 +BMA H3 H H 0 -1.345 -0.650 1.565 +BMA H2 H H 0 -2.590 0.939 0.458 +BMA H1 H H 0 -0.586 1.799 1.209 +BMA HO1 H H 0 -0.430 3.436 -0.179 +BMA HO2 H H 0 -2.417 1.234 -1.660 +BMA HO3 H H 0 -2.408 -1.795 -0.594 +BMA HO4 H H 0 -0.093 -2.991 0.513 +BMA HO6 H H 0 4.053 0.491 -0.395 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.aromatic +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BMA C6 C5 SINGLE n 1.511 0.0142 1.511 0.0142 +BMA C5 C4 SINGLE n 1.524 0.0200 1.524 0.0200 +BMA C4 C3 SINGLE n 1.520 0.0158 1.520 0.0158 +BMA C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 +BMA C2 C1 SINGLE n 1.516 0.0200 1.516 0.0200 +BMA C1 O5 SINGLE n 1.431 0.0165 1.431 0.0165 +BMA C1 O1 SINGLE n 1.392 0.0200 1.392 0.0200 +BMA C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 +BMA C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 +BMA C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 +BMA C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 +BMA C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 +BMA C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 +BMA C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 +BMA C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 +BMA C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 +BMA C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 +BMA C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 +BMA C1 H1 SINGLE n 1.089 0.0100 0.990 0.0200 +BMA O1 HO1 SINGLE n 0.970 0.0120 0.846 0.0200 +BMA O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 +BMA O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 +BMA O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 +BMA O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BMA C5 C6 O6 111.299 2.09 +BMA C5 C6 H61 109.363 1.50 +BMA C5 C6 H62 109.363 1.50 +BMA O6 C6 H61 109.265 1.50 +BMA O6 C6 H62 109.265 1.50 +BMA H61 C6 H62 108.155 1.50 +BMA C6 C5 C4 112.996 1.59 +BMA C6 C5 O5 106.879 1.50 +BMA C6 C5 H5 109.269 1.50 +BMA C4 C5 O5 109.140 1.86 +BMA C4 C5 H5 108.960 1.50 +BMA O5 C5 H5 109.134 1.50 +BMA C5 C4 C3 110.272 1.76 +BMA C5 C4 O4 109.072 2.07 +BMA C5 C4 H4 109.223 1.50 +BMA C3 C4 O4 110.101 1.97 +BMA C3 C4 H4 109.032 1.50 +BMA O4 C4 H4 109.194 1.50 +BMA C4 C3 C2 110.687 1.67 +BMA C4 C3 O3 110.243 1.88 +BMA C4 C3 H3 108.653 1.50 +BMA C2 C3 O3 109.587 2.09 +BMA C2 C3 H3 108.712 1.50 +BMA O3 C3 H3 108.767 1.50 +BMA C3 C2 C1 111.543 1.84 +BMA C3 C2 O2 111.053 2.62 +BMA C3 C2 H2 108.505 1.50 +BMA C1 C2 O2 109.956 1.70 +BMA C1 C2 H2 107.431 2.02 +BMA O2 C2 H2 108.551 1.50 +BMA C2 C1 O5 110.495 2.07 +BMA C2 C1 O1 109.304 2.75 +BMA C2 C1 H1 109.287 1.97 +BMA O5 C1 O1 110.093 3.00 +BMA O5 C1 H1 108.645 1.60 +BMA O1 C1 H1 108.897 1.73 +BMA C1 O5 C5 113.507 1.73 +BMA C1 O1 HO1 108.606 2.51 +BMA C2 O2 HO2 109.126 2.06 +BMA C3 O3 HO3 108.895 2.41 +BMA C4 O4 HO4 109.564 3.00 +BMA C6 O6 HO6 109.472 2.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BMA tors_12 C4 C5 C6 O6 -179.693008 10.00 3 +BMA tors_11 C5 C6 O6 HO6 -178.897552 10.00 3 +BMA tors_10 O4 C4 C5 C6 64.971329 10.00 3 +BMA tors_9 C6 C5 O5 C1 -176.889603 10.00 3 +BMA tors_8 C5 C4 O4 HO4 -170.481110 10.00 3 +BMA tors_7 O3 C3 C4 O4 -64.442444 10.00 3 +BMA tors_6 O2 C2 C3 O3 -52.116501 10.00 3 +BMA tors_5 C4 C3 O3 HO3 -60.900295 10.00 3 +BMA tors_4 O1 C1 C2 O2 53.323399 10.00 3 +BMA tors_3 C3 C2 O2 HO2 168.871964 10.00 3 +BMA tors_2 O1 C1 O5 C5 177.979019 10.00 3 +BMA tors_1 C2 C1 O1 HO1 176.512375 10.00 3 +BMA ring_1 C5 O5 C1 C2 -60.229843 3.0 1 +BMA ring_2 O5 C1 C2 C3 54.993977 3.0 1 +BMA ring_3 C1 C2 C3 C4 -52.625633 3.0 1 +BMA ring_4 C2 C3 C4 C5 52.694118 3.0 1 +BMA ring_5 C3 C4 C5 O5 -54.989136 3.0 1 +BMA ring_6 C4 C5 O5 C1 60.181309 3.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +BMA chir_1 C5 O5 C4 C6 negative +BMA chir_2 C4 O4 C5 C3 positive +BMA chir_3 C3 O3 C2 C4 positive +BMA chir_4 C2 O2 C1 C3 positive +BMA chir_5 C1 O5 O1 C2 negative + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BMA SMILES ACDLabs 10.04 OC1C(O)C(OC(O)C1O)CO +BMA SMILES_CANONICAL CACTVS 3.341 OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O +BMA SMILES CACTVS 3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O +BMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O +BMA SMILES "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)O)O)O +BMA InChI InChI 1.03 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 +BMA InChIKey InChI 1.03 WQZGKKKJIJFFOK-RWOPYEJCSA-N +BMA ? acedrg 231 "dictionary generator" +BMA ? acedrg_database 11 "data source" +BMA ? rdkit 2017.03.2 "Chemoinformatics tool" +BMA ? refmac5 5.8.0238 "optimization tool" diff --git a/webserver/public/baby-gru/monomers/c/C.cif b/webapp/public/baby-gru/monomers/c/C.cif similarity index 100% rename from webserver/public/baby-gru/monomers/c/C.cif rename to webapp/public/baby-gru/monomers/c/C.cif diff --git a/webserver/public/baby-gru/monomers/c/CIT.cif b/webapp/public/baby-gru/monomers/c/CIT.cif similarity index 100% rename from webserver/public/baby-gru/monomers/c/CIT.cif rename to webapp/public/baby-gru/monomers/c/CIT.cif diff --git a/webserver/public/baby-gru/monomers/c/CYS.cif b/webapp/public/baby-gru/monomers/c/CYS.cif similarity index 100% rename from webserver/public/baby-gru/monomers/c/CYS.cif rename to webapp/public/baby-gru/monomers/c/CYS.cif diff --git a/webserver/public/baby-gru/monomers/d/DA.cif b/webapp/public/baby-gru/monomers/d/DA.cif similarity index 100% rename from webserver/public/baby-gru/monomers/d/DA.cif rename to webapp/public/baby-gru/monomers/d/DA.cif diff --git a/webserver/public/baby-gru/monomers/d/DC.cif b/webapp/public/baby-gru/monomers/d/DC.cif similarity index 100% rename from webserver/public/baby-gru/monomers/d/DC.cif rename to webapp/public/baby-gru/monomers/d/DC.cif diff --git a/webserver/public/baby-gru/monomers/d/DG.cif b/webapp/public/baby-gru/monomers/d/DG.cif similarity index 100% rename from webserver/public/baby-gru/monomers/d/DG.cif rename to webapp/public/baby-gru/monomers/d/DG.cif diff --git a/webserver/public/baby-gru/monomers/d/DT.cif b/webapp/public/baby-gru/monomers/d/DT.cif similarity index 100% rename from webserver/public/baby-gru/monomers/d/DT.cif rename to webapp/public/baby-gru/monomers/d/DT.cif diff --git a/webserver/public/baby-gru/monomers/e/EDO.cif b/webapp/public/baby-gru/monomers/e/EDO.cif similarity index 100% rename from webserver/public/baby-gru/monomers/e/EDO.cif rename to webapp/public/baby-gru/monomers/e/EDO.cif diff --git a/webserver/public/baby-gru/monomers/g/G.cif b/webapp/public/baby-gru/monomers/g/G.cif similarity index 100% rename from webserver/public/baby-gru/monomers/g/G.cif rename to webapp/public/baby-gru/monomers/g/G.cif diff --git a/webserver/public/baby-gru/monomers/g/GLN.cif b/webapp/public/baby-gru/monomers/g/GLN.cif similarity index 100% rename from webserver/public/baby-gru/monomers/g/GLN.cif rename to webapp/public/baby-gru/monomers/g/GLN.cif diff --git a/webserver/public/baby-gru/monomers/g/GLU.cif b/webapp/public/baby-gru/monomers/g/GLU.cif similarity index 100% rename from webserver/public/baby-gru/monomers/g/GLU.cif rename to webapp/public/baby-gru/monomers/g/GLU.cif diff --git a/webserver/public/baby-gru/monomers/g/GLY.cif b/webapp/public/baby-gru/monomers/g/GLY.cif similarity index 100% rename from webserver/public/baby-gru/monomers/g/GLY.cif rename to webapp/public/baby-gru/monomers/g/GLY.cif diff --git a/webserver/public/baby-gru/monomers/g/GOL.cif b/webapp/public/baby-gru/monomers/g/GOL.cif similarity index 100% rename from webserver/public/baby-gru/monomers/g/GOL.cif rename to webapp/public/baby-gru/monomers/g/GOL.cif diff --git a/webserver/public/baby-gru/monomers/h/HIS.cif b/webapp/public/baby-gru/monomers/h/HIS.cif similarity index 100% rename from webserver/public/baby-gru/monomers/h/HIS.cif rename to webapp/public/baby-gru/monomers/h/HIS.cif diff --git a/webserver/public/baby-gru/monomers/h/HOH.cif b/webapp/public/baby-gru/monomers/h/HOH.cif similarity index 100% rename from webserver/public/baby-gru/monomers/h/HOH.cif rename to webapp/public/baby-gru/monomers/h/HOH.cif diff --git a/webserver/public/baby-gru/monomers/i/ILE.cif b/webapp/public/baby-gru/monomers/i/ILE.cif similarity index 100% rename from webserver/public/baby-gru/monomers/i/ILE.cif rename to webapp/public/baby-gru/monomers/i/ILE.cif diff --git a/webserver/public/baby-gru/monomers/l/LEU.cif b/webapp/public/baby-gru/monomers/l/LEU.cif similarity index 100% rename from webserver/public/baby-gru/monomers/l/LEU.cif rename to webapp/public/baby-gru/monomers/l/LEU.cif diff --git a/webserver/public/baby-gru/monomers/l/LYS.cif b/webapp/public/baby-gru/monomers/l/LYS.cif similarity index 100% rename from webserver/public/baby-gru/monomers/l/LYS.cif rename to webapp/public/baby-gru/monomers/l/LYS.cif diff --git a/webapp/public/baby-gru/monomers/m/MAN.cif b/webapp/public/baby-gru/monomers/m/MAN.cif new file mode 100644 index 000000000..5a8cf103a --- /dev/null +++ b/webapp/public/baby-gru/monomers/m/MAN.cif @@ -0,0 +1,211 @@ +# /home/mihaela/Downloads/acedrg243/MAN_unimodal.cif +# modified by Privateer +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MAN MAN 'ALPHA-D-MANNOSE ' pyranose 24 12 . + +data_comp_MAN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MAN C1 C CH1 0 99.646 -29.090 24.205 +MAN C2 C CH1 0 101.110 -29.241 24.626 +MAN C3 C CH1 0 102.073 -28.552 23.660 +MAN C4 C CH1 0 101.787 -28.958 22.221 +MAN C5 C CH1 0 100.318 -28.700 21.878 +MAN C6 C CH2 0 99.944 -29.177 20.492 +MAN O1 O OH1 0 99.156 -27.809 24.498 +MAN O2 O OH1 0 101.423 -30.625 24.763 +MAN O3 O OH1 0 103.421 -28.875 24.003 +MAN O4 O OH1 0 102.621 -28.217 21.331 +MAN O5 O O2 0 99.466 -29.412 22.812 +MAN O6 O OH1 0 98.549 -29.013 20.235 +MAN H1 H H 0 99.116 -29.740 24.731 +MAN H2 H H 0 101.201 -28.814 25.511 +MAN H3 H H 0 101.954 -27.572 23.740 +MAN H4 H H 0 101.978 -29.920 22.116 +MAN H5 H H 0 100.138 -27.731 21.948 +MAN H61 H H 0 100.180 -30.123 20.401 +MAN H62 H H 0 100.454 -28.670 19.826 +MAN HO1 H H 0 99.670 -27.211 24.197 +MAN HO2 H H 0 102.182 -30.702 25.117 +MAN HO3 H H 0 103.939 -28.370 23.574 +MAN HO4 H H 0 102.470 -27.392 21.406 +MAN HO6 H H 0 98.352 -28.189 20.257 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.aromatic +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MAN C1 C2 SINGLE n 1.516 0.0200 1.516 0.0200 +MAN C1 O1 SINGLE n 1.392 0.0200 1.392 0.0200 +MAN C1 O5 SINGLE n 1.431 0.0165 1.431 0.0165 +MAN C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 +MAN C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 +MAN C3 C4 SINGLE n 1.520 0.0158 1.520 0.0158 +MAN C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 +MAN C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 +MAN C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 +MAN C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 +MAN C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 +MAN C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 +MAN C1 H1 SINGLE n 1.089 0.0100 0.990 0.0200 +MAN C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 +MAN C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 +MAN C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 +MAN C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 +MAN C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 +MAN C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 +MAN O1 HO1 SINGLE n 0.970 0.0120 0.846 0.0200 +MAN O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 +MAN O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 +MAN O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 +MAN O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MAN C2 C1 O1 109.304 2.75 +MAN C2 C1 O5 110.495 2.07 +MAN C2 C1 H1 109.287 1.97 +MAN O1 C1 O5 110.093 3.00 +MAN O1 C1 H1 108.897 1.73 +MAN O5 C1 H1 108.645 1.60 +MAN C1 C2 C3 111.543 1.84 +MAN C1 C2 O2 109.956 1.70 +MAN C1 C2 H2 107.431 2.02 +MAN C3 C2 O2 111.053 2.62 +MAN C3 C2 H2 108.505 1.50 +MAN O2 C2 H2 108.551 1.50 +MAN C2 C3 C4 110.687 1.67 +MAN C2 C3 O3 109.587 2.09 +MAN C2 C3 H3 108.712 1.50 +MAN C4 C3 O3 110.243 1.88 +MAN C4 C3 H3 108.653 1.50 +MAN O3 C3 H3 108.767 1.50 +MAN C3 C4 C5 110.272 1.76 +MAN C3 C4 O4 110.101 1.97 +MAN C3 C4 H4 109.032 1.50 +MAN C5 C4 O4 109.072 2.07 +MAN C5 C4 H4 109.223 1.50 +MAN O4 C4 H4 109.194 1.50 +MAN C4 C5 C6 112.996 1.59 +MAN C4 C5 O5 109.140 1.86 +MAN C4 C5 H5 108.960 1.50 +MAN C6 C5 O5 106.879 1.50 +MAN C6 C5 H5 109.269 1.50 +MAN O5 C5 H5 109.134 1.50 +MAN C5 C6 O6 111.299 2.09 +MAN C5 C6 H61 109.363 1.50 +MAN C5 C6 H62 109.363 1.50 +MAN O6 C6 H61 109.265 1.50 +MAN O6 C6 H62 109.265 1.50 +MAN H61 C6 H62 108.155 1.50 +MAN C1 O1 HO1 108.606 2.51 +MAN C2 O2 HO2 109.126 2.06 +MAN C3 O3 HO3 108.895 2.41 +MAN C4 O4 HO4 109.564 3.00 +MAN C1 O5 C5 113.507 1.73 +MAN C6 O6 HO6 109.472 2.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MAN tors_24 C2 C1 O1 HO1 50.983486 10.0 3 +MAN tors_23 O5 C1 O1 HO1 -73.925949 10.0 3 +MAN tors_22 H1 C1 O1 HO1 168.643814 10.0 3 +MAN tors_21 C1 C2 O2 HO2 -170.544846 10.0 3 +MAN tors_20 C3 C2 O2 HO2 64.513573 10.0 3 +MAN tors_19 H2 C2 O2 HO2 -54.279713 10.0 3 +MAN tors_18 C2 C3 O3 HO3 -168.277832 10.0 3 +MAN tors_17 C4 C3 O3 HO3 69.066528 10.0 3 +MAN tors_16 H3 C3 O3 HO3 -49.597984 10.0 3 +MAN tors_15 C3 C4 O4 HO4 -60.737900 10.0 3 +MAN tors_14 C5 C4 O4 HO4 60.616947 10.0 3 +MAN tors_13 H4 C4 O4 HO4 179.877060 10.0 3 +MAN tors_12 C4 C5 C6 O6 175.755936 10.0 3 +MAN tors_11 C4 C5 C6 H61 54.732586 10.0 3 +MAN tors_10 C4 C5 C6 H62 -63.427494 10.0 3 +MAN tors_9 O5 C5 C6 O6 55.092422 10.0 3 +MAN tors_8 O5 C5 C6 H61 -65.930931 10.0 3 +MAN tors_7 O5 C5 C6 H62 175.908997 10.0 3 +MAN tors_6 H5 C5 C6 O6 -62.892609 10.0 3 +MAN tors_5 H5 C5 C6 H61 176.084045 10.0 3 +MAN tors_4 H5 C5 C6 H62 57.923965 10.0 3 +MAN tors_3 C5 C6 O6 HO6 63.068165 10.0 3 +MAN tors_2 H61 C6 O6 HO6 -175.890747 10.0 3 +MAN tors_1 H62 C6 O6 HO6 -57.895977 10.0 3 +MAN ring_1 C5 O5 C1 C2 -53.681667 3.0 1 +MAN ring_2 O5 C1 C2 C3 48.384090 3.0 1 +MAN ring_3 C1 C2 C3 C4 -50.224220 3.0 1 +MAN ring_4 C2 C3 C4 C5 54.215084 3.0 1 +MAN ring_5 C3 C4 C5 O5 -56.747200 3.0 1 +MAN ring_6 C4 C5 O5 C1 58.120335 3.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MAN chir_1 C1 O5 O1 C2 positive +MAN chir_2 C2 O2 C1 C3 positive +MAN chir_3 C3 O3 C2 C4 positive +MAN chir_4 C4 O4 C5 C3 positive +MAN chir_5 C5 O5 C4 C6 negative + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +MAN SMILES ACDLabs 10.04 OC1C(O)C(OC(O)C1O)CO +MAN SMILES_CANONICAL CACTVS 3.341 OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O +MAN SMILES CACTVS 3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O +MAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O +MAN SMILES "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)O)O)O +MAN InChI InChI 1.03 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 +MAN InChIKey InChI 1.03 WQZGKKKJIJFFOK-PQMKYFCFSA-N + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MAN acedrg 243 "dictionary generator" +MAN acedrg_database 11 "data source" +MAN rdkit 2017.03.2 "Chemoinformatics tool" +MAN refmac5 5.8.0238 "optimization tool" diff --git a/webserver/public/baby-gru/monomers/m/MET.cif b/webapp/public/baby-gru/monomers/m/MET.cif similarity index 100% rename from webserver/public/baby-gru/monomers/m/MET.cif rename to webapp/public/baby-gru/monomers/m/MET.cif diff --git a/webserver/public/baby-gru/monomers/m/MSE.cif b/webapp/public/baby-gru/monomers/m/MSE.cif similarity index 100% rename from webserver/public/baby-gru/monomers/m/MSE.cif rename to webapp/public/baby-gru/monomers/m/MSE.cif diff --git a/webserver/public/baby-gru/monomers/n/NA.cif b/webapp/public/baby-gru/monomers/n/NA.cif similarity index 100% rename from webserver/public/baby-gru/monomers/n/NA.cif rename to webapp/public/baby-gru/monomers/n/NA.cif diff --git a/webapp/public/baby-gru/monomers/n/NAG.cif b/webapp/public/baby-gru/monomers/n/NAG.cif new file mode 100644 index 000000000..1e46acca0 --- /dev/null +++ b/webapp/public/baby-gru/monomers/n/NAG.cif @@ -0,0 +1,261 @@ +# /home/mihaela/Downloads/acedrg243/NAG_unimodal.cif +# modified by Privateer +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NAG NAG 'N-ACETYL-D-GLUCOSAMINE ' pyranose 30 15 . + +data_comp_NAG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NAG C1 C CH1 0 7.444 28.102 26.638 +NAG C2 C CH1 0 6.937 29.190 27.588 +NAG C3 C CH1 0 7.568 29.017 28.968 +NAG C4 C CH1 0 7.383 27.593 29.481 +NAG C5 C CH1 0 7.918 26.601 28.449 +NAG C6 C CH2 0 7.696 25.154 28.833 +NAG C7 C C 0 6.278 31.392 26.637 +NAG C8 C CH3 0 6.775 32.729 26.170 +NAG N2 N NH1 0 7.202 30.526 27.086 +NAG O1 O OH1 0 6.767 28.201 25.423 +NAG O3 O OH1 0 6.996 29.956 29.868 +NAG O4 O OH1 0 8.089 27.436 30.710 +NAG O5 O O2 0 7.247 26.807 27.188 +NAG O6 O OH1 0 6.309 24.848 28.971 +NAG O7 O O 0 5.081 31.118 26.604 +NAG H1 H H 0 8.406 28.243 26.479 +NAG H2 H H 0 5.965 29.058 27.696 +NAG H3 H H 0 8.539 29.201 28.886 +NAG H4 H H 0 6.420 27.420 29.634 +NAG H5 H H 0 8.886 26.758 28.327 +NAG H61 H H 0 8.153 24.968 29.680 +NAG H62 H H 0 8.086 24.574 28.146 +NAG H81 H H 0 7.739 32.708 26.057 +NAG H82 H H 0 6.543 33.407 26.825 +NAG H83 H H 0 6.359 32.949 25.321 +NAG HN2 H H 0 8.038 30.787 27.080 +NAG HO1 H H 0 7.193 27.768 24.833 +NAG HO3 H H 0 7.458 29.959 30.570 +NAG HO4 H H 0 8.913 27.566 30.596 +NAG HO6 H H 0 5.920 24.953 28.225 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.aromatic +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NAG C1 C2 SINGLE n 1.530 0.0100 1.530 0.0100 +NAG C1 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +NAG C1 O5 SINGLE n 1.419 0.0100 1.419 0.0100 +NAG C2 C3 SINGLE n 1.526 0.0102 1.526 0.0102 +NAG C2 N2 SINGLE n 1.448 0.0100 1.448 0.0100 +NAG C3 C4 SINGLE n 1.523 0.0100 1.523 0.0100 +NAG C3 O3 SINGLE n 1.421 0.0106 1.421 0.0106 +NAG C4 C5 SINGLE n 1.525 0.0100 1.525 0.0100 +NAG C4 O4 SINGLE n 1.425 0.0100 1.425 0.0100 +NAG C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 +NAG C5 O5 SINGLE n 1.441 0.0100 1.441 0.0100 +NAG C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 +NAG C7 C8 SINGLE n 1.498 0.0100 1.498 0.0100 +NAG C7 N2 SINGLE n 1.334 0.0119 1.334 0.0119 +NAG C7 O7 DOUBLE n 1.227 0.0100 1.227 0.0100 +NAG C1 H1 SINGLE n 1.089 0.0100 0.985 0.0100 +NAG C2 H2 SINGLE n 1.089 0.0100 0.987 0.0166 +NAG C3 H3 SINGLE n 1.089 0.0100 0.992 0.0104 +NAG C4 H4 SINGLE n 1.089 0.0100 0.991 0.0105 +NAG C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 +NAG C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 +NAG C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 +NAG C8 H81 SINGLE n 1.089 0.0100 0.971 0.0140 +NAG C8 H82 SINGLE n 1.089 0.0100 0.971 0.0140 +NAG C8 H83 SINGLE n 1.089 0.0100 0.971 0.0140 +NAG N2 HN2 SINGLE n 1.016 0.0100 0.876 0.0200 +NAG O1 HO1 SINGLE n 0.970 0.0120 0.846 0.0200 +NAG O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 +NAG O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 +NAG O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NAG C2 C1 O1 109.247 2.43 +NAG C2 C1 O5 111.350 3.00 +NAG C2 C1 H1 108.848 1.50 +NAG O1 C1 O5 109.600 2.81 +NAG O1 C1 H1 108.913 1.50 +NAG O5 C1 H1 109.272 1.61 +NAG C1 C2 C3 110.235 1.50 +NAG C1 C2 N2 111.780 3.00 +NAG C1 C2 H2 107.511 1.55 +NAG C3 C2 N2 110.454 2.38 +NAG C3 C2 H2 107.579 2.24 +NAG N2 C2 H2 107.121 2.62 +NAG C2 C3 C4 110.882 1.54 +NAG C2 C3 O3 109.400 2.63 +NAG C2 C3 H3 108.177 2.01 +NAG C4 C3 O3 110.984 1.55 +NAG C4 C3 H3 108.714 1.50 +NAG O3 C3 H3 108.954 1.50 +NAG C3 C4 C5 109.454 1.50 +NAG C3 C4 O4 109.301 2.14 +NAG C3 C4 H4 109.514 1.50 +NAG C5 C4 O4 109.072 2.07 +NAG C5 C4 H4 109.223 1.50 +NAG O4 C4 H4 109.194 1.50 +NAG C4 C5 C6 112.996 1.59 +NAG C4 C5 O5 109.140 1.86 +NAG C4 C5 H5 108.960 1.50 +NAG C6 C5 O5 106.879 1.50 +NAG C6 C5 H5 109.269 1.50 +NAG O5 C5 H5 109.134 1.50 +NAG C5 C6 O6 111.299 2.09 +NAG C5 C6 H61 109.363 1.50 +NAG C5 C6 H62 109.363 1.50 +NAG O6 C6 H61 109.265 1.50 +NAG O6 C6 H62 109.265 1.50 +NAG H61 C6 H62 108.155 1.50 +NAG C8 C7 N2 115.988 1.50 +NAG C8 C7 O7 122.067 1.50 +NAG N2 C7 O7 121.945 1.50 +NAG C7 C8 H81 109.527 1.50 +NAG C7 C8 H82 109.527 1.50 +NAG C7 C8 H83 109.527 1.50 +NAG H81 C8 H82 109.365 1.50 +NAG H81 C8 H83 109.365 1.50 +NAG H82 C8 H83 109.365 1.50 +NAG C2 N2 C7 123.083 2.48 +NAG C2 N2 HN2 118.300 1.53 +NAG C7 N2 HN2 118.617 2.66 +NAG C1 O1 HO1 109.112 2.54 +NAG C3 O3 HO3 108.064 2.53 +NAG C4 O4 HO4 109.564 3.00 +NAG C1 O5 C5 113.152 1.70 +NAG C6 O6 HO6 109.472 2.41 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NAG tors_37 C2 C1 O1 HO1 163.320923 10.0 3 +NAG tors_36 O5 C1 O1 HO1 -74.640495 10.0 3 +NAG tors_35 H1 C1 O1 HO1 44.671757 10.0 3 +NAG tors_34 C7 N2 C2 C1 110.024467 10.0 6 +NAG tors_33 C7 N2 C2 C3 -127.048935 10.0 6 +NAG tors_32 C7 N2 C2 H2 -9.463453 10.0 6 +NAG tors_31 HN2 N2 C2 C1 -70.219978 10.0 6 +NAG tors_30 HN2 N2 C2 C3 52.706615 10.0 6 +NAG tors_29 HN2 N2 C2 H2 170.292099 10.0 6 +NAG tors_28 C2 C3 O3 HO3 -168.426712 10.0 3 +NAG tors_27 C4 C3 O3 HO3 68.814270 10.0 3 +NAG tors_26 H3 C3 O3 HO3 -50.645489 10.0 3 +NAG tors_25 C3 C4 O4 HO4 -61.216846 10.0 3 +NAG tors_24 C5 C4 O4 HO4 59.143990 10.0 3 +NAG tors_23 H4 C4 O4 HO4 178.982925 10.0 3 +NAG tors_22 C4 C5 C6 O6 60.874496 10.0 3 +NAG tors_21 C4 C5 C6 H61 -60.250813 10.0 3 +NAG tors_20 C4 C5 C6 H62 -178.203568 10.0 3 +NAG tors_19 O5 C5 C6 O6 -59.959736 10.0 3 +NAG tors_18 O5 C5 C6 H61 178.914948 10.0 3 +NAG tors_17 O5 C5 C6 H62 60.962193 10.0 3 +NAG tors_16 H5 C5 C6 O6 -177.606018 10.0 3 +NAG tors_15 H5 C5 C6 H61 61.268669 10.0 3 +NAG tors_14 H5 C5 C6 H62 -56.684093 10.0 3 +NAG tors_13 C5 C6 O6 HO6 62.882580 10.0 3 +NAG tors_12 H61 C6 O6 HO6 -175.873230 10.0 3 +NAG tors_11 H62 C6 O6 HO6 -58.107323 10.0 3 +NAG tors_10 N2 C7 C8 H81 13.785210 10.0 6 +NAG tors_9 N2 C7 C8 H82 -106.491890 10.0 6 +NAG tors_8 N2 C7 C8 H83 133.855774 10.0 6 +NAG tors_7 O7 C7 C8 H81 -166.218933 10.0 6 +NAG tors_6 O7 C7 C8 H82 73.503967 10.0 6 +NAG tors_5 O7 C7 C8 H83 -46.148369 10.0 6 +NAG tors_4 C8 C7 N2 C2 179.635376 5.0 2 +NAG tors_3 C8 C7 N2 HN2 -0.118592 5.0 2 +NAG tors_2 O7 C7 N2 C2 -0.360416 5.0 2 +NAG tors_1 O7 C7 N2 HN2 179.885620 5.0 2 +NAG ring_1 C5 O5 C1 C2 -59.497253 3.0 1 +NAG ring_2 O5 C1 C2 C3 53.568623 3.0 1 +NAG ring_3 C1 C2 C3 C4 -52.103630 3.0 1 +NAG ring_4 C2 C3 C4 C5 54.273392 3.0 1 +NAG ring_5 C3 C4 C5 O5 -56.987598 3.0 1 +NAG ring_6 C4 C5 O5 C1 61.079514 3.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NAG chir_1 C1 O5 O1 C2 negative +NAG chir_2 C2 N2 C1 C3 negative +NAG chir_3 C3 O3 C4 C2 negative +NAG chir_4 C4 O4 C5 C3 positive +NAG chir_5 C5 O5 C4 C6 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NAG plan-1 C7 0.020 +NAG plan-1 C8 0.020 +NAG plan-1 N2 0.020 +NAG plan-1 O7 0.020 +NAG plan-2 C2 0.020 +NAG plan-2 C7 0.020 +NAG plan-2 HN2 0.020 +NAG plan-2 N2 0.020 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +NAG SMILES ACDLabs 12.01 O=C(NC1C(O)C(O)C(OC1O)CO)C +NAG InChI InChI 1.03 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 +NAG InChIKey InChI 1.03 OVRNDRQMDRJTHS-FMDGEEDCSA-N +NAG SMILES_CANONICAL CACTVS 3.370 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O +NAG SMILES CACTVS 3.370 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O +NAG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O +NAG SMILES "OpenEye OEToolkits" 1.7.6 CC(=O)NC1C(C(C(OC1O)CO)O)O + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NAG acedrg 243 "dictionary generator" +NAG acedrg_database 11 "data source" +NAG rdkit 2017.03.2 "Chemoinformatics tool" +NAG refmac5 5.8.0238 "optimization tool" diff --git a/webserver/public/baby-gru/monomers/p/PHE.cif b/webapp/public/baby-gru/monomers/p/PHE.cif similarity index 100% rename from webserver/public/baby-gru/monomers/p/PHE.cif rename to webapp/public/baby-gru/monomers/p/PHE.cif diff --git a/webserver/public/baby-gru/monomers/p/PO4.cif b/webapp/public/baby-gru/monomers/p/PO4.cif similarity index 100% rename from webserver/public/baby-gru/monomers/p/PO4.cif rename to webapp/public/baby-gru/monomers/p/PO4.cif diff --git a/webserver/public/baby-gru/monomers/p/PRO.cif b/webapp/public/baby-gru/monomers/p/PRO.cif similarity index 100% rename from webserver/public/baby-gru/monomers/p/PRO.cif rename to webapp/public/baby-gru/monomers/p/PRO.cif diff --git a/webserver/public/baby-gru/monomers/s/SER.cif b/webapp/public/baby-gru/monomers/s/SER.cif similarity index 100% rename from webserver/public/baby-gru/monomers/s/SER.cif rename to webapp/public/baby-gru/monomers/s/SER.cif diff --git a/webserver/public/baby-gru/monomers/s/SO4.cif b/webapp/public/baby-gru/monomers/s/SO4.cif similarity index 100% rename from webserver/public/baby-gru/monomers/s/SO4.cif rename to webapp/public/baby-gru/monomers/s/SO4.cif diff --git a/webserver/public/baby-gru/monomers/t/THR.cif b/webapp/public/baby-gru/monomers/t/THR.cif similarity index 100% rename from webserver/public/baby-gru/monomers/t/THR.cif rename to webapp/public/baby-gru/monomers/t/THR.cif diff --git a/webserver/public/baby-gru/monomers/t/TRP.cif b/webapp/public/baby-gru/monomers/t/TRP.cif similarity index 100% rename from webserver/public/baby-gru/monomers/t/TRP.cif rename to webapp/public/baby-gru/monomers/t/TRP.cif diff --git a/webserver/public/baby-gru/monomers/t/TYR.cif b/webapp/public/baby-gru/monomers/t/TYR.cif similarity index 100% rename from webserver/public/baby-gru/monomers/t/TYR.cif rename to webapp/public/baby-gru/monomers/t/TYR.cif diff --git a/webserver/public/baby-gru/monomers/u/U.cif b/webapp/public/baby-gru/monomers/u/U.cif similarity index 100% rename from webserver/public/baby-gru/monomers/u/U.cif rename to webapp/public/baby-gru/monomers/u/U.cif diff --git a/webserver/public/baby-gru/monomers/v/VAL.cif b/webapp/public/baby-gru/monomers/v/VAL.cif similarity index 100% rename from webserver/public/baby-gru/monomers/v/VAL.cif rename to webapp/public/baby-gru/monomers/v/VAL.cif diff --git a/webapp/public/baby-gru/moorhen.css b/webapp/public/baby-gru/moorhen.css new file mode 100644 index 000000000..30ed96bb8 --- /dev/null +++ b/webapp/public/baby-gru/moorhen.css @@ -0,0 +1,280 @@ +body { + margin: 0; + font-family: -apple-system, BlinkMacSystemFont, 'Segoe UI', 'Roboto', 'Oxygen', + 'Ubuntu', 'Cantarell', 'Fira Sans', 'Droid Sans', 'Helvetica Neue', + sans-serif; + -webkit-font-smoothing: antialiased; + -moz-osx-font-smoothing: grayscale; +} + +code { + font-family: source-code-pro, Menlo, Monaco, Consolas, 'Courier New', monospace; +} + +.App { + text-align: center; +} + +.App-logo { + height: 40vmin; + pointer-events: none; +} + +@media (prefers-reduced-motion: no-preference) { + .App-logo { + animation: App-logo-spin infinite 20s linear; + } +} + +.App-header { + background-color: #282c34; + min-height: 100vh; + display: flex; + flex-direction: column; + align-items: center; + justify-content: center; + font-size: calc(10px + 2vmin); + color: white; +} + +.App-link { + color: #61dafb; +} + +@keyframes App-logo-spin { + from { + transform: rotate(0deg); + } + + to { + transform: rotate(360deg); + } +} + +.baby-gru.flatly h3 { + color: black !important; +} + +.baby-gru.darkly h3 { + color: white !important; +} + +div.darkly text {fill:#888 !important;} +div.darkly text.base {fill:#000!important;} +div.darkly text.start-label {fill:#FFF !important;} +div.darkly text.end-label {fill:#FFF !important;} + +.tab-content{ + height: calc(100% - 3rem); +} + +.nav-tabs{ + height: 3rem; +} + +.big-validation-tool-container-row { + width: 100%; + margin: 0; + padding: 0; + height: calc(100% - 10rem); +} + +.small-validation-tool-container-row { + width: 100%; + margin: 0; + padding: 0; + height: calc(100% - 19rem); +} + +.carousel-control-next { + width: max(80px, 10vh) !important; + height: max(40px, 5vh) !important; +} + +.carousel-control-prev { + width: max(80px, 10vh) !important; + height: max(40px, 5vh) !important; +} + +.validation-plot-div{ + height: calc(100%); +} + +.hide-scrolling::-webkit-scrollbar { + width: 0px; + background: transparent; + -webkit-padding-end: 16px; +} + +.stop-scrolling { + scrollbar-width: none; + height: 100%; + overflow: hidden; +} + +.validation-plot-container::-webkit-scrollbar { + width: 1rem; +} + +.validation-plot-container::-webkit-scrollbar-track { + box-shadow: inset 0 0 6px rgba(0, 0, 0, 0.3); +} + +.validation-plot-container::-webkit-scrollbar-thumb { + background-color: darkgrey; + outline: 1px solid slategrey; +} + +.nav-link { + padding-right: 0.3rem !important; + padding-left: 0.3rem !important; + padding-top: 0rem !important; + padding-bottom: 0rem !important; +} + +.nav-link::after { + display:none !important; +} + +.nav-link::before { + display:none !important; +} + +.map-colour-dropdown::after { + display:none !important; +} + +.context-button-popover .popover-arrow { + display: none !important; +} + +.moorhen-notification-div { + box-shadow: 0px 3px 5px -1px rgba(0,0,0,0.2),0px 6px 10px 0px rgba(0,0,0,0.14),0px 1px 18px 0px rgba(0,0,0,0.12); + width: 14rem; + min-height: 3rem; + height: fit-content; + max-height: 10rem; + padding: 0.5rem; + display: flex; + border-radius: 2rem; + align-items: center; + align-content: center; + justify-content: center; +} + +.moorhen-tooltip { + display: flex; + z-index: 9999; + padding: 2px 10px; + border-radius: 3; +} + +.moorhen-warning-toast { + margin-top: 0.1rem; + margin-bottom: 0.1rem; + margin-left: 0.5rem; + margin-right: 0.5rem; +} + +.moorhen-draggable-card { + box-shadow: 0px 3px 5px -1px rgba(0,0,0,0.2),0px 6px 10px 0px rgba(0,0,0,0.14),0px 1px 18px 0px rgba(0,0,0,0.12); +} + +.moorhen-context-button { + box-shadow: 0px 3px 5px -1px rgba(0,0,0,0.2),0px 6px 10px 0px rgba(0,0,0,0.14),0px 1px 18px 0px rgba(0,0,0,0.12); + width: 4rem; + height: 4rem; + margin-top: 0.5rem; + margin-right: 0.5rem; + padding-right: 0.5rem; + padding-top: 0.5rem; + padding-bottom: 0.5rem; + padding-left: 0.5rem; +} + +.moorhen-context-button:disabled > .moorhen-context-button__icon { + opacity: 0.15 !important; +} + +.moorhen-context-button__icon { + padding: 0.1rem; + width: 100%; + height: 100%; +} + +img.moorhen-context-button__icon { + height: 3rem; + width: 3rem; +} + +.moorhen-input-group-check { + padding: 0.5rem; + width: 25rem; +} + +.moorhen-form-group { + width: 20rem; + margin: 0.5rem; + margin-bottom: 1rem; +} + +.moorhen-navbar-menu-item-icon { + height: 1.6rem; + margin-right: 0.3rem; + margin-left: 0.3rem; +} + +.moorhen-navbar-menu-item { + margin-bottom: 0.5rem; + margin-right: 0.5rem; + margin-left: 0.5rem; + justify-content: left; + display: flex; + border-radius: 2rem; + box-shadow: 0px 2px 1px -1px rgba(0,0,0,0.2),0px 1px 1px 0px rgba(0,0,0,0.14),0px 1px 3px 0px rgba(0,0,0,0.12); +} + +.moorhen-nav-popover { + border-width: 0; + margin-left: 1.5rem; + overflow-x: auto; + border-radius: 1.5rem; + box-shadow: 0px 2px 1px -1px rgba(0,0,0,0.2),0px 1px 1px 0px rgba(0,0,0,0.14),0px 1px 3px 0px rgba(0,0,0,0.12); +} + +.moorhen-spinner { + height: 2rem !important; + margin-right: 0.5rem !important; + margin-left: 0.5rem !important; +} + +.moorhen-hovered-atom-form { + height: 2rem !important; + width: 20rem !important; + border-radius: 1.5rem !important; + border-color: black !important; +} + +.moorhen-accordion { + border-color: #f0f0f0; + border-style: solid; + border-width: 1px; +} + +.moorhen-recording-icon { + box-shadow: 0 0px 6px; + color : red; + margin-right: 0.5rem; + animation: blink 3s steps(5, start) infinite; + -webkit-animation: blink 1s steps(5, start) infinite; + } + @keyframes blink { + to { + visibility: hidden; + } + } + @-webkit-keyframes blink { + to { + visibility: hidden; + } +} \ No newline at end of file diff --git a/webserver/public/baby-gru/pixmaps/MoorhenLogo.png b/webapp/public/baby-gru/pixmaps/MoorhenLogo.png similarity index 100% rename from webserver/public/baby-gru/pixmaps/MoorhenLogo.png rename to webapp/public/baby-gru/pixmaps/MoorhenLogo.png diff --git a/webserver/public/baby-gru/pixmaps/add-alt-conf.svg b/webapp/public/baby-gru/pixmaps/add-alt-conf.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/add-alt-conf.svg rename to webapp/public/baby-gru/pixmaps/add-alt-conf.svg diff --git a/webserver/public/baby-gru/pixmaps/add-peptide-1.svg b/webapp/public/baby-gru/pixmaps/add-peptide-1.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/add-peptide-1.svg rename to webapp/public/baby-gru/pixmaps/add-peptide-1.svg diff --git a/webserver/public/baby-gru/pixmaps/atom-at-pointer.svg b/webapp/public/baby-gru/pixmaps/atom-at-pointer.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/atom-at-pointer.svg rename to webapp/public/baby-gru/pixmaps/atom-at-pointer.svg diff --git a/webserver/public/baby-gru/pixmaps/auto-fit-rotamer.svg b/webapp/public/baby-gru/pixmaps/auto-fit-rotamer.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/auto-fit-rotamer.svg rename to webapp/public/baby-gru/pixmaps/auto-fit-rotamer.svg diff --git a/webserver/public/baby-gru/pixmaps/cis-trans.svg b/webapp/public/baby-gru/pixmaps/cis-trans.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/cis-trans.svg rename to webapp/public/baby-gru/pixmaps/cis-trans.svg diff --git a/webserver/public/baby-gru/pixmaps/delete.svg b/webapp/public/baby-gru/pixmaps/delete.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/delete.svg rename to webapp/public/baby-gru/pixmaps/delete.svg diff --git a/webserver/public/baby-gru/pixmaps/drag.svg b/webapp/public/baby-gru/pixmaps/drag.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/drag.svg rename to webapp/public/baby-gru/pixmaps/drag.svg diff --git a/webserver/public/baby-gru/pixmaps/edit-chi.svg b/webapp/public/baby-gru/pixmaps/edit-chi.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/edit-chi.svg rename to webapp/public/baby-gru/pixmaps/edit-chi.svg diff --git a/webserver/public/baby-gru/pixmaps/flip-peptide.svg b/webapp/public/baby-gru/pixmaps/flip-peptide.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/flip-peptide.svg rename to webapp/public/baby-gru/pixmaps/flip-peptide.svg diff --git a/webserver/public/baby-gru/pixmaps/jed-flip-reverse.svg b/webapp/public/baby-gru/pixmaps/jed-flip-reverse.svg similarity index 100% rename from webserver/public/baby-gru/pixmaps/jed-flip-reverse.svg rename to webapp/public/baby-gru/pixmaps/jed-flip-reverse.svg diff --git a/webserver/public/baby-gru/pixmaps/keyboard-blank.svg b/webapp/public/baby-gru/pixmaps/keyboard-blank.svg similarity index 99% rename from webserver/public/baby-gru/pixmaps/keyboard-blank.svg rename to webapp/public/baby-gru/pixmaps/keyboard-blank.svg index 227b70408..26238843b 100644 --- a/webserver/public/baby-gru/pixmaps/keyboard-blank.svg +++ b/webapp/public/baby-gru/pixmaps/keyboard-blank.svg @@ -2,7 +2,7 @@