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#include #include #include +#include #include +#include + #include #include "clipper-glyco.h" #include "clipper-glyco.cpp" @@ -119,13 +122,27 @@ extern "C" std::vector read_file_to_table(const std::string &file, c clipper::GemmiStructure *gemmi_structure = &gemmi_file; gemmi_structure->structure_ = structure; + // CHECK FOR AN PROVIDED MTZ + std::string filename = "/input.mtz"; + std::ifstream infile(filename); + if (infile.good()) { + // clipper::CCP4MTZfile mtzin; + // mtzin.open_read( filename ); + // clipper::HKL_info myhkl(); + // mtzin.import_hkl_info( myhkl ); + // clipper::HKL_data fphidata( myhkl ); + // mtzin.import_hkl_data( fphidata, "/*/*/[FWT,PHWT]" ); + std::cout << "Found the input mtz, ready to use..." << std::endl; + } else { + std::cout << "MTZ not found" << std::endl; + } + clipper::MiniMol mol; gemmi_file.import_minimol(mol); std::cout << "Mol imported" << std::endl; - // std::vector importedDatabase = privateer::json::read_json_file_for_glycomics_database("privateer_glycomics_database.json"); privateer::json::GlobalTorsionZScore torsions_zscore_database = privateer::json::read_json_file_for_torsions_zscore_database("privateer_torsions_z_score_database.json"); const clipper::MAtomNonBond &manb = clipper::MAtomNonBond(mol, 1.0); // was 1.0 diff --git a/webserver/moorhen-0.4.3.tgz b/webserver/moorhen-0.5.1.tgz similarity index 65% rename from webserver/moorhen-0.4.3.tgz rename to webserver/moorhen-0.5.1.tgz index 6590acfd..aee3b19a 100644 Binary files a/webserver/moorhen-0.4.3.tgz and b/webserver/moorhen-0.5.1.tgz differ diff --git a/webserver/package-lock.json b/webserver/package-lock.json index ea839daf..86d5a557 100644 --- a/webserver/package-lock.json +++ b/webserver/package-lock.json @@ -8,11 +8,11 @@ "name": "privateer", "version": "0.0.0", "dependencies": { - "moorhen": "file:moorhen-0.4.3.tgz", + "moorhen": "file:moorhen-0.5.1.tgz", "plotly.js": "^2.26.0", "react": "^18.2.0", 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"https://registry.npmjs.org/@babel/helper-validator-identifier/-/helper-validator-identifier-7.22.20.tgz", + "integrity": "sha512-Y4OZ+ytlatR8AI+8KZfKuL5urKp7qey08ha31L8b3BwewJAoJamTzyvxPR/5D+KkdJCGPq/+8TukHBlY10FX9A==", "engines": { "node": ">=6.9.0" } @@ -474,12 +539,12 @@ } }, "node_modules/@babel/highlight": { - "version": "7.22.5", - "resolved": "https://registry.npmjs.org/@babel/highlight/-/highlight-7.22.5.tgz", - "integrity": "sha512-BSKlD1hgnedS5XRnGOljZawtag7H1yPfQp0tdNJCHoH6AZ+Pcm9VvkrK59/Yy593Ypg0zMxH2BxD1VPYUQ7UIw==", + "version": "7.22.20", + "resolved": "https://registry.npmjs.org/@babel/highlight/-/highlight-7.22.20.tgz", + "integrity": "sha512-dkdMCN3py0+ksCgYmGG8jKeGA/8Tk+gJwSYYlFGxG5lmhfKNoAy004YpLxpS1W2J8m/EK2Ew+yOs9pVRwO89mg==", "dependencies": { - "@babel/helper-validator-identifier": "^7.22.5", - "chalk": "^2.0.0", + "@babel/helper-validator-identifier": "^7.22.20", + "chalk": "^2.4.2", "js-tokens": "^4.0.0" }, "engines": { @@ -551,9 +616,9 @@ } }, "node_modules/@babel/parser": { - "version": "7.22.7", - "resolved": "https://registry.npmjs.org/@babel/parser/-/parser-7.22.7.tgz", - "integrity": "sha512-7NF8pOkHP5o2vpmGgNGcfAeCvOYhGLyA3Z4eBQkT1RJlWu47n63bCs93QfJ2hIAFCil7L5P2IWhs1oToVgrL0Q==", + "version": "7.23.0", + "resolved": "https://registry.npmjs.org/@babel/parser/-/parser-7.23.0.tgz", + "integrity": "sha512-vvPKKdMemU85V9WE/l5wZEmImpCtLqbnTvqDS2U1fJ96KrxoW7KrXhNsNCblQlg8Ck4b85yxdTyelsMUgFUXiw==", "bin": { "parser": "bin/babel-parser.js" }, @@ -1864,31 +1929,31 @@ } }, "node_modules/@babel/template": { - "version": "7.22.5", - "resolved": "https://registry.npmjs.org/@babel/template/-/template-7.22.5.tgz", - "integrity": "sha512-X7yV7eiwAxdj9k94NEylvbVHLiVG1nvzCV2EAowhxLTwODV1jl9UzZ48leOC0sH7OnuHrIkllaBgneUykIcZaw==", + "version": "7.22.15", + "resolved": "https://registry.npmjs.org/@babel/template/-/template-7.22.15.tgz", + "integrity": "sha512-QPErUVm4uyJa60rkI73qneDacvdvzxshT3kksGqlGWYdOTIUOwJ7RDUL8sGqslY1uXWSL6xMFKEXDS3ox2uF0w==", "dependencies": { - "@babel/code-frame": "^7.22.5", - "@babel/parser": "^7.22.5", - "@babel/types": "^7.22.5" + "@babel/code-frame": "^7.22.13", + "@babel/parser": "^7.22.15", + "@babel/types": "^7.22.15" }, "engines": { "node": ">=6.9.0" } }, "node_modules/@babel/traverse": { - "version": "7.22.8", - "resolved": "https://registry.npmjs.org/@babel/traverse/-/traverse-7.22.8.tgz", - "integrity": "sha512-y6LPR+wpM2I3qJrsheCTwhIinzkETbplIgPBbwvqPKc+uljeA5gP+3nP8irdYt1mjQaDnlIcG+dw8OjAco4GXw==", - "dependencies": { - "@babel/code-frame": "^7.22.5", - "@babel/generator": "^7.22.7", - "@babel/helper-environment-visitor": "^7.22.5", - "@babel/helper-function-name": "^7.22.5", + "version": "7.23.2", + "resolved": "https://registry.npmjs.org/@babel/traverse/-/traverse-7.23.2.tgz", + "integrity": "sha512-azpe59SQ48qG6nu2CzcMLbxUudtN+dOM9kDbUqGq3HXUJRlo7i8fvPoxQUzYgLZ4cMVmuZgm8vvBpNeRhd6XSw==", + "dependencies": { + "@babel/code-frame": "^7.22.13", + "@babel/generator": "^7.23.0", + "@babel/helper-environment-visitor": "^7.22.20", + "@babel/helper-function-name": "^7.23.0", "@babel/helper-hoist-variables": "^7.22.5", "@babel/helper-split-export-declaration": "^7.22.6", - "@babel/parser": "^7.22.7", - "@babel/types": "^7.22.5", + "@babel/parser": "^7.23.0", + "@babel/types": "^7.23.0", "debug": "^4.1.0", "globals": "^11.1.0" }, @@ -1905,12 +1970,12 @@ } }, "node_modules/@babel/types": { - "version": "7.22.10", - "resolved": "https://registry.npmjs.org/@babel/types/-/types-7.22.10.tgz", - "integrity": "sha512-obaoigiLrlDZ7TUQln/8m4mSqIW2QFeOrCQc9r+xsaHGNoplVNYlRVpsfE8Vj35GEm2ZH4ZhrNYogs/3fj85kg==", + "version": "7.23.0", + "resolved": "https://registry.npmjs.org/@babel/types/-/types-7.23.0.tgz", + "integrity": "sha512-0oIyUfKoI3mSqMvsxBdclDwxXKXAUA8v/apZbc+iSyARYou1o8ZGDxbUYyLFoW2arqS2jDGqJuZvv1d/io1axg==", "dependencies": { "@babel/helper-string-parser": "^7.22.5", - "@babel/helper-validator-identifier": "^7.22.5", + "@babel/helper-validator-identifier": "^7.22.20", "to-fast-properties": "^2.0.0" }, "engines": { @@ -5914,9 +5979,9 @@ } }, "node_modules/moorhen": { - "version": "0.4.3", - "resolved": "file:moorhen-0.4.3.tgz", - "integrity": "sha512-lm+88nthpD0dJQTKyXj8aCkURHEVUia34lWdvcgeElqT1dZbRVv4ET+1td1zAF2WbofYrQvjrURBgTaxdsZLAg==" + "version": "0.5.1", + "resolved": "file:moorhen-0.5.1.tgz", + "integrity": "sha512-SH7F2Hkl/2u8tqF2n0Fd8K/jUasbdK0tjycTuL+WWyZeXFQU8H6d3KLg9VOPiDALtb8jszBhzkgEdJNIvb90PQ==" }, "node_modules/mouse-change": { "version": "1.4.0", @@ -6430,9 +6495,9 @@ "integrity": "sha512-mKjR5nolISvF+q2BtC1fi/llpxBPTQ3wLWN8+ldzdw2Hocpc8C72ZqnamCM4Z6z+68GVVjkeM01WJegQmZ8MEQ==" }, "node_modules/postcss": { - "version": "8.4.27", - "resolved": "https://registry.npmjs.org/postcss/-/postcss-8.4.27.tgz", - "integrity": "sha512-gY/ACJtJPSmUFPDCHtX78+01fHa64FaU4zaaWfuh1MhGJISufJAH4cun6k/8fwsHYeK4UQmENQK+tRLCFJE8JQ==", + "version": "8.4.31", + "resolved": "https://registry.npmjs.org/postcss/-/postcss-8.4.31.tgz", + "integrity": "sha512-PS08Iboia9mts/2ygV3eLpY5ghnUcfLV/EXTOW1E2qYxJKGGBUtNjN76FYHnMs36RmARn41bC0AZmn+rR0OVpQ==", "funding": [ { "type": "opencollective", @@ -6704,9 +6769,9 @@ } }, "node_modules/react-icons": { - "version": "4.10.1", - "resolved": "https://registry.npmjs.org/react-icons/-/react-icons-4.10.1.tgz", - "integrity": "sha512-/ngzDP/77tlCfqthiiGNZeYFACw85fUjZtLbedmJ5DTlNDIwETxhwBzdOJ21zj4iJdvc0J3y7yOsX3PpxAJzrw==", + "version": "4.11.0", + "resolved": "https://registry.npmjs.org/react-icons/-/react-icons-4.11.0.tgz", + "integrity": "sha512-V+4khzYcE5EBk/BvcuYRq6V/osf11ODUM2J8hg2FDSswRrGvqiYUYPRy4OdrWaQOBj4NcpJfmHZLNaD+VH0TyA==", "peerDependencies": { "react": "*" } diff --git a/webserver/package.json b/webserver/package.json index df632dcb..e10bd99d 100644 --- a/webserver/package.json +++ b/webserver/package.json @@ -10,11 +10,11 @@ "preview": "vite preview" }, "dependencies": { - "moorhen": "file:moorhen-0.4.3.tgz", + "moorhen": "file:moorhen-0.5.1.tgz", "plotly.js": "^2.26.0", "react": "^18.2.0", "react-dom": "^18.2.0", - "react-icons": "^4.10.1", + "react-icons": "^4.11.0", "react-inlinesvg": "^3.0.2", "react-plotly.js": "^2.6.0", "react-responsive-carousel": "^3.2.23", diff --git a/webserver/src/assets/Molecule.jsx b/webserver/src/assets/Molecule.jsx index f11505f4..6dc63cb1 100644 --- a/webserver/src/assets/Molecule.jsx +++ b/webserver/src/assets/Molecule.jsx @@ -1,15 +1,15 @@ export default function Molecule () { return ( - - - - - - - - - + + + + + + + + + diff --git a/webserver/src/common/Submit.jsx b/webserver/src/common/Submit.jsx deleted file mode 100644 index 9ea73679..00000000 --- a/webserver/src/common/Submit.jsx +++ /dev/null @@ -1,41 +0,0 @@ -import Molecule from "../assets/Molecule" - -export default function Submit({file, submitPressed, setResetApp}) { - - return ( -
- - -

File uploaded:

- -
-
- -
- -

{file.name}

-
- - -
- - - -
- {/* {file.name} uploaded successfully! -
- -
*/} -
- ) -} \ No newline at end of file diff --git a/webserver/src/components/GlycanDetail/GlycanDetail.jsx b/webserver/src/components/GlycanDetail/GlycanDetail.jsx index 57cdf053..010ca1e1 100644 --- a/webserver/src/components/GlycanDetail/GlycanDetail.jsx +++ b/webserver/src/components/GlycanDetail/GlycanDetail.jsx @@ -1,18 +1,15 @@ import {lazy, useCallback, useEffect, useState} from "react"; import {MoorhenContainer, MoorhenContextProvider} from 'moorhen' import GlycanDetailInfoBox from "./GlycanDetailInfoBox"; -// import GlycanDetailTable from "./GlycanDetailTable"; -// import TorsionPlot from "../TorsionPlot/TorsionPlot"; import TorsionMultiPlot from "../TorsionPlot/TorsionMultiPlot"; -const GlycanDetailTable = lazy(() => import('./GlycanDetailTable')); -export default function GlycanDetail({tableData, hideMoorhen, setHideMoorhen, rowID, forwardControls, scrollPosition, controls, molecule}) { +export default function GlycanDetail(props) { async function handle_click(e) { let new_center_string = e.target.dataset.chainid + "/" + e.target.dataset.seqnum + "(" + e.target.dataset.resname + ")" - const selectedMolecule = controls.current.molecules.find((molecule) => molecule.name === "mol-1") + const selectedMolecule = props.controls.current.molecules.find((molecule) => molecule.name === "mol-1") await selectedMolecule.centreOn(new_center_string) } @@ -27,43 +24,32 @@ export default function GlycanDetail({tableData, hideMoorhen, setHideMoorhen, ro } } - document.querySelectorAll("svg")[0].setAttribute("width", "50vw") document.querySelectorAll("svg")[0].setAttribute("height", "100%") }) - // useEffect( () => { - // function handleMoorhenResize() { - - // let wWidth = window.innerWidth; - - // if (wWidth < 800) { - // setWidth(wWidth - 200) - // setHeight((wWidth - 200)*0.75) - // console.log("Resizing window to ", wWidth - 100, (wWidth - 100)*0.75) - // } - - // } - // window.addEventListener('resize', handleMoorhenResize) - - // return _ => { - // window.removeEventListener('resize', handleMoorhenResize) - // } - // }) + async function handleContourChange(e) { + props.map.contourLevel = Number(e.target.value) + await props.map.doCootContour( + ...props.map.glRef.current.origin.map(coord => -coord), + props.map.mapRadius, + props.map.contourLevel + ) + } - const [width, setWidth] = useState(800); + const [width, setWidth] = useState(900); const [height, setHeight] = useState(600); const [torsionTab, setTorsionTab] = useState(0) return ( -
+
- {/*

Glycan ID: {tableData[rowID].id}

*/}
- +

SNFG

Hover over a linkage to see a summary

Visualise

+ + + - { + + { return [width, height]; }} viewOnly={true}/> @@ -98,7 +87,7 @@ export default function GlycanDetail({tableData, hideMoorhen, setHideMoorhen, ro

Torsion Plots

- +
); } diff --git a/webserver/src/common/Loading.jsx b/webserver/src/components/Loading/Loading.jsx similarity index 100% rename from webserver/src/common/Loading.jsx rename to webserver/src/components/Loading/Loading.jsx diff --git a/webserver/src/common/PageLoad.jsx b/webserver/src/components/Loading/PageLoad.jsx similarity index 100% rename from webserver/src/common/PageLoad.jsx rename to webserver/src/components/Loading/PageLoad.jsx diff --git a/webserver/src/components/NoGlycans/NoGlycans.jsx b/webserver/src/components/NoGlycans/NoGlycans.jsx index 640fd7d2..9552055e 100644 --- a/webserver/src/components/NoGlycans/NoGlycans.jsx +++ b/webserver/src/components/NoGlycans/NoGlycans.jsx @@ -1,7 +1,7 @@ export default function NoGlycans({ - setResetApp + setResetApp, text }) { return (
-

Privateer could not detect any carbohydrates in this model.

+

{text}

diff --git a/webserver/src/components/Old/BarChart.jsx b/webserver/src/components/Old/BarChart.jsx deleted file mode 100644 index 1f0df4db..00000000 --- a/webserver/src/components/Old/BarChart.jsx +++ /dev/null @@ -1,169 +0,0 @@ -// import { useState, useEffect, useRef } from 'react'; -// import * as d3 from 'd3' - -// export default function BarChart() { - -// const svgRef = useRef(); - -// useEffect(() => { - -// var margin = { top: 20, right: 30, bottom: 30, left: 30 }, -// width = 460 - margin.left - margin.right, -// height = 400 - margin.top - margin.bottom; - -// // append the svg object to the body of the page -// var svg = d3.select("#data") -// .append("svg") -// .attr("width", width + margin.left + margin.right) -// .attr("height", height + margin.top + margin.bottom) -// .append("g") -// .attr("transform", -// "translate(" + margin.left + "," + margin.top + ")") -// let url = "https://raw.githubusercontent.com/glycojones/privateer/master/data/linkage_torsions/unprocessed_files/ASN-NAG_reduced.json" -// fetch(url).then(response => response.json()).then((jsonData) => { - -// var xLim = [-180, 180] -// var yLim = [-180, 180] - -// var x = d3.scaleLinear() -// .nice() -// .domain(xLim) -// .range([0, width]); -// svg.append("g") -// .attr("transform", "translate(0," + height + ")") -// .call(d3.axisBottom(x)); - -// var y = d3.scaleLinear() -// .nice() -// .domain(yLim) -// .range([height, 0]); -// svg.append("g") -// .call(d3.axisLeft(y)); - -// var inputForRectBinning = [] - - -// for (let i = 0; i < jsonData.length; i++) { -// inputForRectBinning.push([+jsonData[i].Phi, +jsonData[i].Psi]) // Note that we had the transform value of X and Y ! -// } - -// console.log(inputForRectBinning) - - -// (function() { -// d3.rectbin = function() { -// var dx = 0.1, -// dy = 0.1, -// x = rectbinX, -// y = rectbinY; - -// function rectbin(points) { -// var binsById = {}; -// var xExtent = d3.extent(points, function(d, i){ return x.call(rectbin, d, i) ;}); -// var yExtent = d3.extent(points, function(d, i){ return y.call(rectbin, d, i) ;}); - -// d3.range(yExtent[0], yExtent[1] + dx, dy).forEach(function(Y){ -// d3.range(xExtent[0], xExtent[1] + dx, dx).forEach(function(X){ -// var py = Y / dy; -// var pj = trunc(py); -// var px = X / dx; -// var pi = trunc(px); -// var id = pi + '-' + pj; -// var bin = binsById[id] = []; -// bin.i = pi; -// bin.j = pj; -// bin.x = pi * dx; -// bin.y = pj * dy; -// }); -// }); -// points.forEach(function(point, i) { -// var py = y.call(rectbin, point, i) / dy; -// var pj = trunc(py); -// var px = x.call(rectbin, point, i) / dx; -// var pi = trunc(px); - -// var id = pi + '-' + pj; -// var bin = binsById[id]; -// bin.push(point); -// }); -// return d3.values(binsById); -// } - -// rectbin.x = function(_) { -// if (!arguments.length) return x; -// x = _; -// return rectbin; -// }; - -// rectbin.y = function(_) { -// if (!arguments.length) return y; -// y = _; -// return rectbin; -// }; - -// rectbin.dx = function(_) { -// if (!arguments.length) return dx; -// dx = _; -// return rectbin; -// }; - -// rectbin.dy = function(_) { -// if (!arguments.length) return dy; -// dy = _; -// return rectbin; -// }; - - -// return rectbin; -// }; - -// var rectbinX = function(d) { return d[0]; }, -// rectbinY = function(d) { return d[1]; }; - -// })(); - -// function trunc(x) { -// return x < 0 ? Math.ceil(x) : Math.floor(x); -// } - -// var size = 0.5 -// var rectbinData = d3.rectbin() -// .dx(size) -// .dy(size) -// (inputForRectBinning) - -// // Prepare a color palette -// var color = d3.scaleLinear() -// .domain([0, 350]) // Number of points in the bin? -// .range(["transparent", "#69a3b2"]) - -// // What is the height of a square in px? -// heightInPx = y(yLim[1] - size) - -// // What is the width of a square in px? -// var widthInPx = x(xLim[0] + size) - -// // Now we can add the squares -// svg.append("clipPath") -// .attr("id", "clip") -// .append("rect") -// .attr("width", width) -// .attr("height", height) -// svg.append("g") -// .attr("clip-path", "url(#clip)") -// .selectAll("myRect") -// .data(rectbinData) -// .enter().append("rect") -// .attr("x", function (d) { return x(d.x) }) -// .attr("y", function (d) { return y(d.y) - heightInPx }) -// .attr("width", widthInPx) -// .attr("height", heightInPx) -// .attr("fill", function (d) { return color(d.length); }) -// .attr("stroke", "black") -// .attr("stroke-width", "0.4") -// }); -// }); - -// return (
) -// } - diff --git a/webserver/src/components/Old/Main.jsx b/webserver/src/components/Old/Main.jsx deleted file mode 100644 index d30739f1..00000000 --- a/webserver/src/components/Old/Main.jsx +++ /dev/null @@ -1,15 +0,0 @@ -import SNFG from './SNFG' - - -export default function Main() { - - - return ( -
- - - -
- ) - -} \ No newline at end of file diff --git a/webserver/src/components/Old/NavBar.jsx b/webserver/src/components/Old/NavBar.jsx deleted file mode 100644 index ddf909f9..00000000 --- a/webserver/src/components/Old/NavBar.jsx +++ /dev/null @@ -1,36 +0,0 @@ -import {GENERAL_CITATION, GITHUB_REPO} from "./Constants" - -export default function NavBar() { - - return ( - - ) -} - - \ No newline at end of file diff --git a/webserver/src/components/Old/SVGCarousel.jsx b/webserver/src/components/Old/SVGCarousel.jsx deleted file mode 100644 index 0c955b72..00000000 --- a/webserver/src/components/Old/SVGCarousel.jsx +++ /dev/null @@ -1,63 +0,0 @@ -import "react-responsive-carousel/lib/styles/carousel.min.css"; -// import { Carousel } from 'react-responsive-carousel'; -import {useCallback, useState} from "react"; - -export default function SVGCarousel({svgs}) { - - let [index, setIndex] = useState(0); - - const next = (() => { - let newIndex = index + 1 - if (newIndex >= svgs.length) { - newIndex = 0; - } - setIndex(newIndex); - - }) - - const prev = (() => { - let newIndex = index - 1 - if (newIndex < 0) { - newIndex = svgs.length - 1 - } - setIndex(newIndex); - }) - - const handleMoorhenClick = ((xyz) => { - // parse_id() - // sendToMoorhen() - }) - - const ref = useCallback((node) => { - let useList = document.querySelectorAll('use') - - for (let i = 0; i < useList.length; i++) { - useList[i].addEventListener("click", (e) => { - console.log(useList[i].id) - }) - } - - document.querySelectorAll("svg")[0].setAttribute("width", "50vw") - document.querySelectorAll("svg")[0].setAttribute("height", "100%") - }) - - return ( -
- -
-

Glycans

-
- -
-
-
- -
- - {index + 1}/{svgs.length} - -
-
- - ); -} \ No newline at end of file diff --git a/webserver/src/components/PDBFetch/PDBFetch.jsx b/webserver/src/components/PDBFetch/PDBFetch.jsx new file mode 100644 index 00000000..dd1392a3 --- /dev/null +++ b/webserver/src/components/PDBFetch/PDBFetch.jsx @@ -0,0 +1,47 @@ +import { useEffect, useState } from "react"; + +export default function PDBFetch({PDBCode, setPDBCode, submitPressed}) { + + const [pdb, setPDB] = useState("") + + useEffect( () => { + if (pdb.length != 4) { return } + if (!pdb.match(/^[a-z0-9]+$/i)) { return } + + setPDBCode(pdb) + submitPressed(true) + }, [pdb]) + + return ( + <> + {PDBCode != true ? +
+ +
: + <> + } + + ) +} \ No newline at end of file diff --git a/webserver/src/components/PrivateerDisplay/SNFG.jsx b/webserver/src/components/PrivateerDisplay/SNFG.jsx index 700a31ce..b1697f67 100644 --- a/webserver/src/components/PrivateerDisplay/SNFG.jsx +++ b/webserver/src/components/PrivateerDisplay/SNFG.jsx @@ -1,22 +1,21 @@ import {lazy, useEffect, useRef, useState} from "react"; -// import SVGTable from "../SVGTable/SVGTable"; -import {MoorhenMolecule} from 'moorhen' +import {MoorhenMap, MoorhenMolecule} from 'moorhen' import GlycanDetail from "../GlycanDetail/GlycanDetail" const SVGTable = lazy(() => import('../SVGTable/SVGTable')); -const initialMoleculesState = [] - -export default function SNFG({tableData, fileName, pdbString}) { - +export default function SNFG(props) { const [rowClicked, setRowClicked] = useState(false) const [rowID, setRowID] = useState(0) const [hideMoorhen, setHideMoorhen] = useState(true) const [allowRowClick, setAllowRowClick] = useState(false) + const [dataLoaded, setDataLoaded] = useState(false) + const [cootInitialized, setCootInitialized] = useState(false) const controls = useRef() const [molecule, setMolecule] = useState() + const [map, setMap] = useState() const forwardControls = (forwardedControls) => { setCootInitialized(true) controls.current = forwardedControls @@ -24,25 +23,15 @@ export default function SNFG({tableData, fileName, pdbString}) { const [yScrollPosition, setYScrollPosition] = useState(0) - - // DEBUG ONLY useEffect(() => { - if (cootInitialized && controls.current) { - // whatever you want to do with moorhen has to wait for cootInitialized to be true + async function load_map_and_model() { + if (cootInitialized && controls.current && !dataLoaded) { setAllowRowClick(true) - } - }, [cootInitialized, controls.current]) - - - useEffect(() => { - setYScrollPosition(window.scrollY) - - if (cootInitialized) { let newMolecule = new MoorhenMolecule(controls.current.commandCentre, controls.current.glRef, controls.current.monomerLibrary) - newMolecule.loadToCootFromString(pdbString, 'mol-1').then(() => { + newMolecule.loadToCootFromString(props.fileContent, 'mol-1').then(() => { controls.current.changeMolecules({action: 'Add', item: newMolecule}); newMolecule.fetchIfDirtyAndDraw('CBs').then(() => { - let id = tableData[rowID].id + let id = props.tableData[rowID].id let sugar_name = id.split("-")[0] let sugar_id = id.split("-")[1].split("/")[0].split(":")[0] @@ -55,31 +44,87 @@ export default function SNFG({tableData, fileName, pdbString}) { } ) }) + + const map = new MoorhenMap(controls.current.commandCentre, controls.current.glRef); + const mapMetadata = { + F: "FWT", + PHI: "PHWT", + Fobs: "FP", + SigFobs: "SIGFP", + FreeR: "FREE", + isDifference: false, + useWeight: false, + calcStructFact: true, + } + if (props.PDBCode == "") { + await map.loadToCootFromMtzData(props.mtzData, "map-1", mapMetadata) + } + else { + await map.loadToCootFromMapData(props.mtzData, "map-1", false) + + } + map.suggestedContourLevel = 0.3 + console.log("Suggested level", map.suggestedContourLevel, map) + controls.current.changeMaps({ action: "Add", item: map }) + controls.current.setActiveMap(map) + setMap(map) + setDataLoaded(true) + } + } + load_map_and_model() + }, [cootInitialized]) + + + useEffect(() => { + async function move_view() { + if (!cootInitialized) {return} + + setYScrollPosition(window.scrollY) + let id = props.tableData[rowID].id + let sugar_name = id.split("-")[0] + let sugar_id = id.split("-")[1].split("/")[0].split(":")[0] + let sugar_chain = id.split("/")[1].split("_")[0] + + let center_string = sugar_chain + "/" + sugar_id + "(" + sugar_name + ")" + const selectedMolecule = controls.current.molecules.find((molecule) => molecule.name === "mol-1") + await selectedMolecule.centreOn(center_string) window.scrollTo(0, 0) setHideMoorhen(false) } + move_view() }, [rowClicked]) + let glycanDetailProps = { + tableData:props.tableData, + hideMoorhen:hideMoorhen, + setHideMoorhen:setHideMoorhen, + rowID:rowID, + forwardControls:forwardControls, + scrollPosition:yScrollPosition, + controls:controls, + molecule:molecule, + map:map + } + + let svgTableProps = { + tableData:props.tableData, + allowRowClick:allowRowClick, + rowClick:rowClicked, + setRowClicked:setRowClicked, + setRowID:setRowID + } + return (
-

Detected {tableData.length} Glycans - in {fileName}

- +

Detected {props.tableData.length} Glycans + in {props.fileName}

+
- +
) diff --git a/webserver/src/components/Submit/Submit.jsx b/webserver/src/components/Submit/Submit.jsx new file mode 100644 index 00000000..471d4e11 --- /dev/null +++ b/webserver/src/components/Submit/Submit.jsx @@ -0,0 +1,56 @@ +import Molecule from "../../assets/Molecule" + +function FileLine({icon, name}) { + return ( +
+
+ {icon} +
+

{name}

+
+ ) +} + +export default function Submit({coordinateFile, reflectionFile, submitPressed, setResetApp, allowSubmit}) { + + const getFileList = () => { + const array = [] + if (coordinateFile) { + array.push(} name={coordinateFile.name} key={"c"}/>) + } + if (reflectionFile) { + array.push(} name={reflectionFile.name} key={"r"}/>) + } + return array + } + + return ( +
+ +

File uploaded:

+ {getFileList()} + + +
+ + + {allowSubmit ? : + } + +
+
+ ) +} \ No newline at end of file diff --git a/webserver/src/components/TorsionPlot/TorsionMultiPlot.jsx b/webserver/src/components/TorsionPlot/TorsionMultiPlot.jsx index c3053495..9bf6e947 100644 --- a/webserver/src/components/TorsionPlot/TorsionMultiPlot.jsx +++ b/webserver/src/components/TorsionPlot/TorsionMultiPlot.jsx @@ -62,7 +62,6 @@ export default function TorsionMultiPlot({torsions, tab, setTab}) { const [linkage_array, sorted_linkage_array] = sortTorsions(torsions) useEffect(() => { - console.log(tab) setTab(0) }, []) diff --git a/webserver/src/components/Upload/Upload.jsx b/webserver/src/components/Upload/Upload.jsx new file mode 100644 index 00000000..551411f1 --- /dev/null +++ b/webserver/src/components/Upload/Upload.jsx @@ -0,0 +1,69 @@ +import { useEffect, useState } from "react"; +import UploadButton from "./UploadButton" +import Submit from "../Submit/Submit"; +import PDBFetch from "../PDBFetch/PDBFetch"; + +export default function Upload(props) { + const [showUploadAgain, setShowUploadAgain] = useState(true) + const [showSubmit, setShowSubmit] = useState(false) + const [allowSubmit, setAllowSubmit] = useState(false) + const [showPDBFetch, setShowPDBFetch] = useState(true) + + useEffect(() => { + setShowPDBFetch(true) + }, [props.resetApp]) + + useEffect(() => { + if (props.coordinateFile && props.reflectionFile) { + setShowSubmit(true) + setShowUploadAgain(false) + setAllowSubmit(true) + setShowPDBFetch(false) + } + + if (props.coordinateFile && !props.reflectionFile) { + setShowSubmit(true) + setShowUploadAgain(true) + setAllowSubmit(true) + setShowPDBFetch(false) + } + + if (!props.coordinateFile && props.reflectionFile) { + setShowSubmit(true) + setShowUploadAgain(true) + setAllowSubmit(false) + setShowPDBFetch(false) + } + + if (!props.coordinateFile && !props.reflectionFile) { + setShowSubmit(false) + setShowUploadAgain(true) + setAllowSubmit(false) + setShowPDBFetch(true) + } + }, [props.coordinateFile, props.reflectionFile]) + + return ( +
+ { showUploadAgain == true ? : <>} + {showSubmit == true ? + : <>} + + {showPDBFetch == true ? +
OR
+ : + <>} + {showPDBFetch == true ? + + : + <>} + +
+ ) +} \ No newline at end of file diff --git a/webserver/src/common/Upload.jsx b/webserver/src/components/Upload/UploadButton.jsx similarity index 79% rename from webserver/src/common/Upload.jsx rename to webserver/src/components/Upload/UploadButton.jsx index ec850253..50dc5876 100644 --- a/webserver/src/common/Upload.jsx +++ b/webserver/src/components/Upload/UploadButton.jsx @@ -1,10 +1,23 @@ import { useEffect, useState } from "react"; -export default function Upload({setFile}) { +export default function UploadButton({setCoordinateFile, setReflectionFile}) { const fileUpload = (e) => { if (e.target.files) { - setFile(e.target.files[0]) + for (let i = 0; i < e.target.files.length; i++) { + let splitname = e.target.files[i].name.split(".") + let ext = splitname[splitname.length-1] + + if (ext == "pdb" || ext == "cif" || ext == "mmcif") { + setCoordinateFile(e.target.files[i]) + } + else if (ext == "mtz") { + setReflectionFile(e.target.files[i]) + } + else { + console.error("Unknown File Type.") + } + } } } @@ -21,7 +34,7 @@ export default function Upload({setFile}) { e.preventDefault(); e.stopPropagation(); if (e.dataTransfer.files[0]) { - setFile(e.dataTransfer.files[0]) + setCoordinateFile(e.dataTransfer.files[0]) } setDragActive(false) }; @@ -38,10 +51,10 @@ export default function Upload({setFile}) {

Choose a file

-

PDB or mmCIF only.
Files will never be +

PDB, mmCIF or MTZ.
Files will never be sent externally.

- :