from __future__ import absolute_import import webbrowser import os.path import time import sys from math import sqrt import openmm.app as app import openmm.unit as unit from openmm.vec3 import Vec3 from .pdbfixer import PDBFixer, proteinResidues, dnaResidues, rnaResidues, _guessFileFormat from . import uiserver if sys.version_info >= (3,0): from io import StringIO else: from cStringIO import StringIO def loadHtmlFile(name): htmlPath = os.path.join(os.path.dirname(__file__), 'html') file = os.path.join(htmlPath, name) return open(file).read() cachedImages = {} def loadImageFile(name): global cachedImages if name not in cachedImages: imagePath = os.path.join(os.path.dirname(__file__), 'images') file = os.path.join(imagePath, name) cachedImages[name] = open(file, 'rb').read() return cachedImages[name] def controlsCallback(parameters, handler): if 'newfile' in parameters: displayStartPage() if 'quit' in parameters: handler.sendResponse(loadHtmlFile("quit.html")) uiserver.server.shutdown() global uiIsRunning uiIsRunning = False def imageCallback(parameters, handler): name = parameters['name'][0] image = loadImageFile(name) type = None if name.endswith('.png'): type = 'image/png' elif name.endswith('.jpeg') or name.endswith('.jpg'): type = 'image/jpeg' handler.sendResponse(image, type=type) def startPageCallback(parameters, handler): global fixer if 'type' in parameters: if parameters.getfirst('type') == 'local': filename = parameters['pdbfile'].filename file = StringIO(parameters['pdbfile'].value.decode()) if _guessFileFormat(file, filename) == 'pdbx': fixer = PDBFixer(pdbxfile=file) else: fixer = PDBFixer(pdbfile=file) fixer.source = filename else: id = parameters.getfirst('pdbid') try: fixer = PDBFixer(pdbid=id) except Exception as e: import traceback print(traceback.format_exc()) handler.sendResponse( header + "

Unable to download the PDB file. " + "This may indicate an invalid PDB identifier, " + "or an error in network connectivity.

" + "

{}

".format(e) + loadHtmlFile("error.html")) displayDeleteChainsPage() def deleteChainsPageCallback(parameters, handler): global heterogens heterogens = parameters.getfirst('heterogens') numChains = len(list(fixer.topology.chains())) deleteIndices = [i for i in range(numChains) if 'include'+str(i) not in parameters] fixer.removeChains(deleteIndices) displayAddResiduesPage() def addResiduesPageCallback(parameters, handler): keys = [key for key in sorted(fixer.missingResidues)] for i, key in enumerate(keys): if 'add'+str(i) not in parameters: del fixer.missingResidues[key] displayConvertResiduesPage() def convertResiduesPageCallback(parameters, handler): for i in range(len(fixer.nonstandardResidues)): if 'convert'+str(i) in parameters: fixer.nonstandardResidues[i] = (fixer.nonstandardResidues[i][0], parameters.getfirst('residue'+str(i))) fixer.replaceNonstandardResidues() displayMissingAtomsPage() def missingAtomsPageCallback(parameters, handler): fixer.addMissingAtoms() displayAddHydrogensPage() def addHydrogensPageCallback(parameters, handler): if 'addhydrogens' in parameters: pH = float(parameters.getfirst('ph')) fixer.addMissingHydrogens(pH) if 'addwater' in parameters: padding, boxSize, boxVectors = None, None, None if parameters.getfirst('boxType') == 'geometry': geompadding = float(parameters.getfirst('geomPadding')) * unit.nanometer geometry = parameters.getfirst('geometryDropdown') base_size = float(parameters.getfirst('maxMolecularAxis')) * unit.nanometer if geometry == 'cube': padding = geompadding elif geometry == 'truncatedOctahedron': vectors = Vec3(1,0,0), Vec3(1/3,2*sqrt(2)/3,0), Vec3(-1/3,sqrt(2)/3,sqrt(6)/3) boxVectors = [(base_size+geompadding)*v for v in vectors] elif geometry == 'rhombicDodecahedron': vectors = Vec3(1,0,0), Vec3(0,1,0), Vec3(0.5,0.5,sqrt(2)/2) boxVectors = [(base_size+geompadding)*v for v in vectors] else: boxSize = (float(parameters.getfirst('boxx')), float(parameters.getfirst('boxy')), float(parameters.getfirst('boxz')))*unit.nanometer ionicStrength = float(parameters.getfirst('ionicstrength'))*unit.molar positiveIon = parameters.getfirst('positiveion')+'+' negativeIon = parameters.getfirst('negativeion')+'-' fixer.addSolvent(boxSize, padding, boxVectors, positiveIon, negativeIon, ionicStrength) if 'addmembrane' in parameters: lipidType = parameters.getfirst('lipidType') padding = float(parameters.getfirst('membranePadding'))*unit.nanometer ionicStrength = float(parameters.getfirst('ionicstrength'))*unit.molar positiveIon = parameters.getfirst('positiveion')+'+' negativeIon = parameters.getfirst('negativeion')+'-' fixer.addMembrane(lipidType, 0*unit.nanometer, padding, positiveIon, negativeIon, ionicStrength) displaySaveFilePage() def saveFilePageCallback(parameters, handler): if 'pdb' in parameters: output = StringIO() if fixer.source is not None: output.write("REMARK 1 PDBFIXER FROM: %s\n" % fixer.source) try: app.PDBFile.writeFile(fixer.topology, fixer.positions, output, True) except AssertionError: print handler.sendDownload(output.getvalue(), 'output.pdb') elif 'pdbx' in parameters: output = StringIO() if fixer.source is not None: output.write("# Created with PDBFixer from: %s\n" % fixer.source) try: app.PDBxFile.writeFile(fixer.topology, fixer.positions, output, True) except AssertionError: print handler.sendDownload(output.getvalue(), 'output.cif') else: displayStartPage() def displayStartPage(): uiserver.setCallback(startPageCallback) uiserver.setContent(header+loadHtmlFile("start.html")) def displayDeleteChainsPage(): uiserver.setCallback(deleteChainsPageCallback) numChains = len(list(fixer.topology.chains())) table = "" for i, chain in enumerate(fixer.topology.chains()): residues = list(r.name for r in chain.residues()) if any(r in proteinResidues for r in residues): content = "Protein" elif any(r in rnaResidues for r in residues): content = "RNA" elif any(r in dnaResidues for r in residues): content = "DNA" else: content = ', '.join(set(residues)) table += ' %s%d%s\n' % (chain.id, len(residues), content, i) uiserver.setContent(header+loadHtmlFile("removeChains.html") % (numChains, table)) def displayAddResiduesPage(): uiserver.setCallback(addResiduesPageCallback) fixer.findMissingResidues() if len(fixer.missingResidues) == 0: displayConvertResiduesPage() return table = "" chains = list(fixer.topology.chains()) for i, key in enumerate(sorted(fixer.missingResidues)): residues = fixer.missingResidues[key] chain = chains[key[0]] chainResidues = list(chain.residues()) if key[1] < len(chainResidues): offset = int(chainResidues[key[1]].id)-len(residues)-1 else: offset = int(chainResidues[-1].id) table += ' %s%d to %d%s\n' % (chain.id, offset+1, offset+len(residues), ', '.join(residues), i) uiserver.setContent(header+loadHtmlFile("addResidues.html") % table) def displayConvertResiduesPage(): uiserver.setCallback(convertResiduesPageCallback) fixer.findNonstandardResidues() if len(fixer.nonstandardResidues) == 0: displayMissingAtomsPage() return table = '' nucleotides = ['DA', 'DC', 'DG', 'DT', 'A', 'C', 'G', 'T'] for i in range(len(fixer.nonstandardResidues)): residue, replaceWith = fixer.nonstandardResidues[i] if replaceWith in proteinResidues: replacements = proteinResidues else: replacements = nucleotides options = '' for res in replacements: selected = '' if res == replaceWith: selected = ' selected' options += '' % (res, selected, res) table += ' %s%s %s\n' % (residue.chain.id, residue.name, residue.id, i, options, i) uiserver.setContent(header+loadHtmlFile("convertResidues.html") % table) def displayMissingAtomsPage(): uiserver.setCallback(missingAtomsPageCallback) if heterogens == 'none': fixer.removeHeterogens(False) elif heterogens == 'water': fixer.removeHeterogens(True) fixer.findMissingAtoms() allResidues = list(set(fixer.missingAtoms.keys()).union(fixer.missingTerminals.keys())) allResidues.sort(key=lambda x: x.index) if len(allResidues) == 0: fixer.addMissingAtoms() displayAddHydrogensPage() return table = "" for residue in allResidues: atoms = [] if residue in fixer.missingAtoms: atoms.extend(atom.name for atom in fixer.missingAtoms[residue]) if residue in fixer.missingTerminals: atoms.extend(atom for atom in fixer.missingTerminals[residue]) table += ' %s%s %s%s\n' % (residue.chain.id, residue.name, residue.id, ', '.join(atoms)) uiserver.setContent(header+loadHtmlFile("addHeavyAtoms.html") % table) def displayAddHydrogensPage(): uiserver.setCallback(addHydrogensPageCallback) dimensions = "" if fixer.topology.getUnitCellDimensions() is not None: dimensions = "Crystallographic unit cell:%.3f%.3f%.3f" % fixer.topology.getUnitCellDimensions().value_in_unit(unit.nanometer) sizeRange = tuple(max((pos[i] for pos in fixer.positions))-min((pos[i] for pos in fixer.positions)) for i in range(3)) dimensions += "Box containing all atoms:%.3f%.3f%.3f" % tuple(x.value_in_unit(unit.nanometer) for x in sizeRange) uiserver.setContent(header+loadHtmlFile("addHydrogens.html") % dimensions) def displaySaveFilePage(): uiserver.setCallback(saveFilePageCallback) uiserver.setContent(header+loadHtmlFile("saveFile.html")) def launchUI(): global header header = loadHtmlFile("header.html") uiserver.beginServing() uiserver.setCallback(controlsCallback, "/controls") uiserver.setCallback(imageCallback, "/image") displayStartPage() url = 'http://localhost:'+str(uiserver.server.server_address[1]) print("PDBFixer running: %s " % url) webbrowser.open(url) # the uiserver is running in a background daemon thread that dies whenever # the main thread exits. So, to keep the whole process alive, we just sleep # here in the main thread. When Control-C is called, the main thread shuts # down and then the uiserver exits. Without this daemon/sleep combo, the # process cannot be killed with Control-C. Reference stack overflow link: # http://stackoverflow.com/a/11816038/1079728 global uiIsRunning uiIsRunning = True while uiIsRunning: time.sleep(0.5)