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 += '