static void RunJobAsymmetricPair(object start) { JobStartParamsAsymmetricPair startParams = (JobStartParamsAsymmetricPair)start; int count = 0; IEnumerable <FusionDesignInfo> fusions = Fuse.Fusion2.GetSplices(startParams.PeptideN, startParams.RangeN, startParams.PeptideC, startParams.RangeC, (int)startParams.TopX); lock (lockFileIO) { foreach (FusionDesignInfo fusion in fusions) { // Output files string identifier = String.Format("PAIR_{0}_{1}_{2}_{3}", startParams.OutputPrefix, startParams.PdbCodeN, startParams.PdbCodeC, count++); // -resfile Resfile resfile = new Resfile(); fusion.DesignablePositions.ToList().ForEach(item => resfile.SetNotAminoAcids(0, item, "MW")); // Set the designable residues, disallowing Met and Trp entirely fusion.ImmutablePositions.ToList().ForEach(item => resfile.SetNativeRotamer(0, item)); // Set the immutable positions, overriding any designable ones if they conflict File.AppendAllLines(identifier + ".resfile", resfile.GetFileText()); // -scores File.AppendAllText("scores_CXR.txt", String.Format("{0} {1:F2}\n", identifier, fusion.Score)); // -forward folding fixed-backbone ranges File.AppendAllText(identifier + ".fixed_ranges", String.Format("fixedbb_range1={0}-{1} fixedbb_range2={2}-{3}", 1, fusion.IdentityRanges[0].End + 1, fusion.IdentityRanges[1].Start + 1, fusion.Peptide.Count)); // -pdbs PdbQuick.Save(identifier + "_monomer.pdb", new IChain[] { fusion.Peptide }); PdbQuick.Save(identifier + "_multichain.pdb", fusion.PdbOutputChains); } } Console.WriteLine("Completed triplet [N-term {0}]:[C-term {1}], {2:F2}% ({3}/{4})", startParams.PdbCodeN, startParams.PdbCodeC, (float)startParams.Counter.Complete / startParams.Counter.Total * 100, startParams.Counter.Complete, startParams.Counter.Total); startParams.Counter.IncrementComplete(); _threadCountSemaphore.Release(); }
static void RunJobAngleCXCX(object start) { JobStartParamsCXCX startParams = (JobStartParamsCXCX)start; int count = 0; // Get a bunch of fusions with the h**o-oligomer axes positioned such that after transformation by the symmetry definition's first coordinate system transformation, // the axes overlap the first and second repeating unit axes SymmetryBuilder builder = startParams.Symmetry; CoordinateSystem coordinateSystem1 = builder.GetPrincipalCoordinateSystem(startParams.UnitId1); CoordinateSystem coordinateSystem2 = builder.GetPrincipalCoordinateSystem(startParams.UnitId2); Line principalAxis1 = Line.CreateFromPointAndDirection(coordinateSystem1.Translation, coordinateSystem1.UnitX); // The rosetta symdefs axes are along X of each transformed coordinate system, but something not requiring foreknowledge would be nice. Line principalAxis2 = Line.CreateFromPointAndDirection(coordinateSystem2.Translation, coordinateSystem2.UnitX); // The rosetta symdefs axes are along X of each transformed coordinate system, but something not requiring foreknowledge would be nice. Quaternion premultiply = Quaternion.Inverse(coordinateSystem1.Transform.Rotation); principalAxis1.Direction = Vector3.Transform(principalAxis1.Direction, premultiply); principalAxis2.Direction = Vector3.Transform(principalAxis2.Direction, premultiply); principalAxis1.Point = Vector3.Transform(principalAxis1.Point, premultiply); principalAxis2.Point = Vector3.Transform(principalAxis2.Point, premultiply); TwoAxisRealignment axisAlignmentUtility = TwoAxisRealignment.Create((float)startParams.AngleDegrees, principalAxis1, principalAxis2); List <FusionDesignInfo> fusions = Fuse.SymmetricFusionGenerator.CnCn(startParams.Cx1, startParams.Cx2, startParams.ChainCount1, startParams.ChainCount2, startParams.AngleDegrees, axisAlignmentUtility); int writtenOutCount = 0; foreach (FusionDesignInfo fusion in fusions) { // Create the pdb chains as per the symmetry builder and find whether any of these copies clashes bool fullSystemClashes = false; List <Chain> outputChains = new List <Chain>(); if (builder is PxSymmetryBuilder) { TwoAxisFusionDesignInfo twoAxisFusion = (TwoAxisFusionDesignInfo)fusion; PxSymmetryBuilder pxBuilder = (PxSymmetryBuilder)builder; pxBuilder.Scale = Line.GetDistance(twoAxisFusion.Axis1, twoAxisFusion.Axis2.Point) / Line.GetDistance(principalAxis1, principalAxis2.Point); //pxBuilder.Scale = 2 * Line.GetDistance(twoAxisFusion.Axis2, twoAxisFusion.Axis1.Point); } CoordinateSystem[] coordinateSystems = builder.GetCoordinateSystems(startParams.UnitId1); for (int i = 0; i < coordinateSystems.Length; i++) { outputChains.Add(new Chain(fusion.Peptide)); outputChains[i].Transform(coordinateSystems[i].Transform); if (i > 0 && Clash.AnyContact(outputChains[0], outputChains[i], Clash.ContactType.MainchainMainchainClash)) { fullSystemClashes = true; break; } } #if DEBUG IChain[] originalChains = fusion.PdbOutputChains; #endif fusion.PdbOutputChains = outputChains.ToArray(); if (fullSystemClashes || writtenOutCount >= startParams.TopX) { continue; } lock (lockFileIO) { // Output files string identifier = String.Format("CXCX_{0}_{1}_{2}_{3}", startParams.OutputPrefix, startParams.PdbCodeBundle1, startParams.PdbCodeBundle2, count++); // -resfile Resfile resfile = new Resfile(); fusion.DesignablePositions.ToList().ForEach(item => resfile.SetNotAminoAcids(0, item, "MW")); // Set the designable residues, disallowing Met and Trp entirely fusion.ImmutablePositions.ToList().ForEach(item => resfile.SetNativeRotamer(0, item)); // Set the immutable positions, overriding any designable ones if they conflict File.AppendAllLines(identifier + ".resfile", resfile.GetFileText()); // -scores File.AppendAllText("scores_CXCX.txt", String.Format("{0} {1:F2}\n", identifier, fusion.Score)); // -forward folding fixed-backbone ranges File.AppendAllText(identifier + ".fixed_ranges", String.Format("fixedbb_range1={0}-{1} fixedbb_range2={2}-{3}", 1, fusion.IdentityRanges[0].End + 1, fusion.IdentityRanges[1].Start + 1, fusion.Peptide.Count)); // -pdbs PdbQuick.Save(identifier + "_monomer.pdb", new IChain[] { fusion.Peptide }); PdbQuick.Save(identifier + "_multichain.pdb", fusion.PdbOutputChains); #if DEBUG PdbQuick.Save(identifier + "_2axis.pdb", originalChains); #endif } } Console.WriteLine("Completed triplet [Bundle {0}]:[Bundle {1}], {2:F2} degrees, {3:F2}% ({4}/{5})", startParams.PdbCodeBundle1, startParams.PdbCodeBundle2, startParams.AngleDegrees, startParams.Counter.PercentComplete, startParams.Counter.Complete, startParams.Counter.Total); startParams.Counter.IncrementComplete(); _threadCountSemaphore.Release(); }