public Cubic1D2(float2[] data)
{
Data = data;
Breaks = new[] { data[0].X, data[1].X };
Coefficients = new float4[1];
float h = data[1].X - data[0].X;
float del = (data[1].Y - data[0].Y) / h;
float[] slopes = { del, del };
float[] dzzdx = new float[1];
for (int i = 0; i < 1; i++)
dzzdx[i] = (del - slopes[i]) / h;
float[] dzdxdx = new float[1];
for (int i = 0; i < 1; i++)
dzdxdx[i] = (slopes[i + 1] - del) / h;
for (int i = 0; i < 1; i++)
Coefficients[i] = new float4((dzdxdx[i] - dzzdx[i]) / h,
2f * dzzdx[i] - dzdxdx[i],
slopes[i],
data[i].Y);
}
public Cubic1D(float2[] data)
{
// Sort points to go strictly from left to right.
List<float2> DataList = data.ToList();
DataList.Sort((p1, p2) => p1.X.CompareTo(p2.X));
data = DataList.ToArray();
Data = data;
Breaks = data.Select(i => i.X).ToArray();
Coefficients = new float4[data.Length - 1];
float[] h = MathHelper.Diff(data.Select(i => i.X).ToArray());
float[] del = MathHelper.Div(MathHelper.Diff(data.Select(i => i.Y).ToArray()), h);
float[] slopes = GetPCHIPSlopes(data, del);
float[] dzzdx = new float[del.Length];
for (int i = 0; i < dzzdx.Length; i++)
dzzdx[i] = (del[i] - slopes[i]) / h[i];
float[] dzdxdx = new float[del.Length];
for (int i = 0; i < dzdxdx.Length; i++)
dzdxdx[i] = (slopes[i + 1] - del[i]) / h[i];
for (int i = 0; i < Coefficients.Length; i++)
Coefficients[i] = new float4((dzdxdx[i] - dzzdx[i]) / h[i],
2f * dzzdx[i] - dzdxdx[i],
slopes[i],
data[i].Y);
}
public static float2 Mean(IEnumerable<float2> data)
{
float2 Sum = new float2(0, 0);
foreach (var p in data)
Sum += p;
return Sum / data.Count();
}
public Image(float2[][] data, int3 dims, bool isft = false, bool ishalf = false)
{
Dims = dims;
IsFT = isft;
IsComplex = true;
IsHalf = ishalf;
UpdateHostWithComplex(data);
IsHostDirty = true;
}
public Image GetSubtomoImages(Image tiltStack, int size, float3[] coords, bool normalize = false, float imageScale = 1.0f)
{
float3[] ImagePositions = GetPositionInImages(coords);
if (imageScale != 1.0f)
for (int i = 0; i < ImagePositions.Length; i++)
ImagePositions[i] *= imageScale;
Image Result = new Image(new int3(size, size, NTilts));
float[][] ResultData = Result.GetHost(Intent.Write);
float3[] Shifts = new float3[NTilts];
int3 DimsStack = tiltStack.Dims;
Parallel.For(0, NTilts, t =>
{
ImagePositions[t] -= size / 2;
int2 IntPosition = new int2((int)ImagePositions[t].X, (int)ImagePositions[t].Y);
float2 Residual = new float2(-(ImagePositions[t].X - IntPosition.X), -(ImagePositions[t].Y - IntPosition.Y));
Shifts[t] = new float3(Residual);
float[] OriginalData;
lock (tiltStack)
OriginalData = tiltStack.GetHost(Intent.Read)[t];
float[] ImageData = ResultData[t];
for (int y = 0; y < size; y++)
{
int PosY = (y + IntPosition.Y + DimsStack.Y) % DimsStack.Y;
for (int x = 0; x < size; x++)
{
int PosX = (x + IntPosition.X + DimsStack.X) % DimsStack.X;
ImageData[y * size + x] = OriginalData[PosY * DimsStack.X + PosX];
}
}
});
if (normalize)
GPU.NormParticles(Result.GetDevice(Intent.Read),
Result.GetDevice(Intent.Write),
Result.Dims.Slice(),
(uint)(MainWindow.Options.ExportParticleRadius / CTF.PixelSize),
true,
(uint)NTilts);
Result.RemapToFT();
Result.ShiftSlices(Shifts);
Image ResultFT = Result.AsFFT();
Result.Dispose();
return ResultFT;
}
private void ImageDisplay_OnPreviewMouseMove(object sender, MouseEventArgs e)
{
CanvasTrack.Children.Clear();
if (Movie == null)
return;
double Scale = ScaleFactor * 10;
// Get motion track at mouse position.
{
Point MousePos = e.GetPosition(CanvasTrack);
float2 NormalizedPosition = new float2((float)(MousePos.X / CanvasTrack.Width),
(float)(MousePos.Y / CanvasTrack.Height));
float2[] TrackData = Movie.GetMotionTrack(NormalizedPosition, 1);
if (TrackData == null)
return;
Point[] TrackPoints = TrackData.Select(v => new Point((-v.X + TrackData[0].X) * Scale, (-v.Y + TrackData[0].Y) * Scale)).ToArray();
// Construct path.
Path TrackPath = new Path()
{
Stroke = new SolidColorBrush(Colors.DeepSkyBlue),
StrokeThickness = 2.5
};
PolyLineSegment PlotSegment = new PolyLineSegment(TrackPoints, true);
PathFigure PlotFigure = new PathFigure
{
Segments = new PathSegmentCollection { PlotSegment },
StartPoint = TrackPoints[0]
};
TrackPath.Data = new PathGeometry { Figures = new PathFigureCollection { PlotFigure } };
var TrackShadow = new DropShadowEffect
{
Opacity = 2,
Color = Colors.Black,
BlurRadius = 6,
ShadowDepth = 0,
RenderingBias = RenderingBias.Quality
};
TrackPath.Effect = TrackShadow;
TrackPath.PreviewMouseWheel += ImageDisplay_MouseWheel;
TrackPath.PreviewMouseMove += ImageDisplay_OnPreviewMouseMove;
CanvasTrack.Children.Add(TrackPath);
Canvas.SetLeft(TrackPath, MousePos.X);
Canvas.SetTop(TrackPath, MousePos.Y);
for (int z = 0; z < TrackPoints.Length / 1 + 1; z++)
{
Point DotPosition = TrackPoints[Math.Min(TrackPoints.Length - 1, z * 1)];
Ellipse Dot = new Ellipse()
{
Width = 4,
Height = 4,
Fill = new SolidColorBrush(Colors.DeepSkyBlue),
StrokeThickness = 0,
Effect = TrackShadow
};
Dot.PreviewMouseWheel += ImageDisplay_MouseWheel;
Dot.PreviewMouseMove += ImageDisplay_OnPreviewMouseMove;
CanvasTrack.Children.Add(Dot);
Canvas.SetLeft(Dot, MousePos.X + DotPosition.X - 2.0);
Canvas.SetTop(Dot, MousePos.Y + DotPosition.Y - 2.0);
}
}
Movie TempMovie = Movie;
Parallel.For(0, 10, y =>
{
for (int x = 0; x < 10; x++)
{
float2 NormalizedPosition = new float2((x + 1) * (1f / 12f), (y + 1) * (1f / 12f));
float2[] TrackData = TempMovie.GetMotionTrack(NormalizedPosition, 1);
if (TrackData == null)
continue;
Point[] TrackPoints = TrackData.Select(v => new Point((-v.X + TrackData[0].X) * Scale, (-v.Y + TrackData[0].Y) * Scale)).ToArray();
// Construct path.
CanvasTrack.Dispatcher.InvokeAsync(() =>
{
Path TrackPath = new Path()
{
Stroke = new SolidColorBrush(Colors.White),
StrokeThickness = 2.0
};
PolyLineSegment PlotSegment = new PolyLineSegment(TrackPoints, true);
PathFigure PlotFigure = new PathFigure
{
Segments = new PathSegmentCollection { PlotSegment },
StartPoint = TrackPoints[0]
};
TrackPath.Data = new PathGeometry { Figures = new PathFigureCollection { PlotFigure } };
TrackPath.PreviewMouseWheel += ImageDisplay_MouseWheel;
TrackPath.PreviewMouseMove += ImageDisplay_OnPreviewMouseMove;
CanvasTrack.Children.Add(TrackPath);
Canvas.SetLeft(TrackPath, NormalizedPosition.X * CanvasTrack.Width);
Canvas.SetTop(TrackPath, NormalizedPosition.Y * CanvasTrack.Height);
});
}
});
}
public void GetSubtomo(Image tiltStack, float3 coords, float3 angles, Image ctfCoords, out Image subtomo, out Image subtomoCTF, int planForw = -1, int planBack = -1, int planForwCTF = -1)
{
int Size = ctfCoords.Dims.X;
float3[] ImageAngles = GetAngleInImages(coords);
Image ImagesFT = GetSubtomoImages(tiltStack, Size, coords, true);
Image CTFs = GetSubtomoCTFs(coords, ctfCoords, true, false, false);
//Image CTFWeights = GetSubtomoCTFs(coords, ctfCoords, true, true);
ImagesFT.Multiply(CTFs); // Weight and phase-flip image FTs by CTF, which still has its sign here
//ImagesFT.Multiply(CTFWeights);
CTFs.Abs(); // CTF has to be positive from here on since image FT phases are now flipped
// CTF has to be converted to complex numbers with imag = 0, and weighted by itself
float2[] CTFsComplexData = new float2[CTFs.ElementsComplex];
float[] CTFsContinuousData = CTFs.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
CTFsComplexData[i] = new float2(CTFsContinuousData[i] * CTFsContinuousData[i], 0);
Image CTFsComplex = new Image(CTFsComplexData, CTFs.Dims, true);
Projector ProjSubtomo = new Projector(new int3(Size, Size, Size), 2);
lock (GPU.Sync)
ProjSubtomo.BackProject(ImagesFT, CTFs, ImageAngles);
subtomo = ProjSubtomo.Reconstruct(false, planForw, planBack, planForwCTF);
ProjSubtomo.Dispose();
GPU.NormParticles(subtomo.GetDevice(Intent.Read),
subtomo.GetDevice(Intent.Write),
subtomo.Dims,
(uint)(MainWindow.Options.ExportParticleRadius / CTF.PixelSize),
false,
1);
//subtomo = new Image(new int3(1, 1, 1));
Projector ProjCTF = new Projector(new int3(Size, Size, Size), 2);
lock (GPU.Sync)
ProjCTF.BackProject(CTFsComplex, CTFs, ImageAngles);
subtomoCTF = ProjCTF.Reconstruct(true, planForw, planBack, planForwCTF);
ProjCTF.Dispose();
//subtomoCTF = new Image(new int3(1, 1, 1));
ImagesFT.Dispose();
CTFs.Dispose();
//CTFWeights.Dispose();
CTFsComplex.Dispose();
}
public float3(float2 v)
{
X = v.X;
Y = v.Y;
Z = 0f;
}
private void UpdateLines()
{
MainCanvas.Children.Clear();
float2 Center = new float2((float)ActualWidth / 2f, (float)ActualHeight / 2f);
float StepX = PointsX > 1 ? 1f / (float)(PointsX - 1) : 0f;
float StepY = PointsY > 1 ? 1f / (float)(PointsY - 1) : 0f;
float2 Origin = new float2(PointsX > 1 ? 0 : 0.5f, PointsY > 1 ? 0 : 0.5f);
float2 VecX = new float2((float) ActualWidth / 2f, (float) ActualHeight / 2f);
float2 VecY = new float2(-(float) ActualWidth / 2f, (float) ActualHeight / 2f);
float2 Offset = new float2((float)ActualWidth / 2f, 0f);
for (int x = 0; x < PointsX; x++)
{
float2 From = new float2(Origin.X + x * StepX, Origin.Y);
From = new float2(VecX.X * From.X + VecY.X * From.Y + Offset.X, VecX.Y * From.X + VecY.Y * From.Y + Offset.Y);
float2 To = new float2(Origin.X + x * StepX, Origin.Y + (PointsY - 1) * StepY);
To = new float2(VecX.X * To.X + VecY.X * To.Y + Offset.X, VecX.Y * To.X + VecY.Y * To.Y + Offset.Y);
if (PointsY > 1)
{
Line XLine = new Line();
XLine.Stroke = new SolidColorBrush(Colors.Black);
XLine.X1 = From.X;
XLine.Y1 = From.Y;
XLine.X2 = To.X;
XLine.Y2 = To.Y;
MainCanvas.Children.Add(XLine);
}
else
{
Ellipse XCircle = new Ellipse();
XCircle.Fill = new SolidColorBrush(Colors.Black);
XCircle.Width = 4;
XCircle.Height = 4;
MainCanvas.Children.Add(XCircle);
Canvas.SetLeft(XCircle, From.X - 2f);
Canvas.SetTop(XCircle, From.Y - 2f);
}
if (PointsZ > 1 && (x == PointsX - 1 || PointsY <= 1))
{
for (int z = 1; z < Math.Min(4, PointsZ); z++)
{
float GreyValue = z / 5f;
Color LineColor = Color.FromScRgb(1f, GreyValue, GreyValue, GreyValue);
if (PointsY > 1)
{
Line XLine = new Line();
XLine.Stroke = new SolidColorBrush(LineColor);
XLine.X1 = From.X;
XLine.Y1 = From.Y + 4 * z;
XLine.X2 = To.X;
XLine.Y2 = To.Y + 4 * z;
MainCanvas.Children.Add(XLine);
}
else
{
Ellipse XCircle = new Ellipse();
XCircle.Fill = new SolidColorBrush(LineColor);
XCircle.Width = 4;
XCircle.Height = 4;
MainCanvas.Children.Add(XCircle);
Canvas.SetLeft(XCircle, From.X - 2f);
Canvas.SetTop(XCircle, From.Y - 2f + 4 * z);
}
}
}
}
for (int y = 0; y < PointsY; y++)
{
float2 From = new float2(Origin.X, Origin.Y + y * StepY);
From = new float2(VecX.X * From.X + VecY.X * From.Y + Offset.X, VecX.Y * From.X + VecY.Y * From.Y + Offset.Y);
float2 To = new float2(Origin.X + (PointsX - 1) * StepX, Origin.Y + y * StepY);
To = new float2(VecX.X * To.X + VecY.X * To.Y + Offset.X, VecX.Y * To.X + VecY.Y * To.Y + Offset.Y);
if (PointsX > 1)
{
Line YLine = new Line();
YLine.Stroke = new SolidColorBrush(Colors.Black);
YLine.X1 = From.X;
YLine.Y1 = From.Y;
YLine.X2 = To.X;
YLine.Y2 = To.Y;
MainCanvas.Children.Add(YLine);
}
else
{
Ellipse YCircle = new Ellipse();
YCircle.Fill = new SolidColorBrush(Colors.Black);
YCircle.Width = 4;
YCircle.Height = 4;
MainCanvas.Children.Add(YCircle);
Canvas.SetLeft(YCircle, From.X - 2f);
Canvas.SetTop(YCircle, From.Y - 2f);
}
if (PointsZ > 1 && (y == PointsY - 1 || PointsX <= 1))
{
for (int z = 1; z < Math.Min(4, PointsZ); z++)
{
float GreyValue = z / 5f;
Color LineColor = Color.FromScRgb(1f, GreyValue, GreyValue, GreyValue);
if (PointsX > 1)
{
Line YLine = new Line();
YLine.Stroke = new SolidColorBrush(LineColor);
YLine.X1 = From.X;
YLine.Y1 = From.Y + 4 * z;
YLine.X2 = To.X;
YLine.Y2 = To.Y + 4 * z;
MainCanvas.Children.Add(YLine);
}
else
{
Ellipse YCircle = new Ellipse();
YCircle.Fill = new SolidColorBrush(LineColor);
YCircle.Width = 4;
YCircle.Height = 4;
MainCanvas.Children.Add(YCircle);
Canvas.SetLeft(YCircle, From.X - 2f);
Canvas.SetTop(YCircle, From.Y - 2f + 4 * z);
}
}
}
}
}
public Image AlignOneTiltMovie(Image tiltMovie, Image template, float initialAngle, float2 initialShift, float resolution)
{
float DownscaleFactor = (float)CTF.PixelSize * 2 / resolution;
//template.Bandpass(0.02f, DownscaleFactor, false);
//tiltMovie.Bandpass(0.02f, DownscaleFactor, false);
//template = template.AsPadded(new int2(template.Dims) - 512);
int2 DimsTemplate = new int2(template.Dims);
int2 DimsTemplateCoarse = new int2(DimsTemplate) * DownscaleFactor / 2 * 2;
int2 DimsFrame = new int2(tiltMovie.Dims);
int NFrames = tiltMovie.Dims.Z;
//GPU.Normalize(tiltMovie.GetDevice(Intent.Read),
// tiltMovie.GetDevice(Intent.Write),
// (uint)tiltMovie.ElementsSliceReal,
// (uint)tiltMovie.Dims.Z);
Image TemplateCoarse = template.AsScaled(DimsTemplateCoarse);
float GlobalAngle = initialAngle;
float ConditioningAngle = 180f / DimsFrame.X;
CubicGrid GridFrameX = new CubicGrid(new int3(1, 1, 1), initialShift.X, initialShift.X, Dimension.X);
CubicGrid GridFrameY = new CubicGrid(new int3(1, 1, 1), initialShift.Y, initialShift.Y, Dimension.X);
Action<double[]> SetFromVector = input =>
{
GlobalAngle = (float)input[0] * ConditioningAngle;
GridFrameX = new CubicGrid(GridFrameX.Dimensions, input.Skip(1).Take((int)GridFrameX.Dimensions.Elements()).Select(v => (float)v).ToArray());
GridFrameY = new CubicGrid(GridFrameY.Dimensions, input.Skip(1 + (int)GridFrameX.Dimensions.Elements()).Take((int)GridFrameY.Dimensions.Elements()).Select(v => (float)v).ToArray());
};
Func<double[], double[]> EvalIndividual = input =>
{
SetFromVector(input);
Image Transformed;
float GridStep = 1f / Math.Max(NFrames - 1, 1);
float2[] FrameShifts = new float2[NFrames];
for (int i = 0; i < NFrames; i++)
FrameShifts[i] = new float2(GridFrameX.GetInterpolated(new float3(0.5f, 0.5f, i * GridStep)),
GridFrameY.GetInterpolated(new float3(0.5f, 0.5f, i * GridStep)));
float[] FrameAngles = new float[NFrames].Select(v => -GlobalAngle * Helper.ToRad).ToArray();
Image MovieCopy = new Image(IntPtr.Zero, tiltMovie.Dims);
//MovieCopy.ShiftSlicesMassive(FrameShifts);
GPU.ShiftAndRotate2D(tiltMovie.GetDevice(Intent.Read),
MovieCopy.GetDevice(Intent.Write),
DimsFrame,
Helper.ToInterleaved(FrameShifts),
FrameAngles,
(uint)NFrames);
Transformed = MovieCopy.AsPadded(DimsTemplate);
MovieCopy.Dispose();
Transformed.MultiplySlices(template);
Image Sums = new Image(IntPtr.Zero, new int3(NFrames, 1, 1));
GPU.Sum(Transformed.GetDevice(Intent.Read),
Sums.GetDevice(Intent.Write),
(uint)Transformed.ElementsSliceReal,
(uint)NFrames);
Transformed.Dispose();
double[] Result = new double[NFrames];
for (int i = 0; i < NFrames; i++)
Result[i] = Sums.GetHost(Intent.Read)[0][i] / Transformed.ElementsSliceReal * 100;
return Result;
};
Func<double[], double> Eval = input =>
{
double[] Scores = EvalIndividual(input);
double Score = Scores.Sum();
Debug.WriteLine(Score);
return Score;
};
Func<double[], double[]> Grad = input =>
{
double Delta = 0.1 / DownscaleFactor;
double[] Result = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
double[] InputPlus = input.ToArray();
InputPlus[i] += Delta;
double ScorePlus = EvalIndividual(InputPlus).Sum();
double[] InputMinus = input.ToArray();
InputMinus[i] -= Delta;
double ScoreMinus = EvalIndividual(InputMinus).Sum();
Result[i] = (ScorePlus - ScoreMinus) / (Delta * 2);
}
return Result;
};
List<double> StartList = new List<double>();
StartList.Add(GlobalAngle / ConditioningAngle);
StartList.AddRange(GridFrameX.FlatValues.Select(v => (double)v));
StartList.AddRange(GridFrameY.FlatValues.Select(v => (double)v));
double[] StartVector = StartList.ToArray();
BroydenFletcherGoldfarbShanno Optimizer = new BroydenFletcherGoldfarbShanno(StartVector.Length, Eval, Grad);
Optimizer.Maximize(StartVector);
TemplateCoarse.Dispose();
return null;
}
public void Correlate(Image tiltStack, Image reference, int size, float lowpassAngstrom, float highpassAngstrom, int3 volumeDimensions, int healpixOrder, string symmetry = "C1")
{
if (!Directory.Exists(CorrelationDir))
Directory.CreateDirectory(CorrelationDir);
float DownscaleFactor = lowpassAngstrom / (float)(CTF.PixelSize * 2);
Image DownscaledStack = tiltStack.AsScaledMassive(new int2(tiltStack.Dims) / DownscaleFactor / 2 * 2);
tiltStack.FreeDevice();
float HighpassNyquist = (float)(CTF.PixelSize * 2) * DownscaleFactor / highpassAngstrom;
DownscaledStack.Bandpass(HighpassNyquist, 1, false);
Image ScaledReference = reference.AsScaled(reference.Dims / DownscaleFactor / 2 * 2);
reference.FreeDevice();
Image PaddedReference = ScaledReference.AsPadded(new int3(size, size, size));
ScaledReference.Dispose();
PaddedReference.Bandpass(HighpassNyquist, 1, true);
Projector ProjectorReference = new Projector(PaddedReference, 2);
PaddedReference.Dispose();
VolumeDimensions = volumeDimensions / DownscaleFactor / 2 * 2;
int SizeCropped = size / 2;
int3 Grid = (VolumeDimensions + SizeCropped - 1) / SizeCropped;
List<float3> GridCoords = new List<float3>();
for (int z = 0; z < Grid.Z; z++)
for (int y = 0; y < Grid.Y; y++)
for (int x = 0; x < Grid.X; x++)
GridCoords.Add(new float3(x * SizeCropped + SizeCropped / 2,
y * SizeCropped + SizeCropped / 2,
z * SizeCropped + SizeCropped / 2));
float3[] HealpixAngles = Helper.GetHealpixAngles(healpixOrder, symmetry).Select(a => a * Helper.ToRad).ToArray();
Image CTFCoords = GetCTFCoords(size, (int)(size * DownscaleFactor));
float[] OutputCorr = new float[VolumeDimensions.Elements()];
int PlanForw, PlanBack, PlanForwCTF;
Projector.GetPlans(new int3(size, size, size), 2, out PlanForw, out PlanBack, out PlanForwCTF);
int BatchSize = 16;
for (int b = 0; b < GridCoords.Count; b += BatchSize)
{
int CurBatch = Math.Min(BatchSize, GridCoords.Count - b);
Image Subtomos = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch), true, true);
Image SubtomoCTFs = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch), true);
for (int st = 0; st < CurBatch; st++)
{
Image ImagesFT = GetSubtomoImages(DownscaledStack, size, GridCoords[b + st], true);
Image CTFs = GetSubtomoCTFs(GridCoords[b + st], CTFCoords);
//Image CTFWeights = GetSubtomoCTFs(GridCoords[b + st], CTFCoords, true, true);
ImagesFT.Multiply(CTFs); // Weight and phase-flip image FTs by CTF, which still has its sign here
//ImagesFT.Multiply(CTFWeights);
CTFs.Abs(); // CTF has to be positive from here on since image FT phases are now flipped
// CTF has to be converted to complex numbers with imag = 0, and weighted by itself
float2[] CTFsComplexData = new float2[CTFs.ElementsComplex];
float[] CTFsContinuousData = CTFs.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
CTFsComplexData[i] = new float2(CTFsContinuousData[i] * CTFsContinuousData[i], 0);
Image CTFsComplex = new Image(CTFsComplexData, CTFs.Dims, true);
Projector ProjSubtomo = new Projector(new int3(size, size, size), 2);
lock (GPU.Sync)
ProjSubtomo.BackProject(ImagesFT, CTFs, GetAngleInImages(GridCoords[b + st]));
Image Subtomo = ProjSubtomo.Reconstruct(false, PlanForw, PlanBack, PlanForwCTF);
ProjSubtomo.Dispose();
/*Image CroppedSubtomo = Subtomo.AsPadded(new int3(SizeCropped, SizeCropped, SizeCropped));
CroppedSubtomo.WriteMRC(ParticlesDir + RootName + "_" + (b + st).ToString("D5") + ".mrc");
CroppedSubtomo.Dispose();*/
Projector ProjCTF = new Projector(new int3(size, size, size), 2);
lock (GPU.Sync)
ProjCTF.BackProject(CTFsComplex, CTFs, GetAngleInImages(GridCoords[b + st]));
Image SubtomoCTF = ProjCTF.Reconstruct(true, PlanForw, PlanBack, PlanForwCTF);
ProjCTF.Dispose();
GPU.FFT(Subtomo.GetDevice(Intent.Read), Subtomos.GetDeviceSlice(size * st, Intent.Write), Subtomo.Dims, 1);
GPU.CopyDeviceToDevice(SubtomoCTF.GetDevice(Intent.Read), SubtomoCTFs.GetDeviceSlice(size * st, Intent.Write), SubtomoCTF.ElementsReal);
ImagesFT.Dispose();
CTFs.Dispose();
//CTFWeights.Dispose();
CTFsComplex.Dispose();
Subtomo.Dispose();
SubtomoCTF.Dispose();
}
Image BestCorrelation = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch));
Image BestRot = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch));
Image BestTilt = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch));
Image BestPsi = new Image(IntPtr.Zero, new int3(size, size, size * CurBatch));
GPU.CorrelateSubTomos(ProjectorReference.Data.GetDevice(Intent.Read),
ProjectorReference.Oversampling,
ProjectorReference.Data.Dims,
Subtomos.GetDevice(Intent.Read),
SubtomoCTFs.GetDevice(Intent.Read),
new int3(size, size, size),
(uint)CurBatch,
Helper.ToInterleaved(HealpixAngles),
(uint)HealpixAngles.Length,
MainWindow.Options.ExportParticleRadius / ((float)CTF.PixelSize * DownscaleFactor),
BestCorrelation.GetDevice(Intent.Write),
BestRot.GetDevice(Intent.Write),
BestTilt.GetDevice(Intent.Write),
BestPsi.GetDevice(Intent.Write));
for (int st = 0; st < CurBatch; st++)
{
Image ThisCorrelation = new Image(BestCorrelation.GetDeviceSlice(size * st, Intent.Read), new int3(size, size, size));
Image CroppedCorrelation = ThisCorrelation.AsPadded(new int3(SizeCropped, SizeCropped, SizeCropped));
//CroppedCorrelation.WriteMRC(CorrelationDir + RootName + "_" + (b + st).ToString("D5") + ".mrc");
float[] SubCorr = CroppedCorrelation.GetHostContinuousCopy();
int3 Origin = new int3(GridCoords[b + st]) - SizeCropped / 2;
for (int z = 0; z < SizeCropped; z++)
{
int zVol = Origin.Z + z;
if (zVol >= VolumeDimensions.Z)
continue;
for (int y = 0; y < SizeCropped; y++)
{
int yVol = Origin.Y + y;
if (yVol >= VolumeDimensions.Y)
continue;
for (int x = 0; x < SizeCropped; x++)
{
int xVol = Origin.X + x;
if (xVol >= VolumeDimensions.X)
continue;
OutputCorr[(zVol * VolumeDimensions.Y + yVol) * VolumeDimensions.X + xVol] = SubCorr[(z * SizeCropped + y) * SizeCropped + x];
}
}
}
CroppedCorrelation.Dispose();
ThisCorrelation.Dispose();
}
Subtomos.Dispose();
SubtomoCTFs.Dispose();
BestCorrelation.Dispose();
BestRot.Dispose();
BestTilt.Dispose();
BestPsi.Dispose();
}
GPU.DestroyFFTPlan(PlanForw);
GPU.DestroyFFTPlan(PlanBack);
GPU.DestroyFFTPlan(PlanForwCTF);
CTFCoords.Dispose();
ProjectorReference.Dispose();
DownscaledStack.Dispose();
Image OutputCorrImage = new Image(OutputCorr, VolumeDimensions);
OutputCorrImage.WriteMRC(CorrelationDir + RootName + ".mrc");
OutputCorrImage.Dispose();
}
public void PerformOptimizationStep(Star tableIn, Image tiltStack, int size, int3 volumeDimensions, Dictionary<int, Projector> references, float resolution, Dictionary<int, Projector> outReconstructions, Dictionary<int, Projector> outCTFReconstructions)
{
VolumeDimensions = volumeDimensions;
#region Get rows from table
List<int> RowIndices = new List<int>();
string[] ColumnMicrographName = tableIn.GetColumn("rlnMicrographName");
for (int i = 0; i < ColumnMicrographName.Length; i++)
if (ColumnMicrographName[i].Contains(RootName + "."))
RowIndices.Add(i);
if (RowIndices.Count == 0)
return;
int NParticles = RowIndices.Count;
#endregion
#region Make sure all columns and directories are there
if (!tableIn.HasColumn("rlnImageName"))
tableIn.AddColumn("rlnImageName");
if (!tableIn.HasColumn("rlnCtfImage"))
tableIn.AddColumn("rlnCtfImage");
if (!tableIn.HasColumn("rlnParticleSelectZScore"))
tableIn.AddColumn("rlnParticleSelectZScore");
if (!Directory.Exists(ParticlesDir))
Directory.CreateDirectory(ParticlesDir);
if (!Directory.Exists(ParticleCTFDir))
Directory.CreateDirectory(ParticleCTFDir);
#endregion
#region Get subtomo positions from table
float3[] ParticleOrigins = new float3[NParticles];
float3[] ParticleOrigins2 = new float3[NParticles];
float3[] ParticleAngles = new float3[NParticles];
float3[] ParticleAngles2 = new float3[NParticles];
int[] ParticleSubset = new int[NParticles];
{
string[] ColumnPosX = tableIn.GetColumn("rlnCoordinateX");
string[] ColumnPosY = tableIn.GetColumn("rlnCoordinateY");
string[] ColumnPosZ = tableIn.GetColumn("rlnCoordinateZ");
string[] ColumnOriginX = tableIn.GetColumn("rlnOriginX");
string[] ColumnOriginY = tableIn.GetColumn("rlnOriginY");
string[] ColumnOriginZ = tableIn.GetColumn("rlnOriginZ");
string[] ColumnAngleRot = tableIn.GetColumn("rlnAngleRot");
string[] ColumnAngleTilt = tableIn.GetColumn("rlnAngleTilt");
string[] ColumnAnglePsi = tableIn.GetColumn("rlnAnglePsi");
string[] ColumnSubset = tableIn.GetColumn("rlnRandomSubset");
string[] ColumnPosX2 = tableIn.GetColumn("rlnOriginXPrior");
string[] ColumnPosY2 = tableIn.GetColumn("rlnOriginYPrior");
string[] ColumnPosZ2 = tableIn.GetColumn("rlnOriginZPrior");
string[] ColumnAngleRot2 = tableIn.GetColumn("rlnAngleRotPrior");
string[] ColumnAngleTilt2 = tableIn.GetColumn("rlnAngleTiltPrior");
string[] ColumnAnglePsi2 = tableIn.GetColumn("rlnAnglePsiPrior");
for (int i = 0; i < NParticles; i++)
{
float3 Pos = new float3(float.Parse(ColumnPosX[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnPosY[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnPosZ[RowIndices[i]], CultureInfo.InvariantCulture));
float3 Pos2 = Pos;
//if (ColumnPosX2 != null && ColumnPosY2 != null && ColumnPosZ2 != null)
// Pos2 = new float3(float.Parse(ColumnPosX2[RowIndices[i]], CultureInfo.InvariantCulture),
// float.Parse(ColumnPosY2[RowIndices[i]], CultureInfo.InvariantCulture),
// float.Parse(ColumnPosZ2[RowIndices[i]], CultureInfo.InvariantCulture));
float3 Shift = new float3(float.Parse(ColumnOriginX[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnOriginY[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnOriginZ[RowIndices[i]], CultureInfo.InvariantCulture));
ParticleOrigins[i] = Pos - Shift;
ParticleOrigins2[i] = Pos2 - Shift;
float3 Angle = new float3(float.Parse(ColumnAngleRot[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnAngleTilt[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnAnglePsi[RowIndices[i]], CultureInfo.InvariantCulture));
float3 Angle2 = Angle;
//if (ColumnAngleRot2 != null && ColumnAngleTilt2 != null && ColumnAnglePsi2 != null)
// Angle2 = new float3(float.Parse(ColumnAngleRot2[RowIndices[i]], CultureInfo.InvariantCulture),
// float.Parse(ColumnAngleTilt2[RowIndices[i]], CultureInfo.InvariantCulture),
// float.Parse(ColumnAnglePsi2[RowIndices[i]], CultureInfo.InvariantCulture));
ParticleAngles[i] = Angle;
ParticleAngles2[i] = Angle2;
ParticleSubset[i] = int.Parse(ColumnSubset[RowIndices[i]]);
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateX", ParticleOrigins[i].X.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateY", ParticleOrigins[i].Y.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateZ", ParticleOrigins[i].Z.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnOriginX", "0.0");
tableIn.SetRowValue(RowIndices[i], "rlnOriginY", "0.0");
tableIn.SetRowValue(RowIndices[i], "rlnOriginZ", "0.0");
}
}
#endregion
#region Deal with subsets
List<int> SubsetIDs = new List<int>();
foreach (var i in ParticleSubset)
if (!SubsetIDs.Contains(i))
SubsetIDs.Add(i);
SubsetIDs.Sort();
// For each subset, create a list of its particle IDs
Dictionary<int, List<int>> SubsetParticleIDs = SubsetIDs.ToDictionary(subsetID => subsetID, subsetID => new List<int>());
for (int i = 0; i < ParticleSubset.Length; i++)
SubsetParticleIDs[ParticleSubset[i]].Add(i);
foreach (var list in SubsetParticleIDs.Values)
list.Sort();
// Note where each subset starts and ends in a unified, sorted (by subset) particle ID list
Dictionary<int, Tuple<int, int>> SubsetRanges = new Dictionary<int, Tuple<int, int>>();
{
int Start = 0;
foreach (var pair in SubsetParticleIDs)
{
SubsetRanges.Add(pair.Key, new Tuple<int, int>(Start, Start + pair.Value.Count));
Start += pair.Value.Count;
}
}
List<int> SubsetContinuousIDs = new List<int>();
foreach (var pair in SubsetParticleIDs)
SubsetContinuousIDs.AddRange(pair.Value);
// Reorder particle information to match the order of SubsetContinuousIDs
ParticleOrigins = SubsetContinuousIDs.Select(i => ParticleOrigins[i]).ToArray();
ParticleOrigins2 = SubsetContinuousIDs.Select(i => ParticleOrigins2[i]).ToArray();
ParticleAngles = SubsetContinuousIDs.Select(i => ParticleAngles[i]).ToArray();
ParticleAngles2 = SubsetContinuousIDs.Select(i => ParticleAngles2[i]).ToArray();
ParticleSubset = SubsetContinuousIDs.Select(i => ParticleSubset[i]).ToArray();
#endregion
if (GridMovementX.Dimensions.Elements() == 1)
{
int MaxSlice = SubsetRanges.Last().Value.Item2 > 100 ? 1 : 1;
GridMovementX = new CubicGrid(new int3(MaxSlice, MaxSlice, NTilts));
GridMovementY = new CubicGrid(new int3(MaxSlice, MaxSlice, NTilts));
//GridLocalX = new CubicGrid(new int3(4, 4, 4));
//GridLocalY = new CubicGrid(new int3(4, 4, 4));
//GridLocalZ = new CubicGrid(new int3(4, 4, 4));
GridAngleX = new CubicGrid(new int3(1, 1, NTilts));
GridAngleY = new CubicGrid(new int3(1, 1, NTilts));
GridAngleZ = new CubicGrid(new int3(1, 1, NTilts));
}
if (GridLocalX.Dimensions.Elements() == 1)
{
GridLocalX = new CubicGrid(new int3(4, 4, 4));
GridLocalY = new CubicGrid(new int3(4, 4, 4));
GridLocalZ = new CubicGrid(new int3(4, 4, 4));
}
//else
//{
// GridMovementX = GridMovementX.Resize(new int3(4, 4, NTilts));
// GridMovementY = GridMovementY.Resize(new int3(4, 4, NTilts));
//}
int CoarseSize = (int)Math.Round(size * ((float)CTF.PixelSize * 2 / resolution)) / 2 * 2;
int3 CoarseDims = new int3(CoarseSize, CoarseSize, 1);
// Positions the particles were extracted at/shifted to, to calculate effectively needed shifts later
float2[] ExtractedAt = new float2[NParticles * NTilts];
// Extract images, mask and resize them, create CTFs
Image ParticleImages = new Image(new int3(CoarseSize, CoarseSize, NParticles * NTilts), true, true);
Image ParticleCTFs = new Image(new int3(CoarseSize, CoarseSize, NParticles * NTilts), true);
Image ParticleWeights = null;
Image ShiftFactors = null;
#region Preflight
float KeepBFac = GlobalBfactor;
GlobalBfactor = 0;
{
Image CTFCoords = GetCTFCoords(CoarseSize, size);
#region Precalculate vectors for shifts in Fourier space
{
float2[] ShiftFactorsData = new float2[(CoarseSize / 2 + 1) * CoarseSize];
for (int y = 0; y < CoarseSize; y++)
for (int x = 0; x < CoarseSize / 2 + 1; x++)
{
int xx = x;
int yy = y < CoarseSize / 2 + 1 ? y : y - CoarseSize;
ShiftFactorsData[y * (CoarseSize / 2 + 1) + x] = new float2((float)-xx / size * 2f * (float)Math.PI,
(float)-yy / size * 2f * (float)Math.PI);
}
ShiftFactors = new Image(ShiftFactorsData, new int3(CoarseSize, CoarseSize, 1), true);
}
#endregion
#region Create mask with soft edge
Image Mask;
Image MaskSubt;
{
Image MaskBig = new Image(new int3(size, size, 1));
float MaskRadius = MainWindow.Options.ExportParticleRadius / (float)CTF.PixelSize;
float SoftEdge = 16f;
float[] MaskBigData = MaskBig.GetHost(Intent.Write)[0];
for (int y = 0; y < size; y++)
{
int yy = y - size / 2;
yy *= yy;
for (int x = 0; x < size; x++)
{
int xx = x - size / 2;
xx *= xx;
float R = (float)Math.Sqrt(xx + yy);
if (R <= MaskRadius)
MaskBigData[y * size + x] = 1;
else
MaskBigData[y * size + x] = (float)(Math.Cos(Math.Min(1, (R - MaskRadius) / SoftEdge) * Math.PI) * 0.5 + 0.5);
}
}
//MaskBig.WriteMRC("d_maskbig.mrc");
Mask = MaskBig.AsScaled(new int2(CoarseSize, CoarseSize));
Mask.RemapToFT();
MaskBigData = MaskBig.GetHost(Intent.Write)[0];
for (int y = 0; y < size; y++)
{
int yy = y - size / 2;
yy *= yy;
for (int x = 0; x < size; x++)
{
int xx = x - size / 2;
xx *= xx;
float R = (float)Math.Sqrt(xx + yy);
if (R <= 30)
MaskBigData[y * size + x] = 1;
else
MaskBigData[y * size + x] = 0;
}
}
MaskSubt = MaskBig.AsScaled(new int2(CoarseSize, CoarseSize));
MaskSubt.RemapToFT();
MaskBig.Dispose();
}
//Mask.WriteMRC("d_masksmall.mrc");
#endregion
#region Create Fourier space mask
Image FourierMask = new Image(CoarseDims, true);
{
float[] FourierMaskData = FourierMask.GetHost(Intent.Write)[0];
int MaxR2 = CoarseSize * CoarseSize / 4;
for (int y = 0; y < CoarseSize; y++)
{
int yy = y < CoarseSize / 2 + 1 ? y : y - CoarseSize;
yy *= yy;
for (int x = 0; x < CoarseSize / 2 + 1; x++)
{
int xx = x * x;
int R2 = yy + xx;
FourierMaskData[y * (CoarseSize / 2 + 1) + x] = R2 < MaxR2 ? 1 : 0;
}
}
}
#endregion
#region For each particle, create CTFs and extract & preprocess images for entire tilt series
for (int p = 0; p < NParticles; p++)
{
float3 ParticleCoords = ParticleOrigins[p];
float3[] Positions = GetPositionInImages(ParticleCoords);
float3[] ProjAngles = GetParticleAngleInImages(ParticleCoords, ParticleAngles[p]);
Image Extracted = new Image(new int3(size, size, NTilts));
float[][] ExtractedData = Extracted.GetHost(Intent.Write);
float3[] Residuals = new float3[NTilts];
Image SubtrahendsCTF = new Image(new int3(CoarseSize, CoarseSize, NTilts), true);
// Create CTFs
{
CTFStruct[] CTFParams = new CTFStruct[NTilts];
float GridStep = 1f / (NTilts - 1);
CTFStruct[] Params = new CTFStruct[NTilts];
for (int t = 0; t < NTilts; t++)
{
decimal Defocus = (decimal)Positions[t].Z;
decimal DefocusDelta = (decimal)GridCTFDefocusDelta.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
decimal DefocusAngle = (decimal)GridCTFDefocusAngle.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
CTF CurrCTF = CTF.GetCopy();
CurrCTF.Defocus = Defocus;
CurrCTF.DefocusDelta = DefocusDelta;
CurrCTF.DefocusAngle = DefocusAngle;
CurrCTF.Scale = (decimal)Math.Cos(Angles[t] * Helper.ToRad);
CurrCTF.Bfactor = (decimal)-Dose[t] * 8;
Params[t] = CurrCTF.ToStruct();
}
GPU.CreateCTF(ParticleCTFs.GetDeviceSlice(NTilts * p, Intent.Write),
CTFCoords.GetDevice(Intent.Read),
(uint)CoarseDims.ElementsFFT(),
Params,
false,
(uint)NTilts);
}
//{
// CTFStruct[] CTFParams = new CTFStruct[NTilts];
// float GridStep = 1f / (NTilts - 1);
// CTFStruct[] Params = new CTFStruct[NTilts];
// for (int t = 0; t < NTilts; t++)
// {
// decimal Defocus = (decimal)Positions[t].Z;
// decimal DefocusDelta = (decimal)GridCTFDefocusDelta.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
// decimal DefocusAngle = (decimal)GridCTFDefocusAngle.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
// CTF CurrCTF = CTF.GetCopy();
// CurrCTF.Defocus = Defocus;
// CurrCTF.DefocusDelta = DefocusDelta;
// CurrCTF.DefocusAngle = DefocusAngle;
// CurrCTF.Scale = 1;
// CurrCTF.Bfactor = 0;
// Params[t] = CurrCTF.ToStruct();
// }
// GPU.CreateCTF(SubtrahendsCTF.GetDevice(Intent.Write),
// CTFCoords.GetDevice(Intent.Read),
// (uint)CoarseDims.ElementsFFT(),
// Params,
// false,
// (uint)NTilts);
//}
// Extract images
{
for (int t = 0; t < NTilts; t++)
{
ExtractedAt[p * NTilts + t] = new float2(Positions[t].X, Positions[t].Y);
Positions[t] -= size / 2;
int2 IntPosition = new int2((int)Positions[t].X, (int)Positions[t].Y);
float2 Residual = new float2(-(Positions[t].X - IntPosition.X), -(Positions[t].Y - IntPosition.Y));
Residuals[t] = new float3(Residual / size * CoarseSize);
float[] OriginalData;
lock (tiltStack)
OriginalData = tiltStack.GetHost(Intent.Read)[t];
float[] ImageData = ExtractedData[t];
for (int y = 0; y < size; y++)
{
int PosY = (y + IntPosition.Y + tiltStack.Dims.Y) % tiltStack.Dims.Y;
for (int x = 0; x < size; x++)
{
int PosX = (x + IntPosition.X + tiltStack.Dims.X) % tiltStack.Dims.X;
ImageData[y * size + x] = OriginalData[PosY * tiltStack.Dims.X + PosX];
}
}
}
GPU.NormParticles(Extracted.GetDevice(Intent.Read),
Extracted.GetDevice(Intent.Write),
new int3(size, size, 1),
(uint)(MainWindow.Options.ExportParticleRadius / CTF.PixelSize),
true,
(uint)NTilts);
Image Scaled = Extracted.AsScaled(new int2(CoarseSize, CoarseSize));
//Scaled.WriteMRC("d_scaled.mrc");
Extracted.Dispose();
Scaled.ShiftSlices(Residuals);
Scaled.RemapToFT();
//GPU.NormalizeMasked(Scaled.GetDevice(Intent.Read),
// Scaled.GetDevice(Intent.Write),
// MaskSubt.GetDevice(Intent.Read),
// (uint)Scaled.ElementsSliceReal,
// (uint)NTilts);
//{
// //Image SubtrahendsFT = subtrahendReference.Project(new int2(CoarseSize, CoarseSize), ProjAngles, CoarseSize / 2);
// //SubtrahendsFT.Multiply(SubtrahendsCTF);
// //Image Subtrahends = SubtrahendsFT.AsIFFT();
// //SubtrahendsFT.Dispose();
// ////GPU.NormalizeMasked(Subtrahends.GetDevice(Intent.Read),
// //// Subtrahends.GetDevice(Intent.Write),
// //// MaskSubt.GetDevice(Intent.Read),
// //// (uint)Subtrahends.ElementsSliceReal,
// //// (uint)NTilts);
// //Scaled.Subtract(Subtrahends);
// //Subtrahends.Dispose();
// Image FocusMaskFT = maskReference.Project(new int2(CoarseSize, CoarseSize), ProjAngles, CoarseSize / 2);
// Image FocusMask = FocusMaskFT.AsIFFT();
// FocusMaskFT.Dispose();
// Scaled.Multiply(FocusMask);
// FocusMask.Dispose();
//}
Scaled.MultiplySlices(Mask);
GPU.FFT(Scaled.GetDevice(Intent.Read),
ParticleImages.GetDeviceSlice(p * NTilts, Intent.Write),
CoarseDims,
(uint)NTilts);
Scaled.Dispose();
SubtrahendsCTF.Dispose();
}
}
#endregion
ParticleCTFs.MultiplySlices(FourierMask);
Mask.Dispose();
FourierMask.Dispose();
MaskSubt.Dispose();
Image ParticleCTFsAbs = new Image(ParticleCTFs.GetDevice(Intent.Read), ParticleCTFs.Dims, true);
ParticleCTFsAbs.Abs();
ParticleWeights = ParticleCTFsAbs.AsSum2D();
ParticleCTFsAbs.Dispose();
{
float[] ParticleWeightsData = ParticleWeights.GetHost(Intent.ReadWrite)[0];
float Max = MathHelper.Max(ParticleWeightsData);
for (int i = 0; i < ParticleWeightsData.Length; i++)
ParticleWeightsData[i] /= Max;
}
CTFCoords.Dispose();
//Image CheckImages = ParticleImages.AsIFFT();
//CheckImages.WriteMRC("d_particleimages.mrc");
//CheckImages.Dispose();
//ParticleCTFs.WriteMRC("d_particlectfs.mrc");
}
GlobalBfactor = KeepBFac;
#endregion
bool DoPerParticleMotion = true;
bool DoImageAlignment = true;
#region BFGS evaluation and gradient
double[] StartParams;
Func<double[], Tuple<float2[], float3[]>> GetImageShiftsAndAngles;
Func<double[], float2[]> GetImageShifts;
Func<float3[], Image> GetProjections;
Func<double[], double[]> EvalIndividual;
Func<double[], double> Eval;
Func<double[], double[]> Gradient;
{
List<double> StartParamsList = new List<double>();
StartParamsList.AddRange(CreateVectorFromGrids(Dimensions.X));
StartParamsList.AddRange(CreateVectorFromParameters(ParticleOrigins, ParticleOrigins2, ParticleAngles, ParticleAngles2, size));
StartParams = StartParamsList.ToArray();
// Remember where the values for each grid are stored in the optimized vector
List<Tuple<int, int>> VectorGridRanges = new List<Tuple<int, int>>();
List<int> GridElements = new List<int>();
List<int> GridSliceElements = new List<int>();
{
int Start = 0;
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridMovementX.Dimensions.Elements()));
Start += (int)GridMovementX.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridMovementY.Dimensions.Elements()));
Start += (int)GridMovementY.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridAngleX.Dimensions.Elements()));
Start += (int)GridAngleX.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridAngleY.Dimensions.Elements()));
Start += (int)GridAngleY.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridAngleZ.Dimensions.Elements()));
Start += (int)GridAngleZ.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridLocalX.Dimensions.Elements()));
Start += (int)GridLocalX.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridLocalY.Dimensions.Elements()));
Start += (int)GridLocalY.Dimensions.Elements();
VectorGridRanges.Add(new Tuple<int, int>(Start, Start + (int)GridLocalZ.Dimensions.Elements()));
GridElements.Add((int)GridMovementX.Dimensions.Elements());
GridElements.Add((int)GridMovementY.Dimensions.Elements());
GridElements.Add((int)GridAngleX.Dimensions.Elements());
GridElements.Add((int)GridAngleY.Dimensions.Elements());
GridElements.Add((int)GridAngleZ.Dimensions.Elements());
GridElements.Add((int)GridLocalX.Dimensions.Elements());
GridElements.Add((int)GridLocalY.Dimensions.Elements());
GridElements.Add((int)GridLocalZ.Dimensions.Elements());
GridSliceElements.Add((int)GridMovementX.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridMovementY.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridAngleX.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridAngleY.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridAngleZ.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridLocalX.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridLocalY.Dimensions.ElementsSlice());
GridSliceElements.Add((int)GridLocalZ.Dimensions.ElementsSlice());
}
int NVectorGridParams = VectorGridRanges.Last().Item2;
int NVectorParticleParams = NParticles * 12;
GetImageShiftsAndAngles = input =>
{
// Retrieve particle positions & angles, and grids from input vector
float3[] NewPositions, NewPositions2, NewAngles, NewAngles2;
GetParametersFromVector(input, NParticles, size, out NewPositions, out NewPositions2, out NewAngles, out NewAngles2);
SetGridsFromVector(input, Dimensions.X);
// Using current positions, angles and grids, get parameters for image shifts and reference projection angles
float2[] ImageShifts = new float2[NParticles * NTilts];
float3[] ImageAngles = new float3[NParticles * NTilts];
float3[] PerTiltPositions = new float3[NParticles * NTilts];
float3[] PerTiltAngles = new float3[NParticles * NTilts];
int[] SortedDosePrecalc = IndicesSortedDose;
for (int p = 0; p < NParticles; p++)
{
if (DoPerParticleMotion)
{
float3 CoordsDiff = NewPositions2[p] - NewPositions[p];
float3 AnglesDiff = NewAngles2[p] - NewAngles[p];
for (int t = 0; t < NTilts; t++)
{
float DoseID = SortedDosePrecalc[t] / (float)(NTilts - 1);
PerTiltPositions[p * NTilts + t] = NewPositions[p] + CoordsDiff * DoseID;
PerTiltAngles[p * NTilts + t] = NewAngles[p] + AnglesDiff * DoseID;
}
}
else
{
for (int t = 0; t < NTilts; t++)
{
PerTiltPositions[p * NTilts + t] = NewPositions[p];
PerTiltAngles[p * NTilts + t] = NewAngles[p];
}
}
}
float3[] CurrPositions = GetPositionInImages(PerTiltPositions);
float3[] CurrAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
for (int i = 0; i < ImageShifts.Length; i++)
{
ImageShifts[i] = new float2(ExtractedAt[i].X - CurrPositions[i].X,
ExtractedAt[i].Y - CurrPositions[i].Y); // -diff because those are extraction positions, i. e. opposite direction of shifts
ImageAngles[i] = CurrAngles[i];
}
return new Tuple<float2[], float3[]>(ImageShifts, ImageAngles);
};
GetImageShifts = input =>
{
// Retrieve particle positions & angles, and grids from input vector
float3[] NewPositions, NewPositions2, NewAngles, NewAngles2;
GetParametersFromVector(input, NParticles, size, out NewPositions, out NewPositions2, out NewAngles, out NewAngles2);
SetGridsFromVector(input, Dimensions.X);
// Using current positions, angles and grids, get parameters for image shifts and reference projection angles
float2[] ImageShifts = new float2[NParticles * NTilts];
float3[] PerTiltPositions = new float3[NParticles * NTilts];
int[] SortedDosePrecalc = IndicesSortedDose;
for (int p = 0; p < NParticles; p++)
{
if (DoPerParticleMotion)
{
float3 CoordsDiff = NewPositions2[p] - NewPositions[p];
float3 AnglesDiff = NewAngles2[p] - NewAngles[p];
for (int t = 0; t < NTilts; t++)
{
float DoseID = SortedDosePrecalc[t] / (float)(NTilts - 1);
PerTiltPositions[p * NTilts + t] = NewPositions[p] + CoordsDiff * DoseID;
}
}
else
{
for (int t = 0; t < NTilts; t++)
PerTiltPositions[p * NTilts + t] = NewPositions[p];
}
}
float3[] CurrPositions = GetPositionInImages(PerTiltPositions);
for (int i = 0; i < ImageShifts.Length; i++)
ImageShifts[i] = new float2(ExtractedAt[i].X - CurrPositions[i].X,
ExtractedAt[i].Y - CurrPositions[i].Y); // -diff because those are extraction positions, i. e. opposite direction of shifts
return ImageShifts;
};
GetProjections = imageAngles =>
{
Image Projections = new Image(IntPtr.Zero, new int3(CoarseSize, CoarseSize, NParticles * NTilts), true, true);
foreach (var subset in SubsetRanges)
{
Projector Reference = references[subset.Key];
int SubsetStart = subset.Value.Item1 * NTilts;
int SubsetEnd = subset.Value.Item2 * NTilts;
float3[] SubsetAngles = imageAngles.Skip(SubsetStart).Take(SubsetEnd - SubsetStart).ToArray();
GPU.ProjectForward(Reference.Data.GetDevice(Intent.Read),
Projections.GetDeviceSlice(SubsetStart, Intent.Write),
Reference.Data.Dims,
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(SubsetAngles),
Reference.Oversampling,
(uint)(SubsetEnd - SubsetStart));
}
/*Image CheckProjections = Projections.AsIFFT();
//CheckProjections.RemapFromFT();
CheckProjections.WriteMRC("d_projections.mrc");
CheckProjections.Dispose();*/
return Projections;
};
EvalIndividual = input =>
{
Tuple<float2[], float3[]> ShiftsAndAngles = GetImageShiftsAndAngles(input);
Image Projections = GetProjections(ShiftsAndAngles.Item2);
float[] Results = new float[NParticles * NTilts];
GPU.TomoRefineGetDiff(ParticleImages.GetDevice(Intent.Read),
Projections.GetDevice(Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDevice(Intent.Read),
ParticleWeights.GetDevice(Intent.Read),
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(ShiftsAndAngles.Item1),
Results,
(uint)(NParticles * NTilts));
Projections.Dispose();
return Results.Select(i => (double)i).ToArray();
};
int OptimizationIterations = 0;
bool GetOut = false;
double Delta = 0.1;
float Delta2 = 2 * (float)Delta;
int[] WarpGridIDs = { 5, 6, 7 };
Dictionary<int, float2[][]> WiggleWeightsWarp = new Dictionary<int, float2[][]>();
foreach (var gridID in WarpGridIDs)
{
int NElements = GridElements[gridID];
WiggleWeightsWarp.Add(gridID, new float2[NElements][]);
for (int ge = 0; ge < NElements; ge++)
{
double[] InputMinus = new double[StartParams.Length], InputPlus = new double[StartParams.Length];
for (int i = 0; i < StartParams.Length; i++)
{
InputMinus[i] = StartParams[i];
InputPlus[i] = StartParams[i];
}
InputMinus[VectorGridRanges[gridID].Item1 + ge] -= Delta;
InputPlus[VectorGridRanges[gridID].Item1 + ge] += Delta;
float2[] ImageShiftsPlus = GetImageShifts(InputPlus);
float2[] ImageShiftsMinus = GetImageShifts(InputMinus);
float2[] Weights = new float2[ImageShiftsPlus.Length];
for (int i = 0; i < ImageShiftsPlus.Length; i++)
Weights[i] = (ImageShiftsPlus[i] - ImageShiftsMinus[i]) / Delta2;
WiggleWeightsWarp[gridID][ge] = Weights;
}
}
Eval = input =>
{
double Result = EvalIndividual(input).Sum();
lock (tableIn)
Debug.WriteLine(GPU.GetDevice() + ", " + RootName + ": " + Result);
OptimizationIterations++;
return Result;
};
Func<double[], double[], double, double[]> GradientParticles = (inputMinus, inputPlus, delta) =>
{
double[] EvalMinus = EvalIndividual(inputMinus);
double[] EvalPlus = EvalIndividual(inputPlus);
double[] Diff = new double[EvalMinus.Length];
for (int i = 0; i < Diff.Length; i++)
Diff[i] = (EvalPlus[i] - EvalMinus[i]) / (2 * delta);
return Diff;
};
Gradient = input =>
{
double[] Result = new double[input.Length];
if (OptimizationIterations > 60)
return Result;
float2[] ImageShiftGradients = new float2[NParticles * NTilts];
#region Compute gradient for individual image shifts
{
Tuple<float2[], float3[]> ShiftsAndAngles = GetImageShiftsAndAngles(input);
Image Projections = GetProjections(ShiftsAndAngles.Item2);
float2[] ShiftsXPlus = new float2[NParticles * NTilts];
float2[] ShiftsXMinus = new float2[NParticles * NTilts];
float2[] ShiftsYPlus = new float2[NParticles * NTilts];
float2[] ShiftsYMinus = new float2[NParticles * NTilts];
float2 DeltaX = new float2((float)Delta, 0);
float2 DeltaY = new float2(0, (float)Delta);
for (int i = 0; i < ShiftsXPlus.Length; i++)
{
ShiftsXPlus[i] = ShiftsAndAngles.Item1[i] + DeltaX;
ShiftsXMinus[i] = ShiftsAndAngles.Item1[i] - DeltaX;
ShiftsYPlus[i] = ShiftsAndAngles.Item1[i] + DeltaY;
ShiftsYMinus[i] = ShiftsAndAngles.Item1[i] - DeltaY;
}
float[] ScoresXPlus = new float[NParticles * NTilts];
float[] ScoresXMinus = new float[NParticles * NTilts];
float[] ScoresYPlus = new float[NParticles * NTilts];
float[] ScoresYMinus = new float[NParticles * NTilts];
GPU.TomoRefineGetDiff(ParticleImages.GetDevice(Intent.Read),
Projections.GetDevice(Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDevice(Intent.Read),
ParticleWeights.GetDevice(Intent.Read),
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(ShiftsXPlus),
ScoresXPlus,
(uint)(NParticles * NTilts));
GPU.TomoRefineGetDiff(ParticleImages.GetDevice(Intent.Read),
Projections.GetDevice(Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDevice(Intent.Read),
ParticleWeights.GetDevice(Intent.Read),
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(ShiftsXMinus),
ScoresXMinus,
(uint)(NParticles * NTilts));
GPU.TomoRefineGetDiff(ParticleImages.GetDevice(Intent.Read),
Projections.GetDevice(Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDevice(Intent.Read),
ParticleWeights.GetDevice(Intent.Read),
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(ShiftsYPlus),
ScoresYPlus,
(uint)(NParticles * NTilts));
GPU.TomoRefineGetDiff(ParticleImages.GetDevice(Intent.Read),
Projections.GetDevice(Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDevice(Intent.Read),
ParticleWeights.GetDevice(Intent.Read),
new int2(CoarseSize, CoarseSize),
Helper.ToInterleaved(ShiftsYMinus),
ScoresYMinus,
(uint)(NParticles * NTilts));
Projections.Dispose();
for (int i = 0; i < ImageShiftGradients.Length; i++)
{
ImageShiftGradients[i] = new float2((ScoresXPlus[i] - ScoresXMinus[i]) / Delta2,
(ScoresYPlus[i] - ScoresYMinus[i]) / Delta2);
}
}
#endregion
// First, do particle parameters, i. e. 3D position within tomogram, rotation, across 2 points in time
// Altering each particle's parameters results in a change in its NTilts images, but nothing else
{
int[] TranslationIDs = DoPerParticleMotion ? new[] { 0, 1, 2, 3, 4, 5 } : new[] { 0, 1, 2 };
int[] RotationIDs = DoPerParticleMotion ? new [] {6, 7, 8, 9, 10, 11} : new [] { 6, 7, 8};
foreach (var paramID in RotationIDs)
{
double[] InputMinus = new double[input.Length], InputPlus = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
InputMinus[i] = input[i];
InputPlus[i] = input[i];
}
for (int p = 0; p < NParticles; p++)
{
InputMinus[NVectorGridParams + p * 12 + paramID] -= Delta;
InputPlus[NVectorGridParams + p * 12 + paramID] += Delta;
}
double[] ResultParticles = GradientParticles(InputMinus, InputPlus, Delta);
for (int p = 0; p < NParticles; p++)
{
double ParticleSum = 0;
for (int t = 0; t < NTilts; t++)
ParticleSum += ResultParticles[p * NTilts + t];
Result[NVectorGridParams + p * 12 + paramID] = ParticleSum;
}
}
// Translation-related gradients can all be computed efficiently from previously retrieved per-image gradients
foreach (var paramID in TranslationIDs)
{
double[] InputMinus = new double[input.Length], InputPlus = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
InputMinus[i] = input[i];
InputPlus[i] = input[i];
}
for (int p = 0; p < NParticles; p++)
{
InputMinus[NVectorGridParams + p * 12 + paramID] -= Delta;
InputPlus[NVectorGridParams + p * 12 + paramID] += Delta;
}
float2[] ImageShiftsPlus = GetImageShifts(InputPlus);
float2[] ImageShiftsMinus = GetImageShifts(InputMinus);
for (int p = 0; p < NParticles; p++)
{
double ParticleSum = 0;
for (int t = 0; t < NTilts; t++)
{
int i = p * NTilts + t;
float2 ShiftDelta = (ImageShiftsPlus[i] - ImageShiftsMinus[i]) / Delta2;
float ShiftGradient = ShiftDelta.X * ImageShiftGradients[i].X + ShiftDelta.Y * ImageShiftGradients[i].Y;
ParticleSum += ShiftGradient;
}
Result[NVectorGridParams + p * 12 + paramID] = ParticleSum;
}
}
// If there is no per-particle motion, just copy the gradients for these parameters from parameterIDs 0-5
if (!DoPerParticleMotion)
{
int[] RedundantIDs = { 3, 4, 5, 9, 10, 11 };
foreach (var paramID in RedundantIDs)
for (int p = 0; p < NParticles; p++)
Result[NVectorGridParams + p * 12 + paramID] = Result[NVectorGridParams + p * 12 + paramID - 3];
}
}
// Now deal with grids. Each grid slice (i. e. temporal point) will correspond to one tilt only, thus the gradient
// for each slice is the (weighted, in case of spatial resolution) sum of NParticles images in the corresponding tilt.
if (DoImageAlignment)
{
int[] RotationGridIDs = { 2, 3, 4 };
foreach (var gridID in RotationGridIDs)
{
int SliceElements = GridSliceElements[gridID];
for (int se = 0; se < SliceElements; se++)
{
double[] InputMinus = new double[input.Length], InputPlus = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
InputMinus[i] = input[i];
InputPlus[i] = input[i];
}
for (int gp = VectorGridRanges[gridID].Item1 + se; gp < VectorGridRanges[gridID].Item2; gp += SliceElements)
{
InputMinus[gp] -= Delta;
InputPlus[gp] += Delta;
}
double[] ResultParticles = GradientParticles(InputMinus, InputPlus, Delta);
for (int i = 0; i < ResultParticles.Length; i++)
{
int GridTime = i % NTilts;
Result[VectorGridRanges[gridID].Item1 + GridTime * SliceElements + se] += ResultParticles[i];
}
}
}
// Translation-related gradients can all be computed efficiently from previously retrieved per-image gradients
int[] TranslationGridIDs = { 0, 1 };
foreach (var gridID in TranslationGridIDs)
{
int SliceElements = GridSliceElements[gridID];
for (int se = 0; se < SliceElements; se++)
{
double[] InputMinus = new double[input.Length], InputPlus = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
InputMinus[i] = input[i];
InputPlus[i] = input[i];
}
for (int gp = VectorGridRanges[gridID].Item1 + se; gp < VectorGridRanges[gridID].Item2; gp += SliceElements)
{
InputMinus[gp] -= Delta;
InputPlus[gp] += Delta;
}
float2[] ImageShiftsPlus = GetImageShifts(InputPlus);
float2[] ImageShiftsMinus = GetImageShifts(InputMinus);
for (int i = 0; i < ImageShiftsPlus.Length; i++)
{
float2 ShiftDelta = (ImageShiftsPlus[i] - ImageShiftsMinus[i]) / Delta2;
float ShiftGradient = ShiftDelta.X * ImageShiftGradients[i].X + ShiftDelta.Y * ImageShiftGradients[i].Y;
int GridSlice = i % NTilts;
Result[VectorGridRanges[gridID].Item1 + GridSlice * SliceElements + se] += ShiftGradient;
}
}
}
// Warp grids don't have any shortcuts for getting multiple gradients at once, so they use pre-calculated wiggle weights
foreach (var gridID in WarpGridIDs)
{
int NElements = GridElements[gridID];
for (int ge = 0; ge < NElements; ge++)
{
float2[] Weights = WiggleWeightsWarp[gridID][ge];
for (int i = 0; i < Weights.Length; i++)
{
float2 ShiftDelta = Weights[i];
float ShiftGradient = ShiftDelta.X * ImageShiftGradients[i].X + ShiftDelta.Y * ImageShiftGradients[i].Y;
Result[VectorGridRanges[gridID].Item1 + ge] += ShiftGradient;
}
}
}
}
return Result;
};
}
#endregion
BroydenFletcherGoldfarbShanno Optimizer = new BroydenFletcherGoldfarbShanno(StartParams.Length, Eval, Gradient);
Optimizer.Epsilon = 3e-7;
Optimizer.Maximize(StartParams);
float3[] OptimizedOrigins, OptimizedOrigins2, OptimizedAngles, OptimizedAngles2;
GetParametersFromVector(StartParams, NParticles, size, out OptimizedOrigins, out OptimizedOrigins2, out OptimizedAngles, out OptimizedAngles2);
SetGridsFromVector(StartParams, Dimensions.X);
#region Calculate correlation scores, update table with new positions and angles
{
double[] ImageScores = EvalIndividual(StartParams);
float[] ParticleScores = new float[NParticles];
for (int i = 0; i < ImageScores.Length; i++)
ParticleScores[i / NTilts] += (float)ImageScores[i];
//if (!tableIn.HasColumn("rlnOriginXPrior"))
// tableIn.AddColumn("rlnOriginXPrior");
//if (!tableIn.HasColumn("rlnOriginYPrior"))
// tableIn.AddColumn("rlnOriginYPrior");
//if (!tableIn.HasColumn("rlnOriginZPrior"))
// tableIn.AddColumn("rlnOriginZPrior");
//if (!tableIn.HasColumn("rlnAngleRotPrior"))
// tableIn.AddColumn("rlnAngleRotPrior");
//if (!tableIn.HasColumn("rlnAngleTiltPrior"))
// tableIn.AddColumn("rlnAngleTiltPrior");
//if (!tableIn.HasColumn("rlnAnglePsiPrior"))
// tableIn.AddColumn("rlnAnglePsiPrior");
lock (tableIn)
for (int p = 0; p < NParticles; p++)
{
int Row = RowIndices[SubsetContinuousIDs[p]];
tableIn.SetRowValue(Row, "rlnCoordinateX", OptimizedOrigins[p].X.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnCoordinateY", OptimizedOrigins[p].Y.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnCoordinateZ", OptimizedOrigins[p].Z.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnOriginXPrior", OptimizedOrigins2[p].X.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnOriginYPrior", OptimizedOrigins2[p].Y.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnOriginZPrior", OptimizedOrigins2[p].Z.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnAngleRot", OptimizedAngles[p].X.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnAngleTilt", OptimizedAngles[p].Y.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnAnglePsi", OptimizedAngles[p].Z.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnAngleRotPrior", OptimizedAngles2[p].X.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnAngleTiltPrior", OptimizedAngles2[p].Y.ToString(CultureInfo.InvariantCulture));
//tableIn.SetRowValue(Row, "rlnAnglePsiPrior", OptimizedAngles2[p].Z.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(Row, "rlnParticleSelectZScore", ParticleScores[p].ToString(CultureInfo.InvariantCulture));
}
}
#endregion
ParticleImages?.Dispose();
ParticleCTFs?.Dispose();
ParticleWeights?.Dispose();
ShiftFactors?.Dispose();
#region Extract particles at full resolution and back-project them into the reconstruction volumes
{
GPU.SetDevice(0);
Image CTFCoords = GetCTFCoords(size, size);
int[] SortedDosePrecalc = IndicesSortedDose;
foreach (var subsetRange in SubsetRanges)
{
lock (outReconstructions[subsetRange.Key])
{
for (int p = subsetRange.Value.Item1; p < subsetRange.Value.Item2; p++)
{
float3[] PerTiltPositions = new float3[NTilts];
float3[] PerTiltAngles = new float3[NTilts];
float3 CoordsDiff = OptimizedOrigins2[p] - OptimizedOrigins[p];
float3 AnglesDiff = OptimizedAngles2[p] - OptimizedAngles[p];
for (int t = 0; t < NTilts; t++)
{
float DoseID = SortedDosePrecalc[t] / (float)(NTilts - 1);
PerTiltPositions[t] = OptimizedOrigins[p] + CoordsDiff * DoseID;
PerTiltAngles[t] = OptimizedAngles[p] + AnglesDiff * DoseID;
}
Image FullParticleImages = GetSubtomoImages(tiltStack, size, PerTiltPositions, true);
Image FullParticleCTFs = GetSubtomoCTFs(PerTiltPositions, CTFCoords);
FullParticleImages.Multiply(FullParticleCTFs);
FullParticleCTFs.Abs();
float3[] FullParticleAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
outReconstructions[subsetRange.Key].BackProject(FullParticleImages, FullParticleCTFs, FullParticleAngles);
FullParticleImages.Dispose();
FullParticleCTFs.Dispose();
}
for (int p = subsetRange.Value.Item1; p < subsetRange.Value.Item2; p++)
{
float3[] PerTiltPositions = new float3[NTilts];
float3[] PerTiltAngles = new float3[NTilts];
float3 CoordsDiff = OptimizedOrigins2[p] - OptimizedOrigins[p];
float3 AnglesDiff = OptimizedAngles2[p] - OptimizedAngles[p];
for (int t = 0; t < NTilts; t++)
{
float DoseID = SortedDosePrecalc[t] / (float)(NTilts - 1);
PerTiltPositions[t] = OptimizedOrigins[p] + CoordsDiff * DoseID;
PerTiltAngles[t] = OptimizedAngles[p] + AnglesDiff * DoseID;
}
float3[] FullParticleAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
Image FullParticleCTFs = GetSubtomoCTFs(PerTiltPositions, CTFCoords, false);
Image FullParticleCTFWeights = GetSubtomoCTFs(PerTiltPositions, CTFCoords, true);
// CTF has to be converted to complex numbers with imag = 0
float2[] CTFsComplexData = new float2[FullParticleCTFs.ElementsComplex];
float[] CTFWeightsData = new float[FullParticleCTFs.ElementsComplex];
float[] CTFsContinuousData = FullParticleCTFs.GetHostContinuousCopy();
float[] CTFWeightsContinuousData = FullParticleCTFWeights.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
{
CTFsComplexData[i] = new float2(Math.Abs(CTFsContinuousData[i] * CTFWeightsContinuousData[i]), 0);
CTFWeightsData[i] = Math.Abs(CTFWeightsContinuousData[i]);
}
Image CTFsComplex = new Image(CTFsComplexData, FullParticleCTFs.Dims, true);
Image CTFWeights = new Image(CTFWeightsData, FullParticleCTFs.Dims, true);
outCTFReconstructions[subsetRange.Key].BackProject(CTFsComplex, CTFWeights, FullParticleAngles);
FullParticleCTFs.Dispose();
FullParticleCTFWeights.Dispose();
CTFsComplex.Dispose();
CTFWeights.Dispose();
}
outReconstructions[subsetRange.Key].FreeDevice();
outCTFReconstructions[subsetRange.Key].FreeDevice();
}
}
CTFCoords.Dispose();
}
#endregion
SaveMeta();
}
public void AddToReconstructionOneAngle(Image tiltStack,
int subset,
int size,
float3[] particleOrigins,
float3[] particleOrigins2,
float3[] particleAngles,
float3[] particleAngles2,
int[] particleSubset,
int angleID,
Projector mapProjector,
Projector weightProjector)
{
List<int> ParticleIDs = new List<int>();
for (int i = 0; i < particleSubset.Length; i++)
if (particleSubset[i] == subset)
ParticleIDs.Add(i);
int NParticles = ParticleIDs.Count;
particleOrigins = ParticleIDs.Select(i => particleOrigins[i]).ToArray();
particleOrigins2 = ParticleIDs.Select(i => particleOrigins2[i]).ToArray();
particleAngles = ParticleIDs.Select(i => particleAngles[i]).ToArray();
particleAngles2 = ParticleIDs.Select(i => particleAngles2[i]).ToArray();
Image CTFCoords = GetCTFCoords(size, size);
float DoseID = IndicesSortedDose[angleID] / (float)(NTilts - 1);
for (int b = 0; b < NParticles; b += 1024)
{
int NBatch = Math.Min(1024, NParticles - b);
float3[] ParticleOriginsInterp = new float3[NBatch];
float3[] ParticleAnglesInterp = new float3[NBatch];
for (int n = 0; n < NBatch; n++)
{
float3 OriginDiff = particleOrigins2[b + n] - particleOrigins[b + n];
float3 AngleDiff = particleAngles2[b + n] - particleAngles[b + n];
ParticleOriginsInterp[n] = particleOrigins[b + n] + OriginDiff * DoseID;
ParticleAnglesInterp[n] = particleAngles[b + n] + AngleDiff * DoseID;
}
Image ParticleImages = GetImagesOneAngle(tiltStack, size, ParticleOriginsInterp, angleID, true);
Image ParticleCTFs = GetCTFsOneAngle(tiltStack, CTFCoords, ParticleOriginsInterp, angleID, false);
ParticleImages.Multiply(ParticleCTFs);
//ParticleCTFs.Multiply(ParticleCTFs);
ParticleCTFs.Abs();
mapProjector.BackProject(ParticleImages,
ParticleCTFs,
GetAnglesInOneAngle(ParticleOriginsInterp,
ParticleAnglesInterp,
angleID));
ParticleImages.Dispose();
ParticleCTFs.Dispose();
// Now reconstruct the weights which will be needed during optimization later
ParticleCTFs = GetCTFsOneAngle(tiltStack, CTFCoords, ParticleOriginsInterp, angleID, false);
// CTF has to be converted to complex numbers with imag = 0
float2[] CTFsComplexData = new float2[ParticleCTFs.ElementsComplex];
float[] CTFWeightsData = new float[ParticleCTFs.ElementsComplex];
float[] CTFsContinuousData = ParticleCTFs.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
{
CTFsComplexData[i] = new float2(Math.Abs(CTFsContinuousData[i] * CTFsContinuousData[i]), 0);
CTFWeightsData[i] = Math.Abs(CTFsContinuousData[i]);
}
Image CTFsComplex = new Image(CTFsComplexData, ParticleCTFs.Dims, true);
Image CTFWeights = new Image(CTFWeightsData, ParticleCTFs.Dims, true);
weightProjector.BackProject(CTFsComplex,
CTFWeights,
GetAnglesInOneAngle(ParticleOriginsInterp,
ParticleAnglesInterp,
angleID));
ParticleCTFs.Dispose();
CTFsComplex.Dispose();
CTFWeights.Dispose();
}
CTFCoords.Dispose();
}
public static void FitCTF(float2[] data, Func<float[], float[]> approximation, float[] zeros, float[] peaks, out Cubic1D background, out Cubic1D scale)
{
float MinX = MathHelper.Min(data.Select(p => p.X)), MaxX = MathHelper.Max(data.Select(p => p.X)), ScaleX = 1f / (MaxX - MinX);
float MinY = MathHelper.Min(data.Select(p => p.Y)), MaxY = MathHelper.Max(data.Select(p => p.Y)), ScaleY = 1f / (MaxY - MinY);
if (float.IsNaN(ScaleY))
ScaleY = 1f;
peaks = peaks.Where(v => v >= MinX && v <= MaxX).Where((v, i) => i % 1 == 0).ToArray();
zeros = zeros.Where(v => v >= MinX && v <= MaxX).Where((v, i) => i % 1 == 0).ToArray();
float2[] ScaledData = data.Select(p => new float2((p.X - MinX) * ScaleX, (p.Y - MinY) * ScaleY)).ToArray();
float StdY = MathHelper.StdDev(data.Select(p => p.Y).ToArray());
double[] Start = new double[zeros.Length + peaks.Length];
double[] NodeX = new double[zeros.Length + peaks.Length];
Cubic1D DataSpline = new Cubic1D(data);
for (int i = 0; i < zeros.Length; i++)
{
NodeX[i] = (zeros[i] - MinX) * ScaleX;
Start[i] = DataSpline.Interp(zeros[i]) - MinY;
}
{
Cubic1D PreliminaryBackground = new Cubic1D(Helper.Zip(NodeX.Take(zeros.Length).Select(v => (float)v).ToArray(),
Start.Take(zeros.Length).Select(v => (float)v).ToArray()));
float[] PreliminaryInterpolated = PreliminaryBackground.Interp(data.Select(v => (v.X - MinX) * ScaleX).ToArray());
float2[] BackgroundSubtracted = data.Select((v, i) => new float2(v.X, v.Y - MinY - PreliminaryInterpolated[i])).ToArray();
Cubic1D BackgroundSpline = new Cubic1D(BackgroundSubtracted);
for (int i = 0; i < peaks.Length; i++)
{
NodeX[i + zeros.Length] = (peaks[i] - MinX) * ScaleX;
float PeakValue = BackgroundSpline.Interp(peaks[i]);
Start[i + zeros.Length] = Math.Max(0.0001f, PeakValue);
}
}
float[] DataX = ScaledData.Select(p => p.X).ToArray();
float[] OriginalDataX = data.Select(p => p.X).ToArray();
float[] SimulatedCTF = approximation(OriginalDataX);
float2[] NodesBackground = new float2[zeros.Length];
for (int i = 0; i < NodesBackground.Length; i++)
NodesBackground[i] = new float2((float)NodeX[i], 0f);
float2[] NodesScale = new float2[peaks.Length];
for (int i = 0; i < NodesScale.Length; i++)
NodesScale[i] = new float2((float)NodeX[i + zeros.Length], 0f);
Func<double[], double> Eval = input =>
{
float2[] NodesBackgroundCopy = new float2[NodesBackground.Length];
for (int i = 0; i < zeros.Length; i++)
NodesBackgroundCopy[i] = new float2(NodesBackground[i].X, (float)input[i]);
float2[] NodesScaleCopy = new float2[NodesScale.Length];
for (int i = 0; i < peaks.Length; i++)
NodesScaleCopy[i] = new float2(NodesScale[i].X, (float)input[i + zeros.Length]);
float[] InterpolatedBackground = new Cubic1D(NodesBackgroundCopy).Interp(DataX);
float[] InterpolatedScale = new Cubic1D(NodesScaleCopy).Interp(DataX);
double Sum = 0f;
for (int i = 0; i < ScaledData.Length; i++)
{
double Diff = ScaledData[i].Y - (InterpolatedBackground[i] + SimulatedCTF[i] * (double)InterpolatedScale[i]) * ScaleY;
Sum += Diff * Diff;
if (InterpolatedScale[i] < 0.0005f)
Sum += (0.0005 - InterpolatedScale[i]) * 10;
}
//return Math.Sqrt(Sum / data.Length) * 10;
return 0;
};
Func<double[], double[]> Gradient = input =>
{
double[] Result = new double[input.Length];
//Parallel.For(0, input.Length, i =>
for (int i = 0; i < input.Length; i++)
{
double[] UpperInput = new double[input.Length];
input.CopyTo(UpperInput, 0);
UpperInput[i] += 0.0001;
double UpperValue = Eval(UpperInput);
double[] LowerInput = new double[input.Length];
input.CopyTo(LowerInput, 0);
LowerInput[i] -= 0.0001;
double LowerValue = Eval(LowerInput);
Result[i] = (UpperValue - LowerValue) / 0.0002;
}//);
return Result;
};
BroydenFletcherGoldfarbShanno Optimizer = new BroydenFletcherGoldfarbShanno(Start.Length, Eval, Gradient);
Optimizer.Minimize(Start);
{
for (int i = 0; i < zeros.Length; i++)
NodesBackground[i] = new float2((float) NodeX[i] / ScaleX + MinX, (float) Optimizer.Solution[i] + MinY);
for (int i = 0; i < peaks.Length; i++)
NodesScale[i] = new float2((float)NodeX[i + zeros.Length] / ScaleX + MinX, Math.Max(0.001f, (float)Optimizer.Solution[i + zeros.Length]));
background = new Cubic1D(NodesBackground);
scale = new Cubic1D(NodesScale);
}
}
public Tuple<Image, Image> MakeReconstructionOneTomogram(Image tiltStack, int subset, int size, float3[] particleOrigins, float3[] particleOrigins2, float3[] particleAngles, float3[] particleAngles2, int[] particleSubset)
{
Projector MapProjector = new Projector(new int3(size, size, size), 2);
Projector WeightProjector = new Projector(new int3(size, size, size), 2);
List<int> ParticleIDs = new List<int>();
for (int i = 0; i < particleSubset.Length; i++)
if (particleSubset[i] == subset)
ParticleIDs.Add(i);
int NParticles = ParticleIDs.Count;
particleOrigins = ParticleIDs.Select(i => particleOrigins[i]).ToArray();
particleOrigins2 = ParticleIDs.Select(i => particleOrigins2[i]).ToArray();
particleAngles = ParticleIDs.Select(i => particleAngles[i]).ToArray();
particleAngles2 = ParticleIDs.Select(i => particleAngles2[i]).ToArray();
Image CTFCoords = GetCTFCoords(size, size);
for (int angleID = 0; angleID < NTilts; angleID++)
{
float DoseID = IndicesSortedDose[angleID] / (float)(NTilts - 1);
for (int b = 0; b < NParticles; b += 1024)
{
int NBatch = Math.Min(1024, NParticles - b);
float3[] ParticleOriginsInterp = new float3[NBatch];
float3[] ParticleAnglesInterp = new float3[NBatch];
for (int n = 0; n < NBatch; n++)
{
float3 OriginDiff = particleOrigins2[b + n] - particleOrigins[b + n];
float3 AngleDiff = particleAngles2[b + n] - particleAngles[b + n];
ParticleOriginsInterp[n] = particleOrigins[b + n] + OriginDiff * DoseID;
ParticleAnglesInterp[n] = particleAngles[b + n] + AngleDiff * DoseID;
}
Image ParticleImages = GetImagesOneAngle(tiltStack, size, ParticleOriginsInterp, angleID, true);
Image ParticleCTFs = GetCTFsOneAngle(tiltStack, CTFCoords, ParticleOriginsInterp, angleID, true);
ParticleImages.Multiply(ParticleCTFs);
//ParticleCTFs.Multiply(ParticleCTFs);
ParticleCTFs.Abs();
MapProjector.BackProject(ParticleImages,
ParticleCTFs,
GetAnglesInOneAngle(ParticleOriginsInterp,
ParticleAnglesInterp,
angleID));
ParticleImages.Dispose();
ParticleCTFs.Dispose();
// Now reconstruct the weights which will be needed during optimization later
ParticleCTFs = GetCTFsOneAngle(tiltStack, CTFCoords, ParticleOriginsInterp, angleID, true);
// CTF has to be converted to complex numbers with imag = 0
float2[] CTFsComplexData = new float2[ParticleCTFs.ElementsComplex];
float[] CTFWeightsData = new float[ParticleCTFs.ElementsComplex];
float[] CTFsContinuousData = ParticleCTFs.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
{
CTFsComplexData[i] = new float2(Math.Abs(CTFsContinuousData[i] * CTFsContinuousData[i]), 0);
CTFWeightsData[i] = Math.Abs(CTFsContinuousData[i]);
}
Image CTFsComplex = new Image(CTFsComplexData, ParticleCTFs.Dims, true);
Image CTFWeights = new Image(CTFWeightsData, ParticleCTFs.Dims, true);
WeightProjector.BackProject(CTFsComplex,
CTFWeights,
GetAnglesInOneAngle(ParticleOriginsInterp,
ParticleAnglesInterp,
angleID));
ParticleCTFs.Dispose();
CTFsComplex.Dispose();
CTFWeights.Dispose();
}
}
CTFCoords.Dispose();
//MapProjector.Weights.WriteMRC($"d_weights{angleID:D3}.mrc");
Image Reconstruction = MapProjector.Reconstruct(false);
MapProjector.Dispose();
foreach (var slice in WeightProjector.Weights.GetHost(Intent.ReadWrite))
for (int i = 0; i < slice.Length; i++)
slice[i] = Math.Min(slice[i], 1);
Image ReconstructionWeights = WeightProjector.Reconstruct(true);
WeightProjector.Dispose();
return new Tuple<Image, Image>(Reconstruction, ReconstructionWeights);
}
public int2(float2 v)
{
X = (int)v.X;
Y = (int)v.Y;
}
public static void UnNaN(float2[] data)
{
for (int i = 0; i < data.Length; i++)
{
if (float.IsNaN(data[i].X))
data[i].X = 0;
if (float.IsNaN(data[i].Y))
data[i].Y = 0;
}
}
public Cubic1D3(float2[] data)
{
Data = data;
Breaks = new[] { data[0].X, data[1].X, data[2].X };
Coefficients = new float4[2];
float[] h = { data[1].X - data[0].X, data[2].X - data[1].X };
float[] del = { (data[1].Y - data[0].Y) / h[0], (data[2].Y - data[1].Y) / h[1] };
float[] slopes = GetPCHIPSlopes(data, del);
float[] dzzdx = new float[2];
for (int i = 0; i < 2; i++)
dzzdx[i] = (del[i] - slopes[i]) / h[i];
float[] dzdxdx = new float[2];
for (int i = 0; i < 2; i++)
dzdxdx[i] = (slopes[i + 1] - del[i]) / h[i];
for (int i = 0; i < 2; i++)
Coefficients[i] = new float4((dzdxdx[i] - dzzdx[i]) / h[i],
2f * dzzdx[i] - dzdxdx[i],
slopes[i],
data[i].Y);
}
public static Cubic1DShort GetInterpolator(float2[] data)
{
if (data.Length == 4)
return new Cubic1D4(data);
if (data.Length == 3)
return new Cubic1D3(data);
return new Cubic1D2(data);
}
private static float[] GetPCHIPSlopes(float2[] data, float[] del)
{
float[] d = new float[4];
float[] h = { data[1].X - data[0].X, data[2].X - data[1].X, data[3].X - data[2].X };
for (int k = 0; k < 2; k++)
{
if (del[k] * del[k + 1] <= 0f)
continue;
float hs = h[k] + h[k + 1];
float w1 = (h[k] + hs) / (3f * hs);
float w2 = (hs + h[k + 1]) / (3f * hs);
float dmax = Math.Max(Math.Abs(del[k]), Math.Abs(del[k + 1]));
float dmin = Math.Min(Math.Abs(del[k]), Math.Abs(del[k + 1]));
d[k + 1] = dmin / (w1 * (del[k] / dmax) + w2 * (del[k + 1] / dmax));
}
d[0] = ((2f * h[0] + h[1]) * del[0] - h[0] * del[1]) / (h[0] + h[1]);
if (Math.Sign(d[0]) != Math.Sign(del[0]))
d[0] = 0;
else if (Math.Sign(del[0]) != Math.Sign(del[1]) && Math.Abs(d[0]) > Math.Abs(3f * del[0]))
d[0] = 3f * del[0];
int n = 4 - 1;
d[n] = ((2 * h[n - 1] + h[n - 2]) * del[n - 1] - h[n - 1] * del[n - 2]) / (h[n - 1] + h[n - 2]);
if (Math.Sign(d[n]) != Math.Sign(del[n - 1]))
d[n] = 0;
else if (Math.Sign(del[n - 1]) != Math.Sign(del[n - 2]) && Math.Abs(d[n]) > Math.Abs(3f * del[n - 1]))
d[n] = 3f * del[n - 1];
return d;
}
public void PerformGlobalParticleAlignment(Star tableIn,
Image tiltStack,
int size,
int3 volumeDimensions,
Dictionary<int, Projector> references,
float resolution,
int healpixOrder,
string symmetry,
float offsetRange,
float offsetStep,
Dictionary<int, Projector> outReconstructions,
Dictionary<int, Projector> outCTFReconstructions)
{
VolumeDimensions = volumeDimensions;
#region Get rows from table
List<int> RowIndices = new List<int>();
string[] ColumnMicrographName = tableIn.GetColumn("rlnMicrographName");
for (int i = 0; i < ColumnMicrographName.Length; i++)
if (ColumnMicrographName[i].Contains(RootName + "."))
RowIndices.Add(i);
if (RowIndices.Count == 0)
return;
int NParticles = RowIndices.Count;
#endregion
#region Make sure all columns and directories are there
if (!tableIn.HasColumn("rlnImageName"))
tableIn.AddColumn("rlnImageName");
if (!tableIn.HasColumn("rlnCtfImage"))
tableIn.AddColumn("rlnCtfImage");
if (!tableIn.HasColumn("rlnParticleSelectZScore"))
tableIn.AddColumn("rlnParticleSelectZScore");
if (!Directory.Exists(ParticlesDir))
Directory.CreateDirectory(ParticlesDir);
if (!Directory.Exists(ParticleCTFDir))
Directory.CreateDirectory(ParticleCTFDir);
#endregion
#region Get subtomo positions from table
float3[] ParticleOrigins = new float3[NParticles];
float3[] ParticleOrigins2 = new float3[NParticles];
float3[] ParticleAngles = new float3[NParticles];
float3[] ParticleAngles2 = new float3[NParticles];
int[] ParticleSubset = new int[NParticles];
{
string[] ColumnPosX = tableIn.GetColumn("rlnCoordinateX");
string[] ColumnPosY = tableIn.GetColumn("rlnCoordinateY");
string[] ColumnPosZ = tableIn.GetColumn("rlnCoordinateZ");
string[] ColumnOriginX = tableIn.GetColumn("rlnOriginX");
string[] ColumnOriginY = tableIn.GetColumn("rlnOriginY");
string[] ColumnOriginZ = tableIn.GetColumn("rlnOriginZ");
string[] ColumnAngleRot = tableIn.GetColumn("rlnAngleRot");
string[] ColumnAngleTilt = tableIn.GetColumn("rlnAngleTilt");
string[] ColumnAnglePsi = tableIn.GetColumn("rlnAnglePsi");
string[] ColumnSubset = tableIn.GetColumn("rlnRandomSubset");
for (int i = 0; i < NParticles; i++)
{
float3 Pos = new float3(float.Parse(ColumnPosX[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnPosY[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnPosZ[RowIndices[i]], CultureInfo.InvariantCulture));
float3 Pos2 = Pos;
float3 Shift = new float3(float.Parse(ColumnOriginX[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnOriginY[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnOriginZ[RowIndices[i]], CultureInfo.InvariantCulture));
ParticleOrigins[i] = Pos - Shift;
ParticleOrigins2[i] = Pos2 - Shift;
float3 Angle = new float3(float.Parse(ColumnAngleRot[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnAngleTilt[RowIndices[i]], CultureInfo.InvariantCulture),
float.Parse(ColumnAnglePsi[RowIndices[i]], CultureInfo.InvariantCulture));
float3 Angle2 = Angle;
ParticleAngles[i] = Angle;
ParticleAngles2[i] = Angle2;
ParticleSubset[i] = int.Parse(ColumnSubset[RowIndices[i]]);
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateX", ParticleOrigins[i].X.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateY", ParticleOrigins[i].Y.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnCoordinateZ", ParticleOrigins[i].Z.ToString(CultureInfo.InvariantCulture));
tableIn.SetRowValue(RowIndices[i], "rlnOriginX", "0.0");
tableIn.SetRowValue(RowIndices[i], "rlnOriginY", "0.0");
tableIn.SetRowValue(RowIndices[i], "rlnOriginZ", "0.0");
}
}
#endregion
#region Deal with subsets
List<int> SubsetIDs = new List<int>();
foreach (var i in ParticleSubset)
if (!SubsetIDs.Contains(i))
SubsetIDs.Add(i);
SubsetIDs.Sort();
// For each subset, create a list of its particle IDs
Dictionary<int, List<int>> SubsetParticleIDs = SubsetIDs.ToDictionary(subsetID => subsetID, subsetID => new List<int>());
for (int i = 0; i < ParticleSubset.Length; i++)
SubsetParticleIDs[ParticleSubset[i]].Add(i);
foreach (var list in SubsetParticleIDs.Values)
list.Sort();
// Note where each subset starts and ends in a unified, sorted (by subset) particle ID list
Dictionary<int, Tuple<int, int>> SubsetRanges = new Dictionary<int, Tuple<int, int>>();
{
int Start = 0;
foreach (var pair in SubsetParticleIDs)
{
SubsetRanges.Add(pair.Key, new Tuple<int, int>(Start, Start + pair.Value.Count));
Start += pair.Value.Count;
}
}
List<int> SubsetContinuousIDs = new List<int>();
foreach (var pair in SubsetParticleIDs)
SubsetContinuousIDs.AddRange(pair.Value);
// Reorder particle information to match the order of SubsetContinuousIDs
ParticleOrigins = SubsetContinuousIDs.Select(i => ParticleOrigins[i]).ToArray();
ParticleOrigins2 = SubsetContinuousIDs.Select(i => ParticleOrigins2[i]).ToArray();
ParticleAngles = SubsetContinuousIDs.Select(i => ParticleAngles[i]).ToArray();
ParticleAngles2 = SubsetContinuousIDs.Select(i => ParticleAngles2[i]).ToArray();
ParticleSubset = SubsetContinuousIDs.Select(i => ParticleSubset[i]).ToArray();
#endregion
int CoarseSize = (int)Math.Round(size * ((float)CTF.PixelSize * 2 / resolution)) / 2 * 2;
int3 CoarseDims = new int3(CoarseSize, CoarseSize, 1);
// Positions the particles were extracted at/shifted to, to calculate effectively needed shifts later
float2[] ExtractedAt = new float2[NParticles * NTilts];
// Extract images, mask and resize them, create CTFs
Image ParticleImages = new Image(new int3(CoarseSize, CoarseSize, NParticles * NTilts), true, true);
Image ParticleCTFs = new Image(new int3(CoarseSize, CoarseSize, NParticles * NTilts), true);
Image ParticleWeights = null;
Image ShiftFactors = null;
#region Preflight
float KeepBFac = GlobalBfactor;
GlobalBfactor = 0;
{
Image CTFCoords = GetCTFCoords(CoarseSize, size);
#region Precalculate vectors for shifts in Fourier space
{
float2[] ShiftFactorsData = new float2[(CoarseSize / 2 + 1) * CoarseSize];
for (int y = 0; y < CoarseSize; y++)
for (int x = 0; x < CoarseSize / 2 + 1; x++)
{
int xx = x;
int yy = y < CoarseSize / 2 + 1 ? y : y - CoarseSize;
ShiftFactorsData[y * (CoarseSize / 2 + 1) + x] = new float2((float)-xx / size * 2f * (float)Math.PI,
(float)-yy / size * 2f * (float)Math.PI);
}
ShiftFactors = new Image(ShiftFactorsData, new int3(CoarseSize, CoarseSize, 1), true);
}
#endregion
#region Create mask with soft edge
Image Mask;
Image MaskSubt;
{
Image MaskBig = new Image(new int3(size, size, 1));
float MaskRadius = MainWindow.Options.ExportParticleRadius / (float)CTF.PixelSize;
float SoftEdge = 16f;
float[] MaskBigData = MaskBig.GetHost(Intent.Write)[0];
for (int y = 0; y < size; y++)
{
int yy = y - size / 2;
yy *= yy;
for (int x = 0; x < size; x++)
{
int xx = x - size / 2;
xx *= xx;
float R = (float)Math.Sqrt(xx + yy);
if (R <= MaskRadius)
MaskBigData[y * size + x] = 1;
else
MaskBigData[y * size + x] = (float)(Math.Cos(Math.Min(1, (R - MaskRadius) / SoftEdge) * Math.PI) * 0.5 + 0.5);
}
}
//MaskBig.WriteMRC("d_maskbig.mrc");
Mask = MaskBig.AsScaled(new int2(CoarseSize, CoarseSize));
Mask.RemapToFT();
MaskBigData = MaskBig.GetHost(Intent.Write)[0];
for (int y = 0; y < size; y++)
{
int yy = y - size / 2;
yy *= yy;
for (int x = 0; x < size; x++)
{
int xx = x - size / 2;
xx *= xx;
float R = (float)Math.Sqrt(xx + yy);
if (R <= 30)
MaskBigData[y * size + x] = 1;
else
MaskBigData[y * size + x] = 0;
}
}
MaskSubt = MaskBig.AsScaled(new int2(CoarseSize, CoarseSize));
MaskSubt.RemapToFT();
MaskBig.Dispose();
}
//Mask.WriteMRC("d_masksmall.mrc");
#endregion
#region Create Fourier space mask
Image FourierMask = new Image(CoarseDims, true);
{
float[] FourierMaskData = FourierMask.GetHost(Intent.Write)[0];
int MaxR2 = CoarseSize * CoarseSize / 4;
for (int y = 0; y < CoarseSize; y++)
{
int yy = y < CoarseSize / 2 + 1 ? y : y - CoarseSize;
yy *= yy;
for (int x = 0; x < CoarseSize / 2 + 1; x++)
{
int xx = x * x;
int R2 = yy + xx;
FourierMaskData[y * (CoarseSize / 2 + 1) + x] = R2 < MaxR2 ? 1 : 0;
}
}
}
#endregion
#region For each particle, create CTFs and extract & preprocess images for entire tilt series
for (int p = 0; p < NParticles; p++)
{
float3 ParticleCoords = ParticleOrigins[p];
float3[] Positions = GetPositionInImages(ParticleCoords);
float3[] ProjAngles = GetParticleAngleInImages(ParticleCoords, ParticleAngles[p]);
Image Extracted = new Image(new int3(size, size, NTilts));
float[][] ExtractedData = Extracted.GetHost(Intent.Write);
float3[] Residuals = new float3[NTilts];
Image SubtrahendsCTF = new Image(new int3(CoarseSize, CoarseSize, NTilts), true);
// Create CTFs
{
CTFStruct[] CTFParams = new CTFStruct[NTilts];
float GridStep = 1f / (NTilts - 1);
CTFStruct[] Params = new CTFStruct[NTilts];
for (int t = 0; t < NTilts; t++)
{
decimal Defocus = (decimal)Positions[t].Z;
decimal DefocusDelta = (decimal)GridCTFDefocusDelta.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
decimal DefocusAngle = (decimal)GridCTFDefocusAngle.GetInterpolated(new float3(0.5f, 0.5f, t * GridStep));
CTF CurrCTF = CTF.GetCopy();
CurrCTF.Defocus = Defocus;
CurrCTF.DefocusDelta = DefocusDelta;
CurrCTF.DefocusAngle = DefocusAngle;
CurrCTF.Scale = (decimal)Math.Cos(Angles[t] * Helper.ToRad);
CurrCTF.Bfactor = (decimal)-Dose[t] * 8;
Params[t] = CurrCTF.ToStruct();
}
GPU.CreateCTF(ParticleCTFs.GetDeviceSlice(NTilts * p, Intent.Write),
CTFCoords.GetDevice(Intent.Read),
(uint)CoarseDims.ElementsFFT(),
Params,
false,
(uint)NTilts);
}
// Extract images
{
for (int t = 0; t < NTilts; t++)
{
ExtractedAt[p * NTilts + t] = new float2(Positions[t].X, Positions[t].Y);
Positions[t] -= size / 2;
int2 IntPosition = new int2((int)Positions[t].X, (int)Positions[t].Y);
float2 Residual = new float2(-(Positions[t].X - IntPosition.X), -(Positions[t].Y - IntPosition.Y));
Residuals[t] = new float3(Residual / size * CoarseSize);
float[] OriginalData;
lock (tiltStack)
OriginalData = tiltStack.GetHost(Intent.Read)[t];
float[] ImageData = ExtractedData[t];
for (int y = 0; y < size; y++)
{
int PosY = (y + IntPosition.Y + tiltStack.Dims.Y) % tiltStack.Dims.Y;
for (int x = 0; x < size; x++)
{
int PosX = (x + IntPosition.X + tiltStack.Dims.X) % tiltStack.Dims.X;
ImageData[y * size + x] = OriginalData[PosY * tiltStack.Dims.X + PosX];
}
}
}
GPU.NormParticles(Extracted.GetDevice(Intent.Read),
Extracted.GetDevice(Intent.Write),
new int3(size, size, 1),
(uint)(MainWindow.Options.ExportParticleRadius / CTF.PixelSize),
true,
(uint)NTilts);
Image Scaled = Extracted.AsScaled(new int2(CoarseSize, CoarseSize));
//Scaled.WriteMRC("d_scaled.mrc");
Extracted.Dispose();
Scaled.ShiftSlices(Residuals);
Scaled.RemapToFT();
//GPU.NormalizeMasked(Scaled.GetDevice(Intent.Read),
// Scaled.GetDevice(Intent.Write),
// MaskSubt.GetDevice(Intent.Read),
// (uint)Scaled.ElementsSliceReal,
// (uint)NTilts);
//{
// //Image SubtrahendsFT = subtrahendReference.Project(new int2(CoarseSize, CoarseSize), ProjAngles, CoarseSize / 2);
// //SubtrahendsFT.Multiply(SubtrahendsCTF);
// //Image Subtrahends = SubtrahendsFT.AsIFFT();
// //SubtrahendsFT.Dispose();
// ////GPU.NormalizeMasked(Subtrahends.GetDevice(Intent.Read),
// //// Subtrahends.GetDevice(Intent.Write),
// //// MaskSubt.GetDevice(Intent.Read),
// //// (uint)Subtrahends.ElementsSliceReal,
// //// (uint)NTilts);
// //Scaled.Subtract(Subtrahends);
// //Subtrahends.Dispose();
// Image FocusMaskFT = maskReference.Project(new int2(CoarseSize, CoarseSize), ProjAngles, CoarseSize / 2);
// Image FocusMask = FocusMaskFT.AsIFFT();
// FocusMaskFT.Dispose();
// Scaled.Multiply(FocusMask);
// FocusMask.Dispose();
//}
Scaled.MultiplySlices(Mask);
GPU.FFT(Scaled.GetDevice(Intent.Read),
ParticleImages.GetDeviceSlice(p * NTilts, Intent.Write),
CoarseDims,
(uint)NTilts);
Scaled.Dispose();
SubtrahendsCTF.Dispose();
}
}
#endregion
ParticleCTFs.MultiplySlices(FourierMask);
Mask.Dispose();
FourierMask.Dispose();
MaskSubt.Dispose();
Image ParticleCTFsAbs = new Image(ParticleCTFs.GetDevice(Intent.Read), ParticleCTFs.Dims, true);
ParticleCTFsAbs.Abs();
ParticleWeights = ParticleCTFsAbs.AsSum2D();
ParticleCTFsAbs.Dispose();
{
float[] ParticleWeightsData = ParticleWeights.GetHost(Intent.ReadWrite)[0];
float Max = MathHelper.Max(ParticleWeightsData);
for (int i = 0; i < ParticleWeightsData.Length; i++)
ParticleWeightsData[i] /= Max;
}
CTFCoords.Dispose();
//Image CheckImages = ParticleImages.AsIFFT();
//CheckImages.WriteMRC("d_particleimages.mrc");
//CheckImages.Dispose();
//ParticleCTFs.WriteMRC("d_particlectfs.mrc");
}
GlobalBfactor = KeepBFac;
#endregion
#region Global alignment
Func<float3[], float2[]> GetImageShifts = input =>
{
// Using current positions, angles and grids, get parameters for image shifts
float2[] ImageShifts = new float2[NParticles * NTilts];
float3[] PerTiltPositions = new float3[NParticles * NTilts];
for (int p = 0; p < NParticles; p++)
for (int t = 0; t < NTilts; t++)
PerTiltPositions[p * NTilts + t] = input[p];
float3[] CurrPositions = GetPositionInImages(PerTiltPositions);
for (int i = 0; i < ImageShifts.Length; i++)
ImageShifts[i] = new float2(ExtractedAt[i].X - CurrPositions[i].X,
ExtractedAt[i].Y - CurrPositions[i].Y); // -diff because those are extraction positions, i. e. opposite direction of shifts
return ImageShifts;
};
Func<float3[], float3[]> GetImageAngles = input =>
{
int NAngles = input.Length;
float3 VolumeCenter = new float3(VolumeDimensions.X / 2, VolumeDimensions.Y / 2, VolumeDimensions.Z / 2);
float3[] PerTiltPositions = new float3[NAngles * NTilts];
float3[] PerTiltAngles = new float3[NAngles * NTilts];
for (int a = 0; a < NAngles; a++)
for (int t = 0; t < NTilts; t++)
{
PerTiltPositions[a * NTilts + t] = VolumeCenter;
PerTiltAngles[a * NTilts + t] = input[a];
}
float3[] ImageAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
return ImageAngles;
};
float3[] RelativeOffsets;
{
List<float3> RelativeOffsetList = new List<float3>();
int NSteps = (int)Math.Ceiling(offsetRange / offsetStep);
for (int z = -NSteps; z <= NSteps; z++)
for (int y = -NSteps; y <= NSteps; y++)
for (int x = -NSteps; x <= NSteps; x++)
{
float R = (float)Math.Sqrt(x * x + y * y + z * z) * offsetStep;
if (R > offsetRange + 1e-6f)
continue;
RelativeOffsetList.Add(new float3(x * offsetStep, y * offsetStep, z * offsetStep));
}
RelativeOffsets = RelativeOffsetList.ToArray();
}
float3[] HealpixAngles = Helper.GetHealpixAngles(healpixOrder, symmetry).Select(a => a * Helper.ToRad).ToArray();
float3[] ProjectionAngles = GetImageAngles(HealpixAngles);
float3[] OptimizedOrigins = new float3[NParticles];
float3[] OptimizedAngles = new float3[NParticles];
float[] BestScores = new float[NParticles].Select(v => -float.MaxValue).ToArray();
int BatchAngles = 128;
Image Projections = new Image(new int3(CoarseSize, CoarseSize, BatchAngles * NTilts), true, true);
foreach (var subset in SubsetRanges)
{
int NSubset = subset.Value.Item2 - subset.Value.Item1;
float[] ImageOffsets = new float[NSubset * NTilts * RelativeOffsets.Length * 2];
for (int o = 0; o < RelativeOffsets.Length; o++)
{
float3[] OffsetOrigins = new float3[NSubset];
for (int p = 0; p < NSubset; p++)
OffsetOrigins[p] = ParticleOrigins[subset.Value.Item1 + p] + RelativeOffsets[o];
float[] TheseOffsets = Helper.ToInterleaved(GetImageShifts(OffsetOrigins));
Array.Copy(TheseOffsets, 0, ImageOffsets, TheseOffsets.Length * o, TheseOffsets.Length);
}
int[] ShiftIDs = new int[NSubset];
int[] AngleIDs = new int[NSubset];
float[] SubsetScores = new float[NSubset];
GPU.TomoGlobalAlign(ParticleImages.GetDeviceSlice(subset.Value.Item1 * NTilts, Intent.Read),
ShiftFactors.GetDevice(Intent.Read),
ParticleCTFs.GetDeviceSlice(subset.Value.Item1 * NTilts, Intent.Read),
ParticleWeights.GetDeviceSlice(subset.Value.Item1 * NTilts, Intent.Read),
new int2(CoarseDims),
references[subset.Key].Data.GetDevice(Intent.Read),
references[subset.Key].Data.Dims,
references[subset.Key].Oversampling,
Helper.ToInterleaved(ProjectionAngles),
(uint)HealpixAngles.Length,
ImageOffsets,
(uint)RelativeOffsets.Length,
(uint)NSubset,
(uint)NTilts,
AngleIDs,
ShiftIDs,
SubsetScores);
for (int i = 0; i < NSubset; i++)
{
OptimizedOrigins[subset.Value.Item1 + i] = ParticleOrigins[subset.Value.Item1 + i] + RelativeOffsets[ShiftIDs[i]];
OptimizedAngles[subset.Value.Item1 + i] = HealpixAngles[AngleIDs[i]];
BestScores[subset.Value.Item1 + i] = SubsetScores[i];
}
}
Projections.Dispose();
#endregion
ParticleImages?.Dispose();
ParticleCTFs?.Dispose();
ParticleWeights?.Dispose();
ShiftFactors?.Dispose();
#region Extract particles at full resolution and back-project them into the reconstruction volumes
{
GPU.SetDevice(0);
Image CTFCoords = GetCTFCoords(size, size);
int[] SortedDosePrecalc = IndicesSortedDose;
foreach (var subsetRange in SubsetRanges)
{
lock (outReconstructions[subsetRange.Key])
{
for (int p = subsetRange.Value.Item1; p < subsetRange.Value.Item2; p++)
{
float3[] PerTiltPositions = new float3[NTilts];
float3[] PerTiltAngles = new float3[NTilts];
for (int t = 0; t < NTilts; t++)
{
PerTiltPositions[t] = OptimizedOrigins[p];
PerTiltAngles[t] = OptimizedAngles[p];
}
Image FullParticleImages = GetSubtomoImages(tiltStack, size, PerTiltPositions, true);
Image FullParticleCTFs = GetSubtomoCTFs(PerTiltPositions, CTFCoords);
FullParticleImages.Multiply(FullParticleCTFs);
FullParticleCTFs.Abs();
float3[] FullParticleAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
outReconstructions[subsetRange.Key].BackProject(FullParticleImages, FullParticleCTFs, FullParticleAngles);
FullParticleImages.Dispose();
FullParticleCTFs.Dispose();
}
for (int p = subsetRange.Value.Item1; p < subsetRange.Value.Item2; p++)
{
float3[] PerTiltPositions = new float3[NTilts];
float3[] PerTiltAngles = new float3[NTilts];
for (int t = 0; t < NTilts; t++)
{
PerTiltPositions[t] = OptimizedOrigins[p];
PerTiltAngles[t] = OptimizedAngles[p];
}
float3[] FullParticleAngles = GetParticleAngleInImages(PerTiltPositions, PerTiltAngles);
Image FullParticleCTFs = GetSubtomoCTFs(PerTiltPositions, CTFCoords, false);
Image FullParticleCTFWeights = GetSubtomoCTFs(PerTiltPositions, CTFCoords, true);
// CTF has to be converted to complex numbers with imag = 0
float2[] CTFsComplexData = new float2[FullParticleCTFs.ElementsComplex];
float[] CTFWeightsData = new float[FullParticleCTFs.ElementsComplex];
float[] CTFsContinuousData = FullParticleCTFs.GetHostContinuousCopy();
float[] CTFWeightsContinuousData = FullParticleCTFWeights.GetHostContinuousCopy();
for (int i = 0; i < CTFsComplexData.Length; i++)
{
CTFsComplexData[i] = new float2(Math.Abs(CTFsContinuousData[i] * CTFWeightsContinuousData[i]), 0);
CTFWeightsData[i] = Math.Abs(CTFWeightsContinuousData[i]);
}
Image CTFsComplex = new Image(CTFsComplexData, FullParticleCTFs.Dims, true);
Image CTFWeights = new Image(CTFWeightsData, FullParticleCTFs.Dims, true);
outCTFReconstructions[subsetRange.Key].BackProject(CTFsComplex, CTFWeights, FullParticleAngles);
FullParticleCTFs.Dispose();
FullParticleCTFWeights.Dispose();
CTFsComplex.Dispose();
CTFWeights.Dispose();
}
outReconstructions[subsetRange.Key].FreeDevice();
outCTFReconstructions[subsetRange.Key].FreeDevice();
}
}
CTFCoords.Dispose();
}
#endregion
SaveMeta();
}
private static float[] GetPCHIPSlopes(float2[] data, float[] del)
{
if (data.Length == 2)
return new[] { del[0], del[0] }; // Do only linear
float[] d = new float[data.Length];
float[] h = MathHelper.Diff(data.Select(i => i.X).ToArray());
for (int k = 0; k < del.Length - 1; k++)
{
if (del[k] * del[k + 1] <= 0f)
continue;
float hs = h[k] + h[k + 1];
float w1 = (h[k] + hs) / (3f * hs);
float w2 = (hs + h[k + 1]) / (3f * hs);
float dmax = Math.Max(Math.Abs(del[k]), Math.Abs(del[k + 1]));
float dmin = Math.Min(Math.Abs(del[k]), Math.Abs(del[k + 1]));
d[k + 1] = dmin / (w1 * (del[k] / dmax) + w2 * (del[k + 1] / dmax));
}
d[0] = ((2f * h[0] + h[1]) * del[0] - h[0] * del[1]) / (h[0] + h[1]);
if (Math.Sign(d[0]) != Math.Sign(del[0]))
d[0] = 0;
else if (Math.Sign(del[0]) != Math.Sign(del[1]) && Math.Abs(d[0]) > Math.Abs(3f * del[0]))
d[0] = 3f * del[0];
int n = d.Length - 1;
d[n] = ((2 * h[n - 1] + h[n - 2]) * del[n - 1] - h[n - 1] * del[n - 2]) / (h[n - 1] + h[n - 2]);
if (Math.Sign(d[n]) != Math.Sign(del[n - 1]))
d[n] = 0;
else if (Math.Sign(del[n - 1]) != Math.Sign(del[n - 2]) && Math.Abs(d[n]) > Math.Abs(3f * del[n - 1]))
d[n] = 3f * del[n - 1];
return d;
}
public override void ProcessCTF(MapHeader originalHeader, Image originalStack, bool doastigmatism, decimal scaleFactor)
{
if (!Directory.Exists(PowerSpectrumDir))
Directory.CreateDirectory(PowerSpectrumDir);
AreAnglesInverted = false;
float LastFittedAngle = 9999f;
float AverageDose = Dose[IndicesSortedDose.Last()] / NTilts;
List<int> ProcessedIndices = new List<int>();
CTF[] FitCTF = new CTF[NTilts];
CubicGrid[] FitGrids = new CubicGrid[NTilts];
float2[][] FitPS1D = new float2[NTilts][];
Cubic1D[] FitBackground = new Cubic1D[NTilts];
Cubic1D[] FitScale = new Cubic1D[NTilts];
Image[] FitPS2D = new Image[NTilts];
float[][] StackData = originalStack.GetHost(Intent.Read);
#region Get astigmatism from lower tilts
List<float> AstigmatismDeltas = new List<float>();
List<float> AstigmatismAngles = new List<float>();
for (int i = 0; i < Math.Min(NTilts, 6); i++)
{
int AngleID = IndicesSortedAbsoluteAngle[i];
Image UncroppedAngleImage = new Image(StackData[AngleID], originalStack.Dims.Slice());
Image AngleImage = UncroppedAngleImage.AsPadded(new int2(3500, 3500));
UncroppedAngleImage.Dispose();
int BestPrevious = -1;
if (Math.Abs(LastFittedAngle - Angles[AngleID]) <= 5.1f)
BestPrevious = IndicesSortedAbsoluteAngle[i - 1];
else if (ProcessedIndices.Count > 0)
{
List<int> SortedProcessed = new List<int>(ProcessedIndices);
SortedProcessed.Sort((a, b) => Math.Abs(Angles[AngleID] - Angles[a]).CompareTo(Math.Abs(Angles[AngleID] - Angles[b])));
if (Math.Abs(Dose[SortedProcessed.First()] - Dose[AngleID]) < AverageDose * 5f)
BestPrevious = SortedProcessed.First();
}
CTF ThisCTF;
CubicGrid ThisGrid;
float2[] ThisPS1D;
Cubic1D ThisBackground, ThisScale;
Image ThisPS2D;
CTF PrevCTF = BestPrevious >= 0 ? FitCTF[BestPrevious] : null;
CubicGrid PrevGrid = BestPrevious >= 0 ? FitGrids[BestPrevious] : null;
Cubic1D PrevBackground = BestPrevious >= 0 ? FitBackground[BestPrevious] : null;
Cubic1D PrevScale = BestPrevious >= 0 ? FitScale[BestPrevious] : null;
ProcessCTFOneAngle(AngleImage,
Angles[AngleID],
BestPrevious < 0,
false,
new float2(0, 0),
PrevCTF,
PrevGrid,
PrevBackground,
PrevScale,
out ThisCTF,
out ThisGrid,
out ThisPS1D,
out ThisBackground,
out ThisScale,
out ThisPS2D);
AngleImage.Dispose();
FitCTF[AngleID] = ThisCTF;
FitGrids[AngleID] = ThisGrid;
FitPS1D[AngleID] = ThisPS1D;
FitBackground[AngleID] = ThisBackground;
FitScale[AngleID] = ThisScale;
FitPS2D[AngleID] = ThisPS2D;
LastFittedAngle = Angles[AngleID];
ProcessedIndices.Add(AngleID);
AstigmatismDeltas.Add((float)ThisCTF.DefocusDelta);
AstigmatismAngles.Add((float)ThisCTF.DefocusAngle);
}
ProcessedIndices.Clear();
LastFittedAngle = 9999;
int[] GoodIndices = MathHelper.WithinNStdFromMedianIndices(AstigmatismDeltas.ToArray(), 1f);
float MeanAstigmatismDelta = MathHelper.Mean(GoodIndices.Select(i => AstigmatismDeltas[i]));
float2 MeanAstigmatismVector = MathHelper.Mean(GoodIndices.Select(i => new float2((float)Math.Cos(AstigmatismAngles[i] * Helper.ToRad),
(float)Math.Sin(AstigmatismAngles[i] * Helper.ToRad))));
float MeanAstigmatismAngle = (float)Math.Atan2(MeanAstigmatismVector.Y, MeanAstigmatismVector.X) * Helper.ToDeg;
#endregion
#region Fit every tilt
for (int i = 0; i < NTilts; i++)
{
int AngleID = IndicesSortedDose[i];
Image UncroppedAngleImage = new Image(StackData[AngleID], originalStack.Dims.Slice());
Image AngleImage = UncroppedAngleImage.AsPadded(new int2(3500, 3500));
UncroppedAngleImage.Dispose();
int BestPrevious = -1;
if (Math.Abs(LastFittedAngle - Angles[AngleID]) <= 5.1f)
BestPrevious = IndicesSortedDose[i - 1];
else if (ProcessedIndices.Count > 0)
{
List<int> SortedProcessed = new List<int>(ProcessedIndices);
SortedProcessed.Sort((a, b) => Math.Abs(Angles[AngleID] - Angles[a]).CompareTo(Math.Abs(Angles[AngleID] - Angles[b])));
if (Math.Abs(Dose[SortedProcessed.First()] - Dose[AngleID]) < AverageDose * 5f)
BestPrevious = SortedProcessed.First();
}
CTF ThisCTF;
CubicGrid ThisGrid;
float2[] ThisPS1D;
Cubic1D ThisBackground, ThisScale;
Image ThisPS2D;
CTF PrevCTF = BestPrevious >= 0 ? FitCTF[BestPrevious] : null;
CubicGrid PrevGrid = BestPrevious >= 0 ? FitGrids[BestPrevious] : null;
Cubic1D PrevBackground = BestPrevious >= 0 ? FitBackground[BestPrevious] : null;
Cubic1D PrevScale = BestPrevious >= 0 ? FitScale[BestPrevious] : null;
ProcessCTFOneAngle(AngleImage,
Angles[AngleID],
BestPrevious < 0,
true,
new float2(MeanAstigmatismDelta, MeanAstigmatismAngle),
PrevCTF,
PrevGrid,
PrevBackground,
PrevScale,
out ThisCTF,
out ThisGrid,
out ThisPS1D,
out ThisBackground,
out ThisScale,
out ThisPS2D);
AngleImage.Dispose();
FitCTF[AngleID] = ThisCTF;
FitGrids[AngleID] = ThisGrid;
FitPS1D[AngleID] = ThisPS1D;
FitBackground[AngleID] = ThisBackground;
FitScale[AngleID] = ThisScale;
FitPS2D[AngleID] = ThisPS2D;
LastFittedAngle = Angles[AngleID];
ProcessedIndices.Add(AngleID);
}
#endregion
CTF = FitCTF[IndicesSortedDose[0]];
#region Determine if angles are inverted compared to actual defocus
{
float[] UnbiasedAngles = FitGrids.Select(g =>
{
float X1 = (g.FlatValues[0] + g.FlatValues[2]) * 0.5f;
float X2 = (g.FlatValues[1] + g.FlatValues[3]) * 0.5f;
float Delta = (X2 - X1) * 10000;
float Distance = (float)MainWindow.Options.BinnedPixelSize * 3000;// originalHeader.Dimensions.X;
return (float)Math.Atan2(Delta, Distance) * Helper.ToDeg;
}).ToArray();
float Unbiased1 = 0, Unbiased2 = 0, Original1 = 0, Original2 = 0;
for (int i = 0; i < NTilts; i++)
{
int ii = IndicesSortedAngle[i];
if (i < NTilts / 2)
{
Unbiased1 += UnbiasedAngles[ii];
Original1 += Angles[ii];
}
else
{
Unbiased2 += UnbiasedAngles[ii];
Original2 += Angles[ii];
}
}
if ((Unbiased1 > Unbiased2) != (Original1 > Original2))
AreAnglesInverted = true;
}
#endregion
// Create grids for fitted CTF params
{
float[] DefocusValues = new float[NTilts];
float[] DeltaValues = new float[NTilts];
float[] AngleValues = new float[NTilts];
for (int i = 0; i < NTilts; i++)
{
DefocusValues[i] = (float)FitCTF[i].Defocus;
DeltaValues[i] = (float)FitCTF[i].DefocusDelta;
AngleValues[i] = (float)FitCTF[i].DefocusAngle;
}
GridCTF = new CubicGrid(new int3(1, 1, NTilts), DefocusValues);
GridCTFDefocusDelta = new CubicGrid(new int3(1, 1, NTilts), DeltaValues);
GridCTFDefocusAngle = new CubicGrid(new int3(1, 1, NTilts), AngleValues);
}
// Put all 2D spectra into one stack and write it to disk for display purposes
{
Image AllPS2D = new Image(new int3(FitPS2D[0].Dims.X, FitPS2D[0].Dims.Y, NTilts));
float[][] AllPS2DData = AllPS2D.GetHost(Intent.Write);
for (int i = 0; i < NTilts; i++)
{
AllPS2DData[i] = FitPS2D[i].GetHost(Intent.Read)[0];
FitPS2D[i].Dispose();
}
AllPS2D.WriteMRC(PowerSpectrumPath);
}
// Store 1D spectrum data
TiltPS1D.Clear();
TiltSimulatedBackground.Clear();
TiltSimulatedScale.Clear();
for (int i = 0; i < NTilts; i++)
{
TiltPS1D.Add(FitPS1D[i]);
TiltSimulatedBackground.Add(new Cubic1D(FitBackground[i].Data.Select(v => new float2(v.X, 0)).ToArray()));
TiltSimulatedScale.Add(FitScale[i]);
}
PS1D = FitPS1D[IndicesSortedDose[0]];
SimulatedBackground = TiltSimulatedBackground[IndicesSortedDose[0]];
SimulatedScale = FitScale[IndicesSortedDose[0]];
OnPropertyChanged("PS1D");
Simulated1D = GetSimulated1D();
CTFQuality = GetCTFQuality();
SaveMeta();
}
public static Cubic1D Fit(float2[] data, int numnodes)
{
List<float2> Fitted = new List<float2>();
int Extent = Math.Max(data.Length / (numnodes - 1) / 2, 1);
for (int n = 0; n < numnodes; n++)
{
float Sum = 0;
int Samples = 0;
int Middle = Math.Min(data.Length - 1, n * (data.Length / (numnodes - 1)));
int Start = Math.Max(0, Middle - Extent);
int Finish = Math.Min(data.Length, Middle + Extent);
for (int i = Start; i < Finish; i++, Samples++)
Sum += data[i].Y;
Fitted.Add(new float2(data[Middle].X, Sum / Samples));
}
return new Cubic1D(Fitted.ToArray());
/*float MinX = MathHelper.Min(data.Select(p => p.X)), MaxX = MathHelper.Max(data.Select(p => p.X)), ScaleX = 1f / (MaxX - MinX);
float MinY = MathHelper.Min(data.Select(p => p.Y)), MaxY = MathHelper.Max(data.Select(p => p.Y)), ScaleY = 1f / (MaxY - MinY);
if (float.IsNaN(ScaleY))
ScaleY = 1f;
float2[] ScaledData = data.Select(p => new float2((p.X - MinX) * ScaleX, (p.Y - MinY) * ScaleY)).ToArray();
double[] Start = new double[numnodes];
double[] NodeX = new double[numnodes];
for (int i = 0; i < numnodes; i++)
{
NodeX[i] = Math.Pow(i, 0.75) / Math.Pow(numnodes - 1, 0.75) * (MaxX - MinX) * ScaleX;
Start[i] = ScaledData[(int)(Math.Pow(i, 0.75) / Math.Pow(numnodes - 1, 0.75) * (data.Length - 1))].Y;
//NodeX[i] = (double)i / (numnodes - 1) * (MaxX - MinX) * ScaleX;
//Start[i] = ScaledData[(int)((double)i / (numnodes - 1) * (data.Length - 1))].Y;
}
float[] DataX = ScaledData.Select(p => p.X).ToArray();
Func<double[], double> Eval = input =>
{
float2[] Nodes = new float2[numnodes];
for (int i = 0; i < numnodes; i++)
Nodes[i] = new float2((float)NodeX[i], (float)input[i]);
Cubic1D Splines = new Cubic1D(Nodes);
float[] Interpolated = Splines.Interp(DataX);
float Sum = 0f;
for (int i = 0; i < ScaledData.Length; i++)
{
float Diff = ScaledData[i].Y - Interpolated[i];
Sum += Diff * Diff;
}
return Math.Sqrt(Sum / data.Length) * 1000;
};
Func<double[], double[]> Gradient = input =>
{
double[] Result = new double[input.Length];
for (int i = 0; i < input.Length; i++)
{
double[] UpperInput = new double[input.Length];
input.CopyTo(UpperInput, 0);
UpperInput[i] += 0.01;
double UpperValue = Eval(UpperInput);
double[] LowerInput = new double[input.Length];
input.CopyTo(LowerInput, 0);
LowerInput[i] -= 0.01;
double LowerValue = Eval(LowerInput);
Result[i] = (UpperValue - LowerValue) / 0.02;
}
return Result;
};
BroydenFletcherGoldfarbShanno Optimizer = new BroydenFletcherGoldfarbShanno(Start.Length, Eval, Gradient);
Optimizer.Minimize(Start);
{
float2[] Nodes = new float2[numnodes];
for (int i = 0; i < numnodes; i++)
Nodes[i] = new float2((float)NodeX[i] / ScaleX + MinX, (float)Optimizer.Solution[i] / ScaleY + MinY);
return new Cubic1D(Nodes);
}*/
}
public void ProcessCTFOneAngle(Image angleImage,
float angle,
bool fromScratch,
bool fixAstigmatism,
float2 astigmatism,
CTF previousCTF,
CubicGrid previousGrid,
Cubic1D previousBackground,
Cubic1D previousScale,
out CTF thisCTF,
out CubicGrid thisGrid,
out float2[] thisPS1D,
out Cubic1D thisBackground,
out Cubic1D thisScale,
out Image thisPS2D)
{
CTF TempCTF = previousCTF != null ? previousCTF.GetCopy() : new CTF();
float2[] TempPS1D = null;
Cubic1D TempBackground = null, TempScale = null;
CubicGrid TempGrid = null;
#region Dimensions and grids
int NFrames = angleImage.Dims.Z;
int2 DimsImage = angleImage.DimsSlice;
int2 DimsRegion = new int2(MainWindow.Options.CTFWindow, MainWindow.Options.CTFWindow);
float OverlapFraction = 0.5f;
int2 DimsPositionGrid;
int3[] PositionGrid = Helper.GetEqualGridSpacing(DimsImage, new int2(DimsRegion.X, DimsRegion.Y), OverlapFraction, out DimsPositionGrid);
int NPositions = (int)DimsPositionGrid.Elements();
if (previousGrid == null)
TempGrid = new CubicGrid(new int3(2, 2, 1));
else
TempGrid = new CubicGrid(new int3(2, 2, 1), previousGrid.FlatValues);
bool CTFSpace = true;
bool CTFTime = false;
int3 CTFSpectraGrid = new int3(DimsPositionGrid.X, DimsPositionGrid.Y, 1);
int MinFreqInclusive = (int)(MainWindow.Options.CTFRangeMin * DimsRegion.X / 2);
int MaxFreqExclusive = (int)(MainWindow.Options.CTFRangeMax * DimsRegion.X / 2);
int NFreq = MaxFreqExclusive - MinFreqInclusive;
#endregion
#region Allocate GPU memory
Image CTFSpectra = new Image(IntPtr.Zero, new int3(DimsRegion.X, DimsRegion.X, (int)CTFSpectraGrid.Elements()), true);
Image CTFMean = new Image(IntPtr.Zero, new int3(DimsRegion), true);
Image CTFCoordsCart = new Image(new int3(DimsRegion), true, true);
Image CTFCoordsPolarTrimmed = new Image(new int3(NFreq, DimsRegion.X, 1), false, true);
#endregion
// Extract movie regions, create individual spectra in Cartesian coordinates and their mean.
#region Create spectra
GPU.CreateSpectra(angleImage.GetDevice(Intent.Read),
DimsImage,
NFrames,
PositionGrid,
NPositions,
DimsRegion,
CTFSpectraGrid,
CTFSpectra.GetDevice(Intent.Write),
CTFMean.GetDevice(Intent.Write));
angleImage.FreeDevice(); // Won't need it in this method anymore.
#endregion
// Populate address arrays for later.
#region Init addresses
{
float2[] CoordsData = new float2[CTFCoordsCart.ElementsSliceComplex];
Helper.ForEachElementFT(DimsRegion, (x, y, xx, yy, r, a) => CoordsData[y * (DimsRegion.X / 2 + 1) + x] = new float2(r, a));
CTFCoordsCart.UpdateHostWithComplex(new[] { CoordsData });
CoordsData = new float2[NFreq * DimsRegion.X];
Helper.ForEachElement(CTFCoordsPolarTrimmed.DimsSlice, (x, y) =>
{
float Angle = ((float)y / DimsRegion.X + 0.5f) * (float)Math.PI;
float Ny = 1f / DimsRegion.X;
CoordsData[y * NFreq + x] = new float2((x + MinFreqInclusive) * Ny, Angle);
});
CTFCoordsPolarTrimmed.UpdateHostWithComplex(new[] { CoordsData });
}
#endregion
// Retrieve average 1D spectrum from CTFMean (not corrected for astigmatism yet).
#region Initial 1D spectrum
{
Image CTFAverage1D = new Image(IntPtr.Zero, new int3(DimsRegion.X / 2, 1, 1));
GPU.CTFMakeAverage(CTFMean.GetDevice(Intent.Read),
CTFCoordsCart.GetDevice(Intent.Read),
(uint)CTFMean.ElementsSliceReal,
(uint)DimsRegion.X,
new[] { new CTF().ToStruct() },
new CTF().ToStruct(),
0,
(uint)DimsRegion.X / 2,
null,
1,
CTFAverage1D.GetDevice(Intent.Write));
//CTFAverage1D.WriteMRC("CTFAverage1D.mrc");
float[] CTFAverage1DData = CTFAverage1D.GetHost(Intent.Read)[0];
float2[] ForPS1D = new float2[DimsRegion.X / 2];
for (int i = 0; i < ForPS1D.Length; i++)
ForPS1D[i] = new float2((float)i / DimsRegion.X, (float)Math.Round(CTFAverage1DData[i], 4));
TempPS1D = ForPS1D;
CTFAverage1D.Dispose();
}
#endregion
#region Background fitting methods
Action UpdateBackgroundFit = () =>
{
float2[] ForPS1D = TempPS1D.Skip(Math.Max(5, MinFreqInclusive / 2)).ToArray();
Cubic1D.FitCTF(ForPS1D,
v => v.Select(x => TempCTF.Get1D(x / (float)TempCTF.PixelSize, true)).ToArray(),
TempCTF.GetZeros(),
TempCTF.GetPeaks(),
out TempBackground,
out TempScale);
};
Action<bool> UpdateRotationalAverage = keepbackground =>
{
float[] MeanData = CTFMean.GetHost(Intent.Read)[0];
Image CTFMeanCorrected = new Image(new int3(DimsRegion), true);
float[] MeanCorrectedData = CTFMeanCorrected.GetHost(Intent.Write)[0];
// Subtract current background estimate from spectra, populate coords.
Helper.ForEachElementFT(DimsRegion,
(x, y, xx, yy, r, a) =>
{
int i = y * (DimsRegion.X / 2 + 1) + x;
MeanCorrectedData[i] = MeanData[i] - TempBackground.Interp(r / DimsRegion.X);
});
Image CTFAverage1D = new Image(IntPtr.Zero, new int3(DimsRegion.X / 2, 1, 1));
GPU.CTFMakeAverage(CTFMeanCorrected.GetDevice(Intent.Read),
CTFCoordsCart.GetDevice(Intent.Read),
(uint)CTFMeanCorrected.DimsEffective.ElementsSlice(),
(uint)DimsRegion.X,
new[] { TempCTF.ToStruct() },
TempCTF.ToStruct(),
0,
(uint)DimsRegion.X / 2,
null,
1,
CTFAverage1D.GetDevice(Intent.Write));
//CTFAverage1D.WriteMRC("CTFAverage1D.mrc");
float[] RotationalAverageData = CTFAverage1D.GetHost(Intent.Read)[0];
float2[] ForPS1D = new float2[TempPS1D.Length];
if (keepbackground)
for (int i = 0; i < ForPS1D.Length; i++)
ForPS1D[i] = new float2((float)i / DimsRegion.X, RotationalAverageData[i] + TempBackground.Interp((float)i / DimsRegion.X));
else
for (int i = 0; i < ForPS1D.Length; i++)
ForPS1D[i] = new float2((float)i / DimsRegion.X, RotationalAverageData[i]);
MathHelper.UnNaN(ForPS1D);
TempPS1D = ForPS1D;
CTFMeanCorrected.Dispose();
CTFAverage1D.Dispose();
};
#endregion
// Fit background to currently best average (not corrected for astigmatism yet).
{
float2[] ForPS1D = TempPS1D.Skip(MinFreqInclusive).Take(Math.Max(2, NFreq / 2)).ToArray();
float[] CurrentBackground;
//if (previousBackground == null)
{
int NumNodes = Math.Max(3, (int)((MainWindow.Options.CTFRangeMax - MainWindow.Options.CTFRangeMin) * 5M));
TempBackground = Cubic1D.Fit(ForPS1D, NumNodes); // This won't fit falloff and scale, because approx function is 0
CurrentBackground = TempBackground.Interp(TempPS1D.Select(p => p.X).ToArray()).Skip(MinFreqInclusive).Take(NFreq / 2).ToArray();
}
/*else
{
CurrentBackground = previousBackground.Interp(TempPS1D.Select(p => p.X).ToArray()).Skip(MinFreqInclusive).Take(NFreq / 2).ToArray();
TempBackground = new Cubic1D(previousBackground.Data);
}*/
float[] Subtracted1D = new float[ForPS1D.Length];
for (int i = 0; i < ForPS1D.Length; i++)
Subtracted1D[i] = ForPS1D[i].Y - CurrentBackground[i];
MathHelper.NormalizeInPlace(Subtracted1D);
float ZMin = (float)MainWindow.Options.CTFZMin;
float ZMax = (float)MainWindow.Options.CTFZMax;
float PhaseMin = 0f;
float PhaseMax = MainWindow.Options.CTFDoPhase ? 1f : 0f;
if (previousCTF != null)
{
ZMin = (float)previousCTF.Defocus - 0.5f;
ZMax = (float)previousCTF.Defocus + 0.5f;
if (PhaseMax > 0)
{
PhaseMin = (float)previousCTF.PhaseShift - 0.3f;
PhaseMax = (float)previousCTF.PhaseShift + 0.3f;
}
}
float ZStep = (ZMax - ZMin) / 100f;
float BestZ = 0, BestPhase = 0, BestScore = -999;
for (float z = ZMin; z <= ZMax + 1e-5f; z += ZStep)
{
for (float p = PhaseMin; p <= PhaseMax; p += 0.01f)
{
CTF CurrentParams = new CTF
{
PixelSize = (MainWindow.Options.CTFPixelMin + MainWindow.Options.CTFPixelMax) * 0.5M,
Defocus = (decimal)z,
PhaseShift = (decimal)p,
Cs = MainWindow.Options.CTFCs,
Voltage = MainWindow.Options.CTFVoltage,
Amplitude = MainWindow.Options.CTFAmplitude
};
float[] SimulatedCTF = CurrentParams.Get1D(TempPS1D.Length, true).Skip(MinFreqInclusive).Take(Math.Max(2, NFreq / 2)).ToArray();
MathHelper.NormalizeInPlace(SimulatedCTF);
float Score = MathHelper.CrossCorrelate(Subtracted1D, SimulatedCTF);
if (Score > BestScore)
{
BestScore = Score;
BestZ = z;
BestPhase = p;
}
}
}
TempCTF = new CTF
{
PixelSize = (MainWindow.Options.CTFPixelMin + MainWindow.Options.CTFPixelMax) * 0.5M,
Defocus = (decimal)BestZ,
PhaseShift = (decimal)BestPhase,
Cs = MainWindow.Options.CTFCs,
Voltage = MainWindow.Options.CTFVoltage,
Amplitude = MainWindow.Options.CTFAmplitude
};
UpdateRotationalAverage(true); // This doesn't have a nice background yet.
UpdateBackgroundFit(); // Now get a reasonably nice background.
}
// Fit defocus, (phase shift), (astigmatism) to average background-subtracted spectrum,
// which is in polar coords at this point (for equal weighting of all frequencies).
#region Grid search
if (fromScratch)
{
Image CTFMeanPolarTrimmed = CTFMean.AsPolar((uint)MinFreqInclusive, (uint)(MinFreqInclusive + NFreq / 1));
// Subtract current background.
Image CurrentBackground = new Image(TempBackground.Interp(TempPS1D.Select(p => p.X).ToArray()).Skip(MinFreqInclusive).Take(NFreq / 1).ToArray());
CTFMeanPolarTrimmed.SubtractFromLines(CurrentBackground);
CurrentBackground.Dispose();
// Normalize for CC (not strictly needed, but it's converted for fp16 later, so let's be on the safe side of the fp16 range.
GPU.Normalize(CTFMeanPolarTrimmed.GetDevice(Intent.Read), CTFMeanPolarTrimmed.GetDevice(Intent.Write), (uint)CTFMeanPolarTrimmed.ElementsReal, 1);
//CTFMeanPolarTrimmed.WriteMRC("ctfmeanpolartrimmed.mrc");
CTF StartParams = new CTF
{
PixelSize = (MainWindow.Options.CTFPixelMin + MainWindow.Options.CTFPixelMax) * 0.5M,
PixelSizeDelta = Math.Abs(MainWindow.Options.CTFPixelMax - MainWindow.Options.CTFPixelMin),
PixelSizeAngle = MainWindow.Options.CTFPixelAngle,
Defocus = TempCTF.Defocus, // (MainWindow.Options.CTFZMin + MainWindow.Options.CTFZMax) * 0.5M,
DefocusDelta = 0,
DefocusAngle = 0,
PhaseShift = TempCTF.PhaseShift,
Cs = MainWindow.Options.CTFCs,
Voltage = MainWindow.Options.CTFVoltage,
Amplitude = MainWindow.Options.CTFAmplitude
};
CTFFitStruct FitParams = new CTFFitStruct
{
Defocus = new float3(-0.4e-6f,
0.4e-6f,
0.025e-6f),
Defocusdelta = new float3(0, 0.8e-6f, 0.02e-6f),
Astigmatismangle = new float3(0, 2 * (float)Math.PI, 1 * (float)Math.PI / 18),
Phaseshift = MainWindow.Options.CTFDoPhase ? new float3(-0.2f * (float)Math.PI, 0.2f * (float)Math.PI, 0.025f * (float)Math.PI) : new float3(0, 0, 0)
};
CTFStruct ResultStruct = GPU.CTFFitMean(CTFMeanPolarTrimmed.GetDevice(Intent.Read),
CTFCoordsPolarTrimmed.GetDevice(Intent.Read),
CTFMeanPolarTrimmed.DimsSlice,
StartParams.ToStruct(),
FitParams,
true);
TempCTF.FromStruct(ResultStruct);
TempCTF.Defocus = Math.Max(TempCTF.Defocus, MainWindow.Options.CTFZMin);
CTFMeanPolarTrimmed.Dispose();
UpdateRotationalAverage(true); // This doesn't have a nice background yet.
UpdateBackgroundFit(); // Now get a reasonably nice background.
UpdateRotationalAverage(true); // This time, with the nice background.
UpdateBackgroundFit(); // Make the background even nicer!
}
else if (previousCTF != null)
{
TempCTF.DefocusDelta = previousCTF.DefocusDelta;
TempCTF.DefocusAngle = previousCTF.DefocusAngle;
}
if (fixAstigmatism)
{
TempCTF.DefocusDelta = (decimal)astigmatism.X;
TempCTF.DefocusAngle = (decimal)astigmatism.Y;
}
#endregion
if (previousGrid == null)
TempGrid = new CubicGrid(TempGrid.Dimensions, (float)TempCTF.Defocus, (float)TempCTF.Defocus, Dimension.X);
// Do BFGS optimization of defocus, astigmatism and phase shift,
// using 2D simulation for comparison
#region BFGS
bool[] CTFSpectraConsider = new bool[CTFSpectraGrid.Elements()];
for (int i = 0; i < CTFSpectraConsider.Length; i++)
CTFSpectraConsider[i] = true;
int NCTFSpectraConsider = CTFSpectraConsider.Length;
{
Image CTFSpectraPolarTrimmed = CTFSpectra.AsPolar((uint)MinFreqInclusive, (uint)(MinFreqInclusive + NFreq));
CTFSpectra.FreeDevice(); // This will only be needed again for the final PS1D.
#region Create background and scale
float[] CurrentScale = TempScale.Interp(TempPS1D.Select(p => p.X).ToArray());
Image CTFSpectraScale = new Image(new int3(NFreq, DimsRegion.X, 1));
float[] CTFSpectraScaleData = CTFSpectraScale.GetHost(Intent.Write)[0];
// Trim polar to relevant frequencies, and populate coordinates.
Parallel.For(0, DimsRegion.X, y =>
{
for (int x = 0; x < NFreq; x++)
CTFSpectraScaleData[y * NFreq + x] = CurrentScale[x + MinFreqInclusive];
});
//CTFSpectraScale.WriteMRC("ctfspectrascale.mrc");
// Background is just 1 line since we're in polar.
Image CurrentBackground = new Image(TempBackground.Interp(TempPS1D.Select(p => p.X).ToArray()).Skip(MinFreqInclusive).Take(NFreq).ToArray());
#endregion
CTFSpectraPolarTrimmed.SubtractFromLines(CurrentBackground);
CurrentBackground.Dispose();
// Normalize background-subtracted spectra.
GPU.Normalize(CTFSpectraPolarTrimmed.GetDevice(Intent.Read),
CTFSpectraPolarTrimmed.GetDevice(Intent.Write),
(uint)CTFSpectraPolarTrimmed.ElementsSliceReal,
(uint)CTFSpectraGrid.Elements());
//CTFSpectraPolarTrimmed.WriteMRC("ctfspectrapolartrimmed.mrc");
#region Convert to fp16
Image CTFSpectraPolarTrimmedHalf = CTFSpectraPolarTrimmed.AsHalf();
CTFSpectraPolarTrimmed.Dispose();
Image CTFSpectraScaleHalf = CTFSpectraScale.AsHalf();
CTFSpectraScale.Dispose();
Image CTFCoordsPolarTrimmedHalf = CTFCoordsPolarTrimmed.AsHalf();
#endregion
// Wiggle weights show how the defocus on the spectra grid is altered
// by changes in individual anchor points of the spline grid.
// They are used later to compute the dScore/dDefocus values for each spectrum
// only once, and derive the values for each anchor point from them.
float[][] WiggleWeights = TempGrid.GetWiggleWeights(CTFSpectraGrid, new float3(DimsRegion.X / 2f / DimsImage.X, DimsRegion.Y / 2f / DimsImage.Y, 0));
// Helper method for getting CTFStructs for the entire spectra grid.
Func<double[], CTF, float[], CTFStruct[]> EvalGetCTF = (input, ctf, defocusValues) =>
{
decimal AlteredPhase = MainWindow.Options.CTFDoPhase ? (decimal)input[input.Length - 3] : 0;
decimal AlteredDelta = (decimal)input[input.Length - 2];
decimal AlteredAngle = (decimal)(input[input.Length - 1] * 20 / (Math.PI / 180));
CTF Local = ctf.GetCopy();
Local.PhaseShift = AlteredPhase;
Local.DefocusDelta = AlteredDelta;
Local.DefocusAngle = AlteredAngle;
CTFStruct LocalStruct = Local.ToStruct();
CTFStruct[] LocalParams = new CTFStruct[defocusValues.Length];
for (int i = 0; i < LocalParams.Length; i++)
{
LocalParams[i] = LocalStruct;
LocalParams[i].Defocus = defocusValues[i] * -1e-6f;
}
return LocalParams;
};
// Simulate with adjusted CTF, compare to originals
#region Eval and Gradient methods
Func<double[], double> Eval = input =>
{
CubicGrid Altered = new CubicGrid(TempGrid.Dimensions, input.Take((int)TempGrid.Dimensions.Elements()).Select(v => (float)v).ToArray());
float[] DefocusValues = Altered.GetInterpolatedNative(CTFSpectraGrid, new float3(DimsRegion.X / 2f / DimsImage.X, DimsRegion.Y / 2f / DimsImage.Y, 0));
CTFStruct[] LocalParams = EvalGetCTF(input, TempCTF, DefocusValues);
float[] Result = new float[LocalParams.Length];
GPU.CTFCompareToSim(CTFSpectraPolarTrimmedHalf.GetDevice(Intent.Read),
CTFCoordsPolarTrimmedHalf.GetDevice(Intent.Read),
CTFSpectraScaleHalf.GetDevice(Intent.Read),
(uint)CTFSpectraPolarTrimmedHalf.ElementsSliceReal,
LocalParams,
Result,
(uint)LocalParams.Length);
float Score = 0;
for (int i = 0; i < Result.Length; i++)
if (CTFSpectraConsider[i])
Score += Result[i];
Score /= NCTFSpectraConsider;
if (float.IsNaN(Score) || float.IsInfinity(Score))
throw new Exception("Bad score.");
return (1.0 - Score) * 1000.0;
};
Func<double[], double[]> Gradient = input =>
{
const float Step = 0.005f;
double[] Result = new double[input.Length];
// In 0D grid case, just get gradient for all 4 parameters.
// In 1+D grid case, do simple gradient for astigmatism and phase...
int StartComponent = input.Length - 3;
//int StartComponent = 0;
for (int i = StartComponent; i < input.Length; i++)
{
if (fixAstigmatism && i > StartComponent)
continue;
double[] UpperInput = new double[input.Length];
input.CopyTo(UpperInput, 0);
UpperInput[i] += Step;
double UpperValue = Eval(UpperInput);
double[] LowerInput = new double[input.Length];
input.CopyTo(LowerInput, 0);
LowerInput[i] -= Step;
double LowerValue = Eval(LowerInput);
Result[i] = (UpperValue - LowerValue) / (2f * Step);
}
float[] ResultPlus = new float[CTFSpectraGrid.Elements()];
float[] ResultMinus = new float[CTFSpectraGrid.Elements()];
// ..., take shortcut for defoci...
{
{
CubicGrid AlteredPlus = new CubicGrid(TempGrid.Dimensions, input.Take((int)TempGrid.Dimensions.Elements()).Select(v => (float)v + Step).ToArray());
float[] DefocusValues = AlteredPlus.GetInterpolatedNative(CTFSpectraGrid, new float3(DimsRegion.X / 2f / DimsImage.X, DimsRegion.Y / 2f / DimsImage.Y, 0));
CTFStruct[] LocalParams = EvalGetCTF(input, TempCTF, DefocusValues);
GPU.CTFCompareToSim(CTFSpectraPolarTrimmedHalf.GetDevice(Intent.Read),
CTFCoordsPolarTrimmedHalf.GetDevice(Intent.Read),
CTFSpectraScaleHalf.GetDevice(Intent.Read),
(uint)CTFSpectraPolarTrimmedHalf.ElementsSliceReal,
LocalParams,
ResultPlus,
(uint)LocalParams.Length);
}
{
CubicGrid AlteredMinus = new CubicGrid(TempGrid.Dimensions, input.Take((int)TempGrid.Dimensions.Elements()).Select(v => (float)v - Step).ToArray());
float[] DefocusValues = AlteredMinus.GetInterpolatedNative(CTFSpectraGrid, new float3(DimsRegion.X / 2f / DimsImage.X, DimsRegion.Y / 2f / DimsImage.Y, 0));
CTFStruct[] LocalParams = EvalGetCTF(input, TempCTF, DefocusValues);
GPU.CTFCompareToSim(CTFSpectraPolarTrimmedHalf.GetDevice(Intent.Read),
CTFCoordsPolarTrimmedHalf.GetDevice(Intent.Read),
CTFSpectraScaleHalf.GetDevice(Intent.Read),
(uint)CTFSpectraPolarTrimmedHalf.ElementsSliceReal,
LocalParams,
ResultMinus,
(uint)LocalParams.Length);
}
float[] LocalGradients = new float[ResultPlus.Length];
for (int i = 0; i < LocalGradients.Length; i++)
LocalGradients[i] = ResultMinus[i] - ResultPlus[i];
// Now compute gradients per grid anchor point using the precomputed individual gradients and wiggle factors.
Parallel.For(0, TempGrid.Dimensions.Elements(), i => Result[i] = MathHelper.ReduceWeighted(LocalGradients, WiggleWeights[i]) / LocalGradients.Length / (2f * Step) * 1000f);
}
foreach (var i in Result)
if (double.IsNaN(i) || double.IsInfinity(i))
throw new Exception("Bad score.");
return Result;
};
#endregion
#region Minimize first time with potential outpiers
double[] StartParams = new double[TempGrid.Dimensions.Elements() + 3];
for (int i = 0; i < TempGrid.Dimensions.Elements(); i++)
StartParams[i] = TempGrid.FlatValues[i];
StartParams[StartParams.Length - 3] = (double)TempCTF.PhaseShift;
StartParams[StartParams.Length - 2] = (double)TempCTF.DefocusDelta;
StartParams[StartParams.Length - 1] = (double)TempCTF.DefocusAngle / 20 * (Math.PI / 180);
// Compute correlation for individual spectra, and throw away those that are >.75 sigma worse than mean.
BroydenFletcherGoldfarbShanno Optimizer = new BroydenFletcherGoldfarbShanno(StartParams.Length, Eval, Gradient)
{
Past = 1,
Delta = 1e-6,
MaxLineSearch = 15,
Corrections = 20
};
Optimizer.Minimize(StartParams);
#endregion
#region Retrieve parameters
TempCTF.Defocus = (decimal)MathHelper.Mean(Optimizer.Solution.Take((int)TempGrid.Dimensions.Elements()).Select(v => (float)v));
TempCTF.PhaseShift = (decimal)Optimizer.Solution[StartParams.Length - 3];
TempCTF.DefocusDelta = (decimal)Optimizer.Solution[StartParams.Length - 2];
TempCTF.DefocusAngle = (decimal)(Optimizer.Solution[StartParams.Length - 1] * 20 / (Math.PI / 180));
if (TempCTF.DefocusDelta < 0)
{
TempCTF.DefocusAngle += 90;
TempCTF.DefocusDelta *= -1;
}
TempCTF.DefocusAngle = ((int)TempCTF.DefocusAngle + 180 * 99) % 180;
TempGrid = new CubicGrid(TempGrid.Dimensions, Optimizer.Solution.Take((int)TempGrid.Dimensions.Elements()).Select(v => (float)v).ToArray());
#endregion
// Dispose GPU resources manually because GC can't be bothered to do it in time.
CTFSpectraPolarTrimmedHalf.Dispose();
CTFCoordsPolarTrimmedHalf.Dispose();
CTFSpectraScaleHalf.Dispose();
#region Get nicer envelope fit
{
{
Image CTFSpectraBackground = new Image(new int3(DimsRegion), true);
float[] CTFSpectraBackgroundData = CTFSpectraBackground.GetHost(Intent.Write)[0];
// Construct background in Cartesian coordinates.
Helper.ForEachElementFT(DimsRegion, (x, y, xx, yy, r, a) =>
{
CTFSpectraBackgroundData[y * CTFSpectraBackground.DimsEffective.X + x] = TempBackground.Interp(r / DimsRegion.X);
});
CTFSpectra.SubtractFromSlices(CTFSpectraBackground);
float[] DefocusValues = TempGrid.GetInterpolatedNative(CTFSpectraGrid, new float3(DimsRegion.X / 2f / DimsImage.X, DimsRegion.Y / 2f / DimsImage.Y, 0));
CTFStruct[] LocalParams = DefocusValues.Select(v =>
{
CTF Local = TempCTF.GetCopy();
Local.Defocus = (decimal)v + 0.0M;
return Local.ToStruct();
}).ToArray();
Image CTFAverage1D = new Image(IntPtr.Zero, new int3(DimsRegion.X / 2, 1, 1));
CTF CTFAug = TempCTF.GetCopy();
CTFAug.Defocus += 0.0M;
GPU.CTFMakeAverage(CTFSpectra.GetDevice(Intent.Read),
CTFCoordsCart.GetDevice(Intent.Read),
(uint)CTFSpectra.ElementsSliceReal,
(uint)DimsRegion.X,
LocalParams,
CTFAug.ToStruct(),
0,
(uint)DimsRegion.X / 2,
CTFSpectraConsider.Select(v => v ? 1 : 0).ToArray(),
(uint)CTFSpectraGrid.Elements(),
CTFAverage1D.GetDevice(Intent.Write));
CTFSpectra.AddToSlices(CTFSpectraBackground);
float[] RotationalAverageData = CTFAverage1D.GetHost(Intent.Read)[0];
float2[] ForPS1D = new float2[TempPS1D.Length];
for (int i = 0; i < ForPS1D.Length; i++)
ForPS1D[i] = new float2((float)i / DimsRegion.X, (float)Math.Round(RotationalAverageData[i], 4) + TempBackground.Interp((float)i / DimsRegion.X));
MathHelper.UnNaN(ForPS1D);
TempPS1D = ForPS1D;
CTFSpectraBackground.Dispose();
CTFAverage1D.Dispose();
CTFSpectra.FreeDevice();
}
TempCTF.Defocus = Math.Max(TempCTF.Defocus, MainWindow.Options.CTFZMin);
UpdateBackgroundFit();
}
#endregion
}
#endregion
// Subtract background from 2D average and write it to disk.
// This image is used for quick visualization purposes only.
#region PS2D update
{
int3 DimsAverage = new int3(DimsRegion.X, DimsRegion.X / 2, 1);
float[] Average2DData = new float[DimsAverage.Elements()];
float[] OriginalAverageData = CTFMean.GetHost(Intent.Read)[0];
for (int y = 0; y < DimsAverage.Y; y++)
{
int yy = y * y;
for (int x = 0; x < DimsAverage.Y; x++)
{
int xx = DimsRegion.X / 2 - x - 1;
xx *= xx;
float r = (float)Math.Sqrt(xx + yy) / DimsRegion.X;
Average2DData[y * DimsAverage.X + x] = OriginalAverageData[(y + DimsRegion.X / 2) * (DimsRegion.X / 2 + 1) + x] - TempBackground.Interp(r);
}
for (int x = 0; x < DimsRegion.X / 2; x++)
{
int xx = x * x;
float r = (float)Math.Sqrt(xx + yy) / DimsRegion.X;
Average2DData[y * DimsAverage.X + x + DimsRegion.X / 2] = OriginalAverageData[(DimsRegion.X / 2 - y) * (DimsRegion.X / 2 + 1) + (DimsRegion.X / 2 - 1 - x)] - TempBackground.Interp(r);
}
}
thisPS2D = new Image(Average2DData, DimsAverage);
}
#endregion
for (int i = 0; i < TempPS1D.Length; i++)
TempPS1D[i].Y -= TempBackground.Interp(TempPS1D[i].X);
CTFSpectra.Dispose();
CTFMean.Dispose();
CTFCoordsCart.Dispose();
CTFCoordsPolarTrimmed.Dispose();
thisPS1D = TempPS1D;
thisBackground = TempBackground;
thisScale = TempScale;
thisCTF = TempCTF;
thisGrid = TempGrid;
}
public int2(float2 v)
{
X = (int)v.X;
Y = (int)v.Y;
}
public void AlignTiltMovies(Star tableIn, int3 stackDimensions, int size, int3 volumeDimensions, Dictionary<int, Projector> references, float resolution)
{
Star TableSeries = new Star(DirectoryName + RootName + ".star");
Image SimulatedSeries = StageDataLoad.LoadMap("d_simulatedseries.mrc", new int2(1, 1), 0, typeof (float));
//Image SimulatedSeries = StageDataLoad.LoadMap(DirectoryName + RootName + ".ali", new int2(1, 1), 0, typeof(float));
Image AlignedSeries = new Image(SimulatedSeries.Dims);
for (int t = 26; t < NTilts; t++)
{
Image TiltMovie = StageDataLoad.LoadMap(DirectoryName + TableSeries.GetRowValue(t, "wrpMovieName"), new int2(1, 1), 0, typeof (float));
Image Template = new Image(SimulatedSeries.GetHost(Intent.Read)[t], SimulatedSeries.Dims.Slice());
float MovieAngle = float.Parse(TableSeries.GetRowValue(t, "wrpAnglePsi"), CultureInfo.InvariantCulture);
//float2 MovieShift = new float2(-float.Parse(TableSeries.GetRowValue(t, "wrpShiftX"), CultureInfo.InvariantCulture),
// -float.Parse(TableSeries.GetRowValue(t, "wrpShiftY"), CultureInfo.InvariantCulture));
float2 MovieShift = new float2(5.64f, -21f);
Image Aligned = AlignOneTiltMovie(TiltMovie, Template, MovieAngle, MovieShift, resolution);
AlignedSeries.GetHost(Intent.Write)[t] = Aligned.GetHost(Intent.Read)[0];
Aligned.Dispose();
TiltMovie.Dispose();
Template.Dispose();
}
SimulatedSeries.Dispose();
AlignedSeries.WriteMRC(DirectoryName + RootName + ".aligned");
AlignedSeries.Dispose();
}
public float3(float2 v)
{
X = v.X;
Y = v.Y;
Z = 0f;
}
public Image GetCTFCoords(int size, int originalSize)
{
float PixelSize = (float)MainWindow.Options.BinnedPixelSize;
Image CTFCoords;
{
float2[] CTFCoordsData = new float2[(size / 2 + 1) * size];
for (int y = 0; y < size; y++)
for (int x = 0; x < size / 2 + 1; x++)
{
int xx = x;
int yy = y < size / 2 + 1 ? y : y - size;
float xs = xx / (float)originalSize;
float ys = yy / (float)originalSize;
float r = (float)Math.Sqrt(xs * xs + ys * ys);
float angle = (float)Math.Atan2(yy, xx);
CTFCoordsData[y * (size / 2 + 1) + x] = new float2(r, angle);
}
CTFCoords = new Image(CTFCoordsData, new int3(size, size, 1), true);
}
return CTFCoords;
}
public float3(float2 v12, float v3)
{
X = v12.X;
Y = v12.Y;
Z = v3;
}
public float[] Get2D(float2[] coordinates, bool ampsquared, bool ignorebfactor = false, bool ignorescale = false)
{
float[] Output = new float[coordinates.Length];
float pixelsize = (float) PixelSize;
float pixeldelta = (float) PixelSizeDelta;
float pixelangle = (float) PixelSizeAngle / (float)(180.0 / Math.PI);
float voltage = (float)Voltage * 1e3f;
float lambda = 12.2643247f / (float)Math.Sqrt(voltage * (1.0f + voltage * 0.978466e-6f));
float defocus = -(float)Defocus * 1e4f;
float defocusdelta = -(float)DefocusDelta * 1e4f * 0.5f;
float astigmatismangle = (float) DefocusAngle / (float)(180.0 / Math.PI);
float cs = (float)Cs * 1e7f;
float amplitude = (float)Amplitude;
float scale = (float)Scale;
float phaseshift = (float)PhaseShift * (float)Math.PI;
float K1 = (float)Math.PI * lambda;
float K2 = (float)Math.PI * 0.5f * cs * lambda * lambda * lambda;
float K3 = (float)Math.Sqrt(1f - amplitude * amplitude);
float K4 = (float)Bfactor * 0.25f;
Parallel.For(0, coordinates.Length, i =>
{
float angle = coordinates[i].Y;
float r = coordinates[i].X / (pixelsize + pixeldelta * (float) Math.Cos(2.0 * (angle - pixelangle)));
float r2 = r * r;
float r4 = r2 * r2;
float deltaf = defocus + defocusdelta * (float) Math.Cos(2.0 * (angle - astigmatismangle));
float argument = K1 * deltaf * r2 + K2 * r4 - phaseshift;
float retval = amplitude * (float) Math.Cos(argument) - K3 * (float) Math.Sin(argument);
if (!ignorebfactor && K4 != 0)
retval *= (float) Math.Exp(K4 * r2);
if (ampsquared)
retval = Math.Abs(retval);// * retval);
if (!ignorescale)
Output[i] = scale * retval;
else
Output[i] = retval;
});
return Output;
}
public static float Dot(float2 a, float2 b)
{
return(a.X * b.X + a.Y * b.Y);
}
public float GetInterpolated(float3 coords)
{
coords /= Spacing; // from [0, 1] to [0, dim - 1]
float3 coord_grid = coords;
float3 index = coord_grid.Floor();
float result = 0.0f;
int MinX = Math.Max(0, (int)index.X - 1), MaxX = Math.Min((int)index.X + 2, Dimensions.X - 1);
int MinY = Math.Max(0, (int)index.Y - 1), MaxY = Math.Min((int)index.Y + 2, Dimensions.Y - 1);
int MinZ = Math.Max(0, (int)index.Z - 1), MaxZ = Math.Min((int)index.Z + 2, Dimensions.Z - 1);
float[,] InterpX = new float[MaxZ - MinZ + 1, MaxY - MinY + 1];
for (int z = MinZ; z <= MaxZ; z++)
{
for (int y = MinY; y <= MaxY; y++)
{
float2[] Points = new float2[MaxX - MinX + 1];
if (Points.Length == 1)
InterpX[z - MinZ, y - MinY] = Values[z, y, 0];
else
{
for (int x = MinX; x <= MaxX; x++)
Points[x - MinX] = new float2(x, Values[z, y, x]);
Cubic1DShort Spline = Cubic1DShort.GetInterpolator(Points);
InterpX[z - MinZ, y - MinY] = Spline.Interp(coords.X);
}
}
}
float[] InterpXY = new float[MaxZ - MinZ + 1];
for (int z = MinZ; z <= MaxZ; z++)
{
float2[] Points = new float2[MaxY - MinY + 1];
if (Points.Length == 1)
InterpXY[z - MinZ] = InterpX[z - MinZ, 0];
else
{
for (int y = MinY; y <= MaxY; y++)
Points[y - MinY] = new float2(y, InterpX[z - MinZ, y - MinY]);
Cubic1DShort Spline = Cubic1DShort.GetInterpolator(Points);
InterpXY[z - MinZ] = Spline.Interp(coords.Y);
}
}
{
float2[] Points = new float2[MaxZ - MinZ + 1];
if (Points.Length == 1)
result = InterpXY[0];
else
{
for (int z = MinZ; z <= MaxZ; z++)
Points[z - MinZ] = new float2(z, InterpXY[z - MinZ]);
Cubic1DShort Spline = Cubic1DShort.GetInterpolator(Points);
result = Spline.Interp(coords.Z);
}
}
return result;
}
public Image GetImagesOneAngle(Image tiltStack, int size, float3[] particleOrigins, int angleID, bool normalize)
{
int NParticles = particleOrigins.Length;
float3[] ImagePositions = GetPositionsInOneAngle(particleOrigins, angleID);
Image Result = new Image(new int3(size, size, NParticles));
float[][] ResultData = Result.GetHost(Intent.Write);
float3[] Shifts = new float3[NParticles];
int3 DimsStack = tiltStack.Dims;
Parallel.For(0, NParticles, p =>
{
ImagePositions[p] -= new float3(size / 2, size / 2, 0);
int2 IntPosition = new int2((int)ImagePositions[p].X, (int)ImagePositions[p].Y);
float2 Residual = new float2(-(ImagePositions[p].X - IntPosition.X), -(ImagePositions[p].Y - IntPosition.Y));
Residual -= size / 2;
Shifts[p] = new float3(Residual);
float[] OriginalData;
lock (tiltStack)
OriginalData = tiltStack.GetHost(Intent.Read)[angleID];
float[] ImageData = ResultData[p];
for (int y = 0; y < size; y++)
{
int PosY = (y + IntPosition.Y + DimsStack.Y) % DimsStack.Y;
for (int x = 0; x < size; x++)
{
int PosX = (x + IntPosition.X + DimsStack.X) % DimsStack.X;
ImageData[y * size + x] = OriginalData[PosY * DimsStack.X + PosX];
}
}
});
if (normalize)
GPU.NormParticles(Result.GetDevice(Intent.Read),
Result.GetDevice(Intent.Write),
Result.Dims.Slice(),
(uint)(MainWindow.Options.ExportParticleRadius / CTF.PixelSize),
true,
(uint)NParticles);
//Result.WriteMRC($"d_paticleimages_{angleID:D3}.mrc");
Result.ShiftSlices(Shifts);
Image ResultFT = Result.AsFFT();
Result.Dispose();
return ResultFT;
}
