override public bool RunCalculation()
{
float progress;
DateTime start;
TimeSpan period;
double StartThickness = CurThickness;
int i, iSlice = 0, iWave = 0;
if ((ThWaves == null) || (ThWaves.Length == 0))
{
return(true);
}
if ((double)ThWaves[iWave] <= CurThickness)
{
bool result = ((LastSavedWave = SaveWav(CurThickness)) != null);
iWave++;
Console.WriteLine("\rWave at " + CurThickness.ToString("######0.00") + "A unloaded " + result + " ");
}
if ((PotType == MSProject.PotTypes.PG_curve_TV_pullZ) || (PotType == MSProject.PotTypes.PG_curve_DW_pullZ))
{
hanwidth = 8;
hanning = new double[hanwidth];
nn = Math.Min(N, (uint)Math.Pow(2, Math.Ceiling(Math.Log(((atrad + 0.5) / a * N + hanwidth) / (1.0 - 2.0 / hanwidth), 2)) + 1));
mm = Math.Min(M, (uint)Math.Pow(2, Math.Ceiling(Math.Log(((atrad + 0.5) / b * M + hanwidth) / (1.0 - 2.0 / hanwidth), 2)) + 1));
atSFT_forward = new SFT();
atSFT_backward = new SFT();
atM = new MemMan();
if (!atM.Allocate(nn * mm * 2 * sizeof(double)))
{
return(false);
}
if (!atM.Lock(0, nn * mm * 2 * sizeof(double)))
{
return(false);
}
buf = (double *)atM.LockAddress;
atSFT_forward.MakePlan(buf, nn, mm, 1);
atSFT_backward.MakePlan(buf, nn, mm, -1);
lambda = 0.387818 / Math.Sqrt(E / 1000.0 * (1.0 + 0.978459e-3 * E / 1000)); // E in V
K = lambda * Math.Sqrt(1.0 + Math.Pow((0.0242621 / lambda), 2));
nninner = (uint)Math.Min(nn, (uint)(atrad) / a * N * 2 + Math.Max(1, nn / 2 - hanwidth - (uint)(atrad) / a * N));
mminner = (uint)Math.Min(mm, (uint)(atrad) / b * M * 2 + Math.Max(1, mm / 2 - hanwidth - (uint)(atrad) / b * M));
// nninner=(uint)Math.Min(nn,(uint)(atrad)/a*N*2) ;
// mminner=(uint)Math.Min(mm,(uint)(atrad)/b*M*2) ;
offix = (int)(nn - nninner);
offiy = (int)(mm - mminner) / 2;
for (i = 0; i < hanwidth; i++)
{
hanning[i] = (Math.Cos(i * Math.PI / hanwidth) + 1) * 0.5;
}
}
start = DateTime.Now;
while (iWave < ThWaves.Length)
{
iSlice = (int)(iSlice % NSlices) + 1;
// Load Slice
if (!LoadSlice(iSlice))
{
return(false);
}
// apply Phase Gratting
if (NAtoms > 0)
{
if ((PotType == MSProject.PotTypes.PG_DT_TV_periodic) ||
(PotType == MSProject.PotTypes.PG_DT_TV_cut) ||
(PotType == MSProject.PotTypes.PG_curve_TV_periodic) ||
(PotType == MSProject.PotTypes.PG_curve_TV_cut) ||
(PotType == MSProject.PotTypes.PG_curve_TV_pullZ))
{ // некорректно работает с gam!=90
MusliRandom vibr = new MusliRandom();
for (i = 0; i < NAtoms; i++)
{
x[i] *= a; y[i] *= b;
vibr.StDevX = vibr.StDevY = Math.Sqrt(DW[i] * 0.5) / (2.0 * Math.PI);
vibr.Vobble(ref x[i], ref y[i]);
if (PotType == MSProject.PotTypes.PG_curve_TV_pullZ)
{
z[i] += vibr.NextGauss();
}
if (x[i] < 0)
{
x[i] += a;
}
if (x[i] >= a)
{
x[i] -= a;
}
if (y[i] < 0)
{
y[i] += b;
}
if (y[i] >= b)
{
y[i] -= b;
}
}
}
fixed(double *_x = x, _y = y, _dw = DW, _ads = ads, _occ = occ)
{
fixed(int *_type_ = type_, _type = type)
{
switch (PotType)
{
case MSProject.PotTypes.PG_DT_DW_periodic:
PG_rs_DT_DW_periodic(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _dw, _ads, _occ, _type, data, &progress);
break;
case MSProject.PotTypes.PG_DT_DW_cut:
PG_rs_DT_DW_cutpot(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _dw, _ads, _occ, _type, data, &progress);
break;
case MSProject.PotTypes.PG_curve_DW_periodic:
PG_rs_curve_DW_periodic(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type_, CurveHolder, CurveLength, dela, data, &progress);
break;
case MSProject.PotTypes.PG_curve_DW_cut:
PG_rs_curve_DW_cutpot(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type_, CurveHolder, CurveLength, dela, data, &progress);
break;
case MSProject.PotTypes.PG_DT_TV_periodic:
PG_rs_DT_TV_periodic(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type, data, &progress);
break;
case MSProject.PotTypes.PG_DT_TV_cut:
PG_rs_DT_TV_cutpot(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type, data, &progress);
break;
case MSProject.PotTypes.PG_curve_TV_periodic:
PG_rs_curve_TV_periodic(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type_, CurveHolder, CurveLength, dela, data, &progress);
break;
case MSProject.PotTypes.PG_curve_TV_cut:
PG_rs_curve_TV_cutpot(a, b, gam, E, atrad, N, M, NAtoms, _x, _y, _ads, _occ, _type_, CurveHolder, CurveLength, dela, data, &progress);
break;
case MSProject.PotTypes.PG_curve_DW_pullZ:
PG_rs_pullZ();
break;
case MSProject.PotTypes.PG_curve_TV_pullZ:
PG_rs_pullZ();
break;
default:
Console.WriteLine("Phase Gratting " + PotType.ToString() + " is not supported in " + this.ToString());
break;
}
}
}
}
//Apply Propagator
SFT_direct.MakeSFT(data);
ApplyPropagator(a, b, gam, CurSliThickness, E, X_tilt_crystal, Y_tilt_crystal, N, M, data, &progress);
CurThickness += CurSliThickness;
if ((double)ThWaves[iWave] <= CurThickness)
{
if (IsSaveSTEM)
{
SaveSTEM(iWave);
}
if (IsSaveDiffractions)
{
Console.WriteLine("\rDiffraction at " + CurThickness.ToString("######0.00") + "A unloaded " + (SaveDiffraction(CurThickness) != null) + " ");
}
}
SFT_backward.MakeSFT(data);
period = DateTime.Now - start;
if (!IsSaveSTEM)
{
Console.Write("\rPropagated " + NAtoms + " atoms, at total " + CurThickness.ToString("######0.00") + "A at a speed of " + ((double)((CurThickness - StartThickness) * TimeSpan.TicksPerSecond / period.Ticks * 3600)).ToString("###0.0") + "A/h ");
}
if ((double)ThWaves[iWave] <= CurThickness)
{
iWave++;
if (IsSaveWaves)
{
Console.WriteLine("\rWave at " + CurThickness.ToString("######0.00") + "A unloaded " + ((LastSavedWave = SaveWav(CurThickness)) != null) + " ");
}
}
} // calculation cycle
return(true);
}
override public bool RunCalculation()
{
double * buf1, buf2;
double wr, wi;
double StartThickness = CurThickness;
DateTime start;
TimeSpan period;
int i, iSlice = 0, iWave = 0;
if ((ThWaves == null) || (ThWaves.Length == 0))
{
return(true);
}
if ((double)ThWaves[iWave] <= CurThickness)
{
bool result = ((LastSavedWave = SaveWav(CurThickness)) != null);
iWave++;
Console.WriteLine("\rWave at " + CurThickness.ToString("######0.00") + "A unloaded " + result + " ");
}
start = DateTime.Now;
while (iWave < ThWaves.Length)
{
iSlice = (int)(iSlice % NSlices);
//Apply PG
buf1 = data;
buf2 = SliList[iSlice];
for (i = 0; i < M * N * 2; i += 2)
{
wr = *buf1;
wi = *(buf1 + 1);
*buf1 = wr * *buf2 - wi * *(buf2 + 1);
*(buf1 + 1) = wr * *(buf2 + 1) + wi * *buf2;
buf1++; buf1++;
buf2++; buf2++;
}
//Apply Propagator
SFT_direct.MakeSFT(data);
buf1 = data;
buf2 = PropList[iSlice];
for (i = 0; i < M * N * 2; i += 2)
{
wr = *buf1;
wi = *(buf1 + 1);
*buf1 = wr * *buf2 - wi * *(buf2 + 1);
*(buf1 + 1) = wr * *(buf2 + 1) + wi * *buf2;
buf1++; buf1++;
buf2++; buf2++;
}
CurThickness += (double)ThSlices[iSlice];
if ((double)ThWaves[iWave] <= CurThickness)
{
if (IsSaveSTEM)
{
SaveSTEM(iWave);
}
if (IsSaveDiffractions)
{
Console.WriteLine("\rDiffraction at " + CurThickness.ToString("######0.00") + "A unloaded " + (SaveDiffraction(CurThickness) != null) + " ");
}
}
SFT_backward.MakeSFT(data);
period = DateTime.Now - start;
if (!IsSaveSTEM)
{
Console.Write("\rPropagated " + CurThickness.ToString("######0.00") + "A at a speed of " + ((double)((CurThickness - StartThickness) * TimeSpan.TicksPerSecond / period.Ticks * 3600)).ToString("###0.000") + "A/h ");
}
if ((double)ThWaves[iWave] <= CurThickness)
{
iWave++;
if (IsSaveWaves)
{
Console.WriteLine("\rWave at " + CurThickness.ToString("######0.00") + "A unloaded " + ((LastSavedWave = SaveWav(CurThickness)) != null) + " ");
}
}
iSlice++;
}
return(true);
}
