public static void SaveWisdom()
{
byte *wisd = fftw_export_wisdom_to_string();
uint i;
for (i = 0; (*(wisd + i)) != 0; i++)
{
;
}
try
{
FileRW fN;
if ((fN = FileRW.Open(wisdom_path, FileRW.Action.CreateAlways, FileRW.Access.Write)) != null)
{
fN.Write(wisd, i);
fN.Close();
}
fftw_free(wisd);
}
catch
{}
}
protected bool LoadSlice(int iSlice)
{
string lwd;
FileRW fN;
uint nr;
lwd = SliceFilename + iSlice.ToString("00000") + ".slice_coo";
if ((fN = FileRW.Open(lwd, FileRW.Action.Open, FileRW.Access.Read)) != null)
{
fixed(uint *nat = &NAtoms)
fixed(double *cuth = &CurSliThickness)
{
if (fN.Read((byte *)nat, sizeof(int)) != sizeof(int))
{
return(false);
}
if (fN.Read(cuth, 1) != sizeof(double))
{
return(false);
}
}
if (NAtoms > 0)
{
x = new double[(int)NAtoms];
y = new double[(int)NAtoms];
z = new double[(int)NAtoms];
DW = new double[(int)NAtoms];
ads = new double[(int)NAtoms];
occ = new double[(int)NAtoms];
type = new int[(int)NAtoms];
type_ = new int[(int)NAtoms];
nr = 0;
fixed(double *xx = x, yy = y, zz = z, DDW = DW, aads = ads, oocc = occ)
fixed(int *t = type, t_ = type_)
{
nr += fN.Read(xx, NAtoms);
nr += fN.Read(yy, NAtoms);
nr += fN.Read(zz, NAtoms); // z in Angstrems !!!!
nr += fN.Read(DDW, NAtoms);
nr += fN.Read(aads, NAtoms);
nr += fN.Read(oocc, NAtoms);
nr += fN.Read((byte *)t, sizeof(int) * NAtoms);
nr += fN.Read((byte *)t_, sizeof(int) * NAtoms);
}
if (nr != NAtoms * (6 * sizeof(double) + 2 * sizeof(int)))
{ // add code to find and display the reason
Console.WriteLine("Only " + nr + " bytes are read from" + lwd);
fN.Close();
return(false);
}
}
}
else
{
return(false);
}
fN.Close();
return(true);
}
override public void StartCalculations()
{
string ostr;
int iSTEMline, iSTEMpoint;
DateTime start;
TimeSpan period;
start = DateTime.Now;
Console.WriteLine("\n****************** MS with inline potentials started ********************");
if (!PrepareCurves())
{
Console.WriteLine("Can't create curves, exiting");
return;
}
// Создание планов FFT
Console.WriteLine("\nCreating FFT plans for " + N + "*" + M + " transformations");
SFT_backward.MakePlan(data, N, M, -1);
SFT_direct.MakePlan(data, N, M, 1);
Console.WriteLine("\nInitial wave is " + IniWaveType.ToString());
Console.WriteLine("Potential type is " + PotType.ToString());
Calc.a = a;
Calc.b = b;
Calc.gam = gam;
Calc.N = N;
Calc.M = M;
Calc.E = E;
Calc.data = data;
Calc.PotType = PotType;
Calc.atrad = atrad;
Calc.dela = dela;
Calc.CurveLength = CurveLength;
Calc.CurveHolder = (double *)PotCurve.BaseAddress;
Calc.NTypes = NTypes;
Calc.NSlices = NSlices;
Calc.IsSaveWaves = IsSaveWaves;
Calc.IsSaveDiffractions = IsSaveDiffractions;
Calc.IsSaveSTEM = (IniWaveType == MSProject.IniWaveTypes.STEMshift);
Calc.SFT_direct = SFT_direct;
Calc.SFT_backward = SFT_backward;
// int iE, iBT, iBS, iCA, iDf, iCs, iCT ; // moved to MyProject class definition
for (iE = 0; iE < Emat.Length; iE++)
{
Calc.E = E = Emat[iE];
for (iBT = 0; iBT < Math.Max(BeamTilt.Length, 1); iBT++)
{
X_beamtilt = Y_beamtilt = 0;
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
X_beamtilt = BeamTilt[iBT][0] / 1000.0;
Y_beamtilt = BeamTilt[iBT][1] / 1000.0;
}
catch
{
}
}
if (IniWaveType == MSProject.IniWaveTypes.PlaneWave)
{
try
{
X_beamtilt = BeamTilt[iBT][0];
Y_beamtilt = BeamTilt[iBT][1];
}
catch
{
}
}
for (iBS = 0; iBS < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(BeamShift.Length, 1):1); iBS++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.Precalculated) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
X_beamshift = BeamShift[iBS][0];
Y_beamshift = BeamShift[iBS][1];
}
catch
{
X_beamshift = Y_beamshift = 0.5;
}
}
for (iCA = 0; iCA < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(ConvAngles.Length, 1):1); iCA++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.Precalculated) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
ConvAngle = ConvAngles[iCA][0];
ConvAngleInner = ConvAngles[iCA][1];
}
catch
{
ConvAngle = 0.3;
ConvAngleInner = 0;
}
}
for (iCs = 0; iCs < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(Csmat.Length, 1):1); iCs++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.Precalculated) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
Cs = Csmat[iCs];
}
catch
{
Cs = 0;
}
}
for (iDf = 0; iDf < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(Dfmat.Length, 1):1); iDf++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.Precalculated) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
Df = Dfmat[iDf];
}
catch
{
Df = 0;
}
}
for (iCT = 0; iCT < Math.Max(CrystalTilt.Length, 1); iCT++)
{
try
{
X_tilt_crystal = Calc.X_tilt_crystal = CrystalTilt[iCT][0] / 1000.0;
Y_tilt_crystal = Calc.Y_tilt_crystal = CrystalTilt[iCT][1] / 1000.0;
}
catch
{
Calc.X_tilt_crystal = Calc.Y_tilt_crystal = 0.0;
}
for (TVi = 0; TVi < TVNumber; TVi++)
{
if ((IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
iSTEMline = (int)Math.Floor((double)iBS / STEM_N);
iSTEMpoint = iBS % STEM_N;
if ((iSTEMpoint == 0) && (iCA == 0) && (iCs == 0) && (iDf == 0) && (iCT == 0) && (TVi == 0))
{
ostr = "\nLine " + iSTEMline + " (" + STEM_M + ")\n#";
}
else
{
ostr = "#";
}
if ((TVNumber > 1) && (TVi == TVNumber - 1))
{
ostr += "!";
}
}
else
{
ostr = "\n*** " + (E / 1000.0).ToString("###0.0") + "kV";
ostr += ", CT(" + X_tilt_crystal.ToString("0.0###") + "," + Y_tilt_crystal.ToString("0.0###") + ")";
ostr += ", BT(" + X_beamtilt.ToString("0.0###") + "," + Y_beamtilt.ToString("0.0###") + ")";
ostr += "\n*** BS(" + X_beamshift.ToString("0.0###") + "," + Y_beamshift.ToString("0.0###") + ")";
ostr += ", CA(" + ConvAngle.ToString("0.0###") + "," + ConvAngleInner.ToString("0.0###") + ")";
ostr += ", Df" + Df.ToString("###0.0") + "A";
ostr += ", Cs" + (Cs / 1e7).ToString("###0.0") + "mm\n";
}
Console.Write(ostr);
// Создание начальной волны
if (!CreateInitialWave())
{
Console.WriteLine("Can't create initial wave, exiting");
return;
}
Calc.CurThickness = StartThickness; // in the case of precalculated wave - thickness of this wave
if (IsCalcAll)
{
ThWaves = new double[] { c + StartThickness - 0.00001 }
}
;
Calc.ThWaves = ThWaves;
// Начало мултислайса
Calc.RunCalculation();
} // different phonon configurations (TVNumber)
} // crystal tilt cycle
} // Df cycle
} // Cs cycle
} // Convergence angle cycle
} // beam shift cycle
} // beam tilt cycle
} // E cycle
if (this.IsContinue)
{
System.IO.File.Copy(Calc.LastSavedWave,
Path.Combine(WorkingDirectoryName, "last.wav"), true);
}
if (IniWaveType == IniWaveTypes.STEMshift)
{
FlushSTEMfile();
}
if (SliceTmpDirectory.Length > 0)
{
Directory.Delete(SliceTmpDirectory, true);
}
period = DateTime.Now - start;
Console.WriteLine("\n****** MS finished, total time " + period.ToString() + " ********************");
}
bool SaveSlices()
{
double[] x, y, z, DW, ads, occ;
double CurThickness = 0;
int[] type, type_;
int i, j, jj, js;
string lwd;
uint nas;
FileRW fN;
lwd = Path.Combine(WorkingDirectoryName, "Slice stack " + " (" + DateTime.Now.ToShortDateString() + " " + DateTime.Now.Hour + "_" + DateTime.Now.Minute + "_" + DateTime.Now.Second + ")");
if (!Directory.Exists(lwd))
{
try
{
Directory.CreateDirectory(lwd);
}
catch (Exception e)
{
Console.WriteLine("Can't create working directory:\n" + e.ToString());
return(false);
}
}
SliceTmpDirectory = lwd;
Calc.SliceFilename = Path.Combine(lwd, "Slice ");
bool repeat;
for (i = js = 0; i < NSlices; i++)
{
repeat = false;
memalo:
try
{
nas = (uint)NASlices[i];
x = new double[(int)nas];
y = new double[(int)nas];
z = new double[(int)nas];
DW = new double[(int)nas];
ads = new double[(int)nas];
occ = new double[(int)nas];
type = new int[(int)nas];
type_ = new int[(int)nas];
}
catch
{
if (repeat)
{
Console.WriteLine("Can't allocate memory for buffers");
return(false);
}
repeat = true;
GC.Collect();
goto memalo;
}
for (j = js, jj = 0; j < js + (int)nas; jj++, j++)
{
x[jj] = ((AtomRec)Atoms[j]).x;
y[jj] = ((AtomRec)Atoms[j]).y;
z[jj] = (((AtomRec)Atoms[j]).z * c - CurThickness);
DW[jj] = ((AtomRec)Atoms[j]).DW;
ads[jj] = ((AtomRec)Atoms[j]).ads;
occ[jj] = ((AtomRec)Atoms[j]).occ;
type[jj] = ((AtomRec)Atoms[j]).type;
type_[jj] = ((AtomRec)Atoms[j]).type_;
}
CurThickness += (double)ThSlices[i];
js += (int)nas;
lwd = Calc.SliceFilename + (i + 1).ToString("00000") + ".slice_coo";
if ((fN = FileRW.Open(lwd, FileRW.Action.CreateAlways, FileRW.Access.Write)) != null)
{
uint nw = 0;
bool sff;
double cth = (double)ThSlices[i];
unsafe
{
nw += fN.Write((byte *)&nas, sizeof(int));
nw += fN.Write(&cth, 1);
if (nas > 0)
{
fixed(double *xx = x, yy = y, zz = z, DDW = DW, aads = ads, oocc = occ)
fixed(int *t = type, t_ = type_)
{
nw += fN.Write(xx, nas);
nw += fN.Write(yy, nas);
nw += fN.Write(zz, nas);
nw += fN.Write(DDW, nas);
nw += fN.Write(aads, nas);
nw += fN.Write(oocc, nas);
nw += fN.Write((byte *)t, sizeof(int) * nas);
nw += fN.Write((byte *)t_, sizeof(int) * nas);
}
}
sff = (nw != nas * (6 * sizeof(double) + 2 * sizeof(int)) + sizeof(double) + sizeof(int));
}
fN.Close();
if (sff)
{ // add code to find and display the reason
Console.WriteLine("Only " + nw + " bytes are written to " + lwd);
fN.Close();
return(false);
}
}
else
{
return(false);
}
x = y = z = DW = ads = occ = null;
type = type_ = null;
Console.Write("\rSlice " + (i + 1) + " is written ");
}
Console.WriteLine("\r" + i + " slices are saved ");
GC.Collect();
return(true);
}
}
override public void StartCalculations()
{
DateTime start;
string ostr;
int iSTEMline, iSTEMpoint;
TimeSpan period;
start = DateTime.Now;
Console.WriteLine("\n****************** MS with reused potentials started ********************");
// Создание планов FFT
Console.WriteLine("\nCreating FFT plans for " + N + "*" + M + " transformations");
SFT_backward.MakePlan(data, N, M, -1);
SFT_direct.MakePlan(data, N, M, 1);
Calc.a = a;
Calc.b = b;
Calc.gam = gam;
Calc.N = N;
Calc.M = M;
Calc.E = E;
Calc.data = data;
Calc.NSlices = NSlices;
Calc.ThSlices = ThSlices;
Calc.IsSaveWaves = IsSaveWaves;
Calc.IsSaveDiffractions = IsSaveDiffractions;
Calc.IsSaveSTEM = (IniWaveType == MSProject.IniWaveTypes.STEMshift);
Calc.SFT_direct = SFT_direct;
Calc.SFT_backward = SFT_backward;
Console.WriteLine("\nInitial wave is " + IniWaveType.ToString());
// int iE, iBT, iBS, iCA, iDf, iCs, iCT ; // moved to MyProject class definition
for (iE = 0; iE < Emat.Length; iE++)
{
Calc.E = E = Emat[iE];
// Расчет и сохранение слоев
if (!GeneratePG())
{
Console.WriteLine("Can't create slices, exiting");
return;
}
for (iCT = 0; iCT < Math.Max(CrystalTilt.Length, 1); iCT++)
{
try
{
X_tilt_crystal = CrystalTilt[iCT][0] / 1000.0;
Y_tilt_crystal = CrystalTilt[iCT][1] / 1000.0;
}
catch
{
Y_tilt_crystal = 0.0;
}
// создание пропагаторов
GenerateProps();
Calc.SliList = SliList;
Calc.PropList = PropList;
for (iBT = 0; iBT < Math.Max(BeamTilt.Length, 1); iBT++)
{
X_beamtilt = Y_beamtilt = 0;
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
X_beamtilt = BeamTilt[iBT][0] / 1000.0;
Y_beamtilt = BeamTilt[iBT][1] / 1000.0;
}
catch
{
}
}
if (IniWaveType == MSProject.IniWaveTypes.PlaneWave)
{
try
{
X_beamtilt = BeamTilt[iBT][0];
Y_beamtilt = BeamTilt[iBT][1];
}
catch
{
}
}
for (iBS = 0; iBS < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(BeamShift.Length, 1):1); iBS++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
X_beamshift = BeamShift[iBS][0];
Y_beamshift = BeamShift[iBS][1];
}
catch
{
X_beamshift = Y_beamshift = 0.5;
}
}
for (iCA = 0; iCA < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(ConvAngles.Length, 1):1); iCA++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
ConvAngle = ConvAngles[iCA][0];
ConvAngleInner = ConvAngles[iCA][1];
}
catch
{
ConvAngle = 0.3;
ConvAngleInner = 0;
}
}
for (iCs = 0; iCs < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(Csmat.Length, 1):1); iCs++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
Cs = Csmat[iCs];
}
catch
{
Cs = 0;
}
}
for (iDf = 0; iDf < (((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))?Math.Max(Dfmat.Length, 1):1); iDf++)
{
if ((IniWaveType == MSProject.IniWaveTypes.Converged) || (IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
try
{
Df = Dfmat[iDf];
}
catch
{
Df = 0;
}
}
if ((IniWaveType == MSProject.IniWaveTypes.STEMshift))
{
iSTEMline = (int)Math.Floor((double)iBS / STEM_N);
iSTEMpoint = iBS % STEM_N;
if ((iSTEMpoint == 0) && (iCA == 0) && (iCs == 0) && (iDf == 0) && (iCT == 0))
{
ostr = "\nLine " + iSTEMline + " (" + STEM_M + ")\n#";
}
else
{
ostr = "#";
}
}
else
{
ostr = "\n*** " + (E / 1000.0).ToString("###0.0") + "kV";
ostr += ", CT(" + X_tilt_crystal.ToString("0.0###") + "," + Y_tilt_crystal.ToString("0.0###") + ")";
ostr += ", BT(" + X_beamtilt.ToString("0.0###") + "," + Y_beamtilt.ToString("0.0###") + ")";
ostr += "\n*** BS(" + X_beamshift.ToString("0.0###") + "," + Y_beamshift.ToString("0.0###") + ")";
ostr += ", CA(" + ConvAngle.ToString("0.0###") + "," + ConvAngleInner.ToString("0.0###") + ")";
ostr += ", Df" + Df.ToString("###0.0") + "A";
ostr += ", Cs" + (Cs / 1e7).ToString("###0.0") + "mm\n";
}
Console.Write(ostr);
// Создание начальной волны
if (!CreateInitialWave())
{
Console.WriteLine("Can't create initial wave, exiting");
return;
}
Calc.CurThickness = StartThickness;
if (IsCalcAll)
{
this.ThWaves = new double[] { c + StartThickness - 0.00001 }
}
;
Calc.ThWaves = ThWaves;
// Начало мултислайса
Calc.RunCalculation();
} // Df cycle
} // Cs cycle
} // Convergence angle cycle
} // beam shift cycle
} // beam tilt cycle
} // crystal tilt cycle
} // E cycle
if (IsContinue)
{
System.IO.File.Copy(Calc.LastSavedWave,
Path.Combine(this.WorkingDirectoryName, "last.wav"), true);
}
if (IniWaveType == IniWaveTypes.STEMshift)
{
FlushSTEMfile();
}
period = DateTime.Now - start;
Console.WriteLine("\n****** MS finished, total time " + period.ToString() + " ********************");
}
bool GeneratePG()
{
int i, j, k;
MemMan iM;
uint NMMs;
float progress;
int[] PropSliTable = new int[NSlices];
Props = new ArrayList();
SliList = new double *[NSlices];
PropList = new double *[NSlices];
for (i = 0; i < NSlices; i++)
{
for (j = 0; j < Props.Count; j++)
{
if (Math.Abs((double)Props[j] - (double)ThSlices[i]) < 0.000001)
{
break;
}
}
if (j == Props.Count)
{
j = Props.Add(ThSlices[i]);
}
PropSliTable[i] = j;
}
PropsP = new double *[Props.Count];
MMList = new ArrayList((int)(NSlices + Props.Count));
for (i = 0; i < NSlices + Props.Count; i++)
{
iM = new MemMan();
if (iM.Allocate(MemRequested()))
{
MMList.Add(iM);
}
else
{
break;
}
}
NMMs = (uint)MMList.Count;
if (NMMs < NSlices + Props.Count)
{
Console.WriteLine("Can't allocate all data in memory, only " + NMMs + " pages are available, " + (NSlices + Props.Count) + " requested,\nuse inline calculation");
return(false);
}
for (i = 0; i < NSlices; i++)
{
Console.WriteLine("Creating slice number " + i.ToString("0000") + " from " + (uint)NASlices[i] + " atoms using " + PotType.ToString());
//((MemMan)MMList[i]).Lock(0,MemRequested()) ;
SliList[i] = (double *)((MemMan)MMList[i]).BaseAddress;
if ((uint)NASlices[i] > 0)
{
ExtractSlice(i);
fixed(double *_x = x, _y = y, _dw = DW, _ads = ads, _occ = occ)
{
fixed(int *_type_ = type_, _type = type)
{
switch (PotType)
{
case PotTypes.rs_DT_DW_periodic:
Potential_rs_DT_DW_periodic(a, b, gam, atrad, N, M, (uint)NASlices[i], _x, _y, _dw, _ads, _occ, _type, SliList[i], &progress);
break;
case PotTypes.rs_DT_DW_cut:
Potential_rs_DT_DW_cutpot(a, b, gam, atrad, N, M, (uint)NASlices[i], _x, _y, _dw, _ads, _occ, _type, SliList[i], &progress);
break;
case PotTypes.rs_curve_DW_periodic:
Potential_rs_curve_DW_periodic(a, b, gam, atrad, N, M, (uint)NASlices[i], _x, _y, _ads, _occ, _type_, (double *)PotCurve.BaseAddress, CurveLength, dela, SliList[i], &progress);
break;
case PotTypes.rs_curve_DW_cut:
Potential_rs_curve_DW_cutpot(a, b, gam, atrad, N, M, (uint)NASlices[i], _x, _y, _ads, _occ, _type_, (double *)PotCurve.BaseAddress, CurveLength, dela, SliList[i], &progress);
break;
case PotTypes.rec_DT_DW:
Potential_rec_DT_DW(a, b, gam, Nmult, Mmult, N, M, (uint)NASlices[i], 0, M, _x, _y, _dw, _ads, _occ, _type, SliList[i], &progress);
SFT_backward.MakeSFT(SliList[i]);
break;
case PotTypes.rec_curve_DW:
Potential_rec_curve_DW(a, b, gam, Nmult, Mmult, N, M, (uint)NASlices[i], 0, M, _x, _y, _ads, _occ, _type_, (double *)PotCurve.BaseAddress, CurveLength, ds, SliList[i], &progress);
SFT_backward.MakeSFT(SliList[i]);
break;
default:
Console.WriteLine("Potential " + PotType.ToString() + " is not supported");
return(false);
}
}
}
}
if (IsSaveSlices)
{
SaveSlice(i);
}
}
if (IsPotRec)
{
a *= Nmult; b *= Mmult;
}
//Создание PG из слайсов
double lambda = 0.387818 / Math.Sqrt(E / 1000.0 * (1.0 + 0.978459e-3 * E / 1000)); // E in V
double K = lambda * Math.Sqrt(1.0 + Math.Pow((0.0242621 / lambda), 2));
if (IsPotRec)
{
K *= (N * M);
}
for (i = 0; i < NSlices; i++)
{
double *pbuf = SliList[i];
double aR, aI;
for (j = 0; j < M; j++)
{
for (k = 0; k < N; k++)
{
aR = K * *pbuf;
aI = Math.Exp(-*(pbuf + 1) * K);
*pbuf = Math.Cos(aR) * aI;
*(++pbuf) = -Math.Sin(aR) * aI;
pbuf++;
}
} // y-cycle
}
Atoms = null; // free a memory occupied by the model
GC.Collect();
for (i = 0; i < Props.Count; i++)
{
PropsP[i] = (double *)((MemMan)MMList[(int)(i + NSlices)]).BaseAddress;
}
for (i = 0; i < NSlices; i++)
{
PropList[i] = PropsP[PropSliTable[i]];
}
return(true);
}
bool GenerateProps()
{
int i;
float progress;
for (i = 0; i < Props.Count; i++)
{
Console.WriteLine("Creating propagator for " + ((double)Props[i]).ToString("##0.000000") + " A");
CreatePropagator(a, b, gam, (double)Props[i], E, X_tilt_crystal, Y_tilt_crystal, N, M, PropsP[i], &progress);
}
return(true);
}
void ExtractSlice(int i)
{
uint nas = (uint)NASlices[i];
x = new double[(int)nas];
y = new double[(int)nas];
DW = new double[(int)nas];
ads = new double[(int)nas];
occ = new double[(int)nas];
type = new int[(int)nas];
type_ = new int[(int)nas];
int j = 0;
foreach (AtomRec at in Atoms)
{
if (at.sn == i)
{
x[j] = at.x;
y[j] = at.y;
DW[j] = at.DW;
ads[j] = at.ads;
occ[j] = at.occ;
type[j] = at.type;
type_[j] = at.type_;
j++;
}
}
}
/// <summary>
/// Saves slices in real space
/// </summary>
/// <returns></returns>
bool SaveSlice(int iSlice) // save slices in real space
{
// a*Nmult, b*Mmult
FileRW fN;
string lwd, SavedFilename;
lwd = Path.Combine(WorkingDirectoryName, "Slice stack");
if (!Directory.Exists(lwd))
{
try
{
Directory.CreateDirectory(lwd);
}
catch (Exception e)
{
Console.WriteLine("Can't create working directory:\n" + e.ToString());
return(false);
}
}
SavedFilename = Path.Combine(lwd, "Slice_" + iSlice.ToString("0000") + ".slice");
if ((fN = FileRW.Open(SavedFilename, FileRW.Action.CreateAlways, FileRW.Access.Write)) != null)
{
byte[] sout = new byte[160];
string Sout;
uint nw;
nw = fN.Write(SliList[iSlice], N * M * (uint)2);
if (nw != N * M * (uint)2 * sizeof(double))
{ // add code to find and display the reason
Console.WriteLine("Only " + nw + " bytes out of " + N * M * (uint)2 * sizeof(double) + " are written to\n" + SavedFilename);
fN.Close();
SavedFilename = null;
return(false);
}
Sout = String.Format("___ {0,12:g10} {1,12:g10} {2,12:g10} {3,10:g5} {4,10:g5} {5,10:g8} {6,10:g} {7,00000} {8,00000} {9,10:g} {10,5:n0} ",
a * Nmult, b * Mmult, ThSlices[iSlice], Math.PI / 2.0, Math.PI / 2.0, gam, -1.0, N, M, iSlice, NSlices);
for (int i = 0; i < 160; i++)
{
sout[i] = (i < Sout.Length)?System.Convert.ToByte(Sout[i]):(byte)0;
}
fN.Write(sout, 160);
fN.Close();
return(true);
}
else
{
SavedFilename = null;
return(false);
}
}
}