public string getText(int timei = -1)
{
List <OutComp> outcomps;
string s = "";
if (timei >= 0)
{
outcomps = timeOutSet[timei].comps;
}
else
{
outcomps = outSet.comps;
}
if (outcomps.Count > 0)
{
OutComp prevComp = null;
float rs = 0;
ControlComp comp0 = new ControlComp(outcomps[0]);
s += "<b>Label\tK\tM\tCon\tPhase\tRet (max)\tRet (avg)\tWidth\tSigma\tHeight\tPurity\tRecovery\tResolution</b>\n";
s += string.Format("<b>\t\t{0}\t{1}\t\t{2}\t{2}\t{2}\t{2}\t{1}\t\t\t</b>\n",
comp0.MassUnits, comp0.ConcentrationUnits, comp0.Units, comp0.Units, comp0.Units);
foreach (OutComp comp in outcomps)
{
s += comp.label + "\t";
s += string.Format("{0}\t", comp.k);
s += string.Format("{0}\t", comp.m);
s += string.Format("{0:0.0#E+0}\t", comp.concentration);
s += string.Format("{0}\t", comp.phase);
s += string.Format("{0:0.0#}\t", comp.retention);
s += string.Format("{0:0.0#}\t", comp.average);
s += string.Format("{0:0.0#}\t", comp.width);
s += string.Format("{0:0.0#}\t", comp.sigma);
s += string.Format("{0:0.0#E+0}\t", comp.height);
s += string.Format("{0:0.0%}\t", comp.purity);
s += string.Format("{0:0.0%}\t", comp.recovery);
if (prevComp != null)
{
rs = Equations.calcRes(prevComp, comp);
if (rs != 0)
{
s += string.Format("{0:0.000#}", rs);
}
else
{
s += "-";
}
}
s += "\n";
prevComp = comp;
}
}
return(s);
}
public void updateControlComp()
{
float sel = comp1.k / comp2.k;
float rs = Equations.calcRes(comp1, comp2);
labelText.Text = String.Format("{0}, {1}", comp1.label, comp2.label);
kText.Text = String.Format("{0}, {1}", comp1.k, comp2.k);
selText.Text = String.Format("{0:0.000}", sel);
if (rs != 0)
{
rsText.Text = String.Format("{0:0.000}", rs);
}
else
{
rsText.Text = "-";
}
}
public VisOutSet updateVisOutVar(OutSet outSet, ViewParams viewParams)
{
VisOutSet visOutSet = new VisOutSet();
List <VisSerie> visSeries;
List <VisSerie> visRawSeries = null;
VisSerie visSerie;
List <VisPoint> visPoints;
OutCell[][] rawOutCells = outSet.rawOutCells;
OutCell[] compRawOutCells;
OutCell outCell;
OutComp outComp;
VisComp visComp;
VisAxes visAxes = new VisAxes();
VisAxis visAxis;
Axes axes = outSet.axes;
Axis xaxis = new Axis();
Axis yaxis = new Axis();
PhaseType phase = new PhaseType();
int nphases;
int ncomps;
int npoints;
int nseries;
int ncells;
bool previewMode = (viewParams.viewType == ViewType.Setup);
bool dispDualTime = (viewParams.phaseDisplay == PhaseDisplayType.UpperLowerTime);
bool dispDual = (viewParams.phaseDisplay == PhaseDisplayType.UpperLower || dispDualTime);
bool usePrefixes = (viewParams.exponentType == ExponentType.Prefixes);
bool scaleDrawReverse;
bool scaleSet;
bool sum;
float maxcon = 0;
float con = 0;
float rangey = 0;
float rangex = 0;
float range;
float rangey0;
float scaleu, scalel;
float miny, maxy;
float minvx = 0;
float maxvx = 0;
float minxlabel = 0;
float maxxlabel = 0;
float k;
float flow;
float pos;
float vceff;
RectangleF allrect = new RectangleF(0, 0, 1, 1);
RectangleF vrect = allrect;
RectangleF rawvrect = allrect;
float unitsize = 0.025f;
float vx, vy;
int s = 0;
int c;
string label = "";
MassUnitsType prefMassUnits = inParams.massUnits;
int prefMassUnitsi;
float multiplier = 1;
// general vars
if (dispDual && !previewMode)
{
nphases = 2;
}
else
{
nphases = 1;
}
ncomps = inParams.comps.Count;
nseries = outSet.outCells.Length;
if (ncomps == 0)
{
return(visOutSet);
}
// update outComps units
foreach (OutComp outComp0 in outSet.comps)
{
outComp0.units = inParams.viewUnits;
outComp0.volUnits = inParams.volUnits;
outComp0.timeUnits = inParams.timeUnits;
outComp0.massUnits = inParams.massUnits;
}
// convert out to units
outSet.unitsOutCells = new OutCell[outSet.outCells.Length][];
for (s = 0; s < nseries; s++)
{
c = s / nphases;
if (viewParams.phaseDisplay == PhaseDisplayType.Lower)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
if (nphases > 1)
{
phase = (PhaseType)((s % nphases) + 1);
}
ncells = outSet.outCells[s].Length;
outSet.unitsOutCells[s] = new OutCell[ncells];
for (int i = 0; i < ncells; i++)
{
pos = inParams.convertUnit(outSet.outCells[s][i].pos, inParams.natUnits, viewParams.viewUnits, phase);
con = outSet.outCells[s][i].con;
outSet.unitsOutCells[s][i] = new OutCell(pos, con);
}
}
// initialise vis series
visSeries = new List <VisSerie>(nseries);
if (viewParams.showProbUnits)
{
visRawSeries = new List <VisSerie>(nseries);
}
if (viewParams.showProbUnits)
{
if (dispDual)
{
rawvrect.Height = unitsize * 2;
}
else
{
rawvrect.Height = unitsize;
}
vrect.Y = rawvrect.Bottom;
vrect.Height = 1 - vrect.Y;
}
// Axes
axes = outSet.axes;
// Set maxcon / rangey
if (viewParams.yScale == YScaleType.Absolute)
{
// * not exactly correct; should use maxcon from first (time) step
maxcon = 0;
for (int i = 0; i < outSet.comps.Count; i++)
{
if (outSet.comps[i].m > maxcon)
{
maxcon = outSet.comps[i].m;
}
}
rangey = maxcon;
}
else if (viewParams.yScale == YScaleType.Normalised)
{
rangey = 0;
}
else // Auto or Log scale
{
maxcon = 0;
for (int i = 0; i < axes.maxcon.Count; i++)
{
if (axes.maxcon[i] > maxcon)
{
maxcon = axes.maxcon[i];
}
}
if (viewParams.yScale == YScaleType.Automatic)
{
rangey = maxcon;
}
else if (axes.logScale)
{
maxcon = (float)Math.Ceiling(Math.Log(maxcon)); // Nearest E power
rangey = 5;
// Scale: E^maxcon ... E^(maxcon-rangey)
}
}
// Column lines
if (viewParams.showProbUnits)
{
visAxis = new VisAxis();
visAxis.drawColor = Colors.LightGray;
visAxis.point1 = new VisPoint(vrect.Left, rawvrect.Top);
visAxis.point2 = new VisPoint(vrect.Left, rawvrect.Bottom);
visAxes.visAxes.Add(visAxis);
visAxis = new VisAxis();
visAxis.drawColor = Colors.LightGray;
visAxis.point1 = new VisPoint(vrect.Right, rawvrect.Top);
visAxis.point2 = new VisPoint(vrect.Right, rawvrect.Bottom);
visAxes.visAxes.Add(visAxis);
visAxis = new VisAxis();
visAxis.point1 = new VisPoint(vrect.Left, rawvrect.Top);
visAxis.point2 = new VisPoint(vrect.Right, rawvrect.Top);
visAxes.visAxes.Add(visAxis);
visAxis = new VisAxis();
visAxis.point1 = new VisPoint(vrect.Left, rawvrect.Bottom);
visAxis.point2 = new VisPoint(vrect.Right, rawvrect.Bottom);
visAxes.visAxes.Add(visAxis);
}
if (axes.showCol)
{
visAxis = new VisAxis();
visAxis.drawColor = Colors.LightGray;
vx = axes.colstart / axes.rangex * allrect.Width + allrect.Left;
visAxis.point1 = new VisPoint(vx, allrect.Top);
visAxis.point2 = new VisPoint(vx, allrect.Bottom);
visAxes.visAxes.Add(visAxis);
visAxis = new VisAxis();
visAxis.drawColor = Colors.LightGray;
vx = axes.colend / axes.rangex * allrect.Width + allrect.Left;
visAxis.point1 = new VisPoint(vx, allrect.Top);
visAxis.point2 = new VisPoint(vx, allrect.Bottom);
visAxes.visAxes.Add(visAxis);
}
if (axes.showDeadvolstart)
{
visAxis = new VisAxis();
vx = axes.deadvolstart / axes.rangex * vrect.Width + vrect.Left;
visAxis.point1 = new VisPoint(vx, vrect.Top);
visAxis.point2 = new VisPoint(vx, vrect.Bottom);
visAxes.visAxes.Add(visAxis);
}
if (axes.showDeadvolend)
{
visAxis = new VisAxis();
vx = axes.deadvolend / axes.rangex * vrect.Width + vrect.Left;
visAxis.point1 = new VisPoint(vx, vrect.Top);
visAxis.point2 = new VisPoint(vx, vrect.Bottom);
visAxes.visAxes.Add(visAxis);
}
if (axes.showDeadvolinsert)
{
visAxis = new VisAxis();
vx = axes.deadvolinjectstart / axes.rangex * vrect.Width + vrect.Left;
visAxis.point1 = new VisPoint(vx, vrect.Top);
visAxis.point2 = new VisPoint(vx, vrect.Bottom);
visAxes.visAxes.Add(visAxis);
visAxis = new VisAxis();
vx = axes.deadvolinjectend / axes.rangex * vrect.Width + vrect.Left;
visAxis.point1 = new VisPoint(vx, vrect.Top);
visAxis.point2 = new VisPoint(vx, vrect.Bottom);
visAxes.visAxes.Add(visAxis);
}
// X Axis
if (viewParams.syncScales && viewParams.viewUnits != QuantityType.ReS)
{
minxlabel = inParams.convertUnit(axes.scaleminulabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Upper);
maxxlabel = inParams.convertUnit(axes.scalemaxulabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Upper);
scaleu = Math.Abs(maxxlabel - minxlabel);
minxlabel = inParams.convertUnit(axes.scaleminllabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Lower);
maxxlabel = inParams.convertUnit(axes.scalemaxllabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Lower);
scalel = Math.Abs(maxxlabel - minxlabel);
if (scaleu != 0 && scalel != 0)
{
axes.sync(scaleu, scalel);
}
}
label = "";
for (int phasei = 0; phasei < 2; phasei++)
{
if (dispDual)
{
vy = vrect.Top + 0.5f * vrect.Height;
scaleDrawReverse = ((PhaseType)(phasei + 1) == PhaseType.Lower);
}
else
{
vy = vrect.Bottom;
scaleDrawReverse = false;
}
scaleSet = false;
if ((PhaseType)(phasei + 1) == PhaseType.Upper && (inParams.runMode != RunModeType.LowerPhase || (inParams.eeMode != EEModeType.None && inParams.isPosEEdir())) && viewParams.phaseDisplay != PhaseDisplayType.Lower)
{
// show Up axis
minvx = vrect.Left + axes.scaleminu / axes.rangexu * vrect.Width;
maxvx = vrect.Left + axes.scalemaxu / axes.rangexu * vrect.Width;
minxlabel = inParams.convertUnit(axes.scaleminulabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Upper);
maxxlabel = inParams.convertUnit(axes.scalemaxulabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Upper);
rangex = Math.Abs(axes.scalemaxu - axes.scaleminu);
scaleSet = true;
}
else if ((PhaseType)(phasei + 1) == PhaseType.Lower && (inParams.runMode != RunModeType.UpperPhase || (inParams.eeMode != EEModeType.None && !inParams.isPosEEdir())) && viewParams.phaseDisplay != PhaseDisplayType.Upper)
{
// show Lp axis
minvx = vrect.Left + axes.scaleminl / axes.rangexl * vrect.Width;
maxvx = vrect.Left + axes.scalemaxl / axes.rangexl * vrect.Width;
minxlabel = inParams.convertUnit(axes.scaleminllabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Lower);
maxxlabel = inParams.convertUnit(axes.scalemaxllabel, inParams.natUnits, viewParams.viewUnits, PhaseType.Lower);
rangex = Math.Abs(axes.scalemaxl - axes.scaleminl);
scaleSet = true;
}
if (scaleSet)
{
range = maxxlabel - minxlabel;
// if syncScales: use same divs/stepsize as other axis
if (phasei == 0 || !viewParams.syncScales || viewParams.phaseDisplay == PhaseDisplayType.Upper || viewParams.phaseDisplay == PhaseDisplayType.Lower)
{
xaxis.calcScale(range);
}
if (label == "")
{
// only do first label
label = inParams.getXaxisLegend();
}
else
{
label = "";
}
visAxes.addAxis(label,
minvx, vy, maxvx, vy,
false, true, true, !previewMode, !dispDual, scaleDrawReverse, false,
false, 1,
Colors.Black, 1,
minxlabel, maxxlabel, xaxis.nMajorDivs, xaxis.majorStepSize, xaxis.nMinorDivs, xaxis.minorStepSize);
if (viewParams.viewUnits == QuantityType.ReS)
{
// ReS (K-values) scale: overwrite labels
visAxis = visAxes.visAxes[visAxes.visAxes.Count - 1];
visAxis.clearLabels();
for (int i = 0; i <= 8; i++)
{
if (i > 4)
{
k = (float)4 / (8 - i);
}
else
{
k = (float)i / 4;
}
flow = Equations.calcFlow(inParams.kDefinition, inParams.fu, -inParams.fl, k);
if (flow < 0 && inParams.runMode == RunModeType.DualMode)
{
vceff = inParams.injectPos * inParams.vc;
}
else
{
vceff = (1 - inParams.injectPos) * inParams.vc;
}
if (flow != 0)
{
if (float.IsInfinity(k))
{
pos = Equations.calcInfPos(inParams.kDefinition, vceff, inParams.lf, inParams.uf, inParams.fu, inParams.fl);
}
else
{
pos = Equations.calcPos(inParams.kDefinition, vceff, inParams.lf, inParams.uf, flow, k);
}
if ((PhaseType)(phasei + 1) == PhaseType.Lower)
{
pos = -pos;
}
pos = inParams.convertUnit(pos, QuantityType.Time, inParams.natUnits, (PhaseType)(phasei + 1));
if (pos > 0 && !float.IsInfinity(pos))
{
vx = minvx + pos / rangex * (maxvx - minvx);
visAxis.addLabel(Util.toString(k, 2), vx, vy);
}
}
}
}
}
}
// Y Axis
range = rangey;
if (!axes.logScale)
{
// normal scale
yaxis.calcScale(range);
rangey = yaxis.scale;
miny = 0;
maxy = rangey;
}
else
{
// log scale
yaxis.majorStepSize = 1;
yaxis.nMajorDivs = (int)rangey;
yaxis.minorStepSize = 0;
yaxis.nMinorDivs = 0;
miny = maxcon - rangey;
maxy = maxcon;
}
if (usePrefixes)
{
prefMassUnitsi = (int)inParams.massUnits;
rangey0 = rangey;
while (rangey0 >= 1000 && prefMassUnitsi < Enum.GetValues(typeof(MassUnitsType)).Length)
{
rangey0 /= 1000;
multiplier /= 1000;
prefMassUnitsi++;
}
while (rangey0 < 1 && prefMassUnitsi > 0)
{
rangey0 *= 1000;
multiplier *= 1000;
prefMassUnitsi--;
}
prefMassUnits = (MassUnitsType)prefMassUnitsi;
label = inParams.getYaxisLegend(prefMassUnits);
}
else
{
label = inParams.getYaxisLegend(null);
}
if (dispDual)
{
vy = vrect.Top + 0.5f * vrect.Height;
// positive y scale
visAxes.addAxis("Upper Phase " + label,
vrect.Left, vy, vrect.Left, vrect.Top,
!previewMode, true, true, !previewMode, !axes.logScale, false, axes.logScale,
!usePrefixes, multiplier,
Colors.Black, 1,
miny, maxy, yaxis.nMajorDivs, yaxis.majorStepSize, yaxis.nMinorDivs, yaxis.minorStepSize);
// negative y scale
if (!axes.logScale)
{
yaxis.inverse();
miny = -miny;
maxy = -maxy;
}
visAxes.addAxis("Lower Phase " + label,
vrect.Left, vy, vrect.Left, vrect.Bottom,
!previewMode, true, true, !previewMode, false, false, axes.logScale,
!usePrefixes, multiplier,
Colors.Black, 1,
miny, maxy, yaxis.nMajorDivs, yaxis.majorStepSize, yaxis.nMinorDivs, yaxis.minorStepSize);
}
else
{
visAxes.addAxis(label,
vrect.Left, vrect.Bottom, vrect.Left, vrect.Top,
!previewMode, true, true, !previewMode, true, false, axes.logScale,
!usePrefixes, multiplier,
Colors.Black, 1,
miny, maxy, yaxis.nMajorDivs, yaxis.majorStepSize, yaxis.nMinorDivs, yaxis.minorStepSize);
}
// Raw Series (units)
if (viewParams.showProbUnits)
{
for (s = 0; s < rawOutCells.Length; s++)
{
compRawOutCells = rawOutCells[s];
npoints = compRawOutCells.Length;
c = s / nphases;
visSerie = new VisSerie();
visSerie.type = VisSerieType.Units;
visSerie.visRect = new Rect(rawvrect.X, rawvrect.Y, rawvrect.Width, rawvrect.Height);
visSerie.compi = c;
visSerie.drawSize = unitsize;
visSerie.drawWeight = outSet.comps[c].m;
visPoints = new List <VisPoint>();
if (viewParams.phaseDisplay == PhaseDisplayType.Lower)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
if (nphases > 1)
{
phase = (PhaseType)((s % nphases) + 1);
}
if (phase == PhaseType.Upper)
{
rangex = axes.rangexu;
}
else
{
rangex = axes.rangexl;
}
if (c < ncomps)
{
visSerie.drawColor = Util.colorRange(c, ncomps);
}
else
{
visSerie.drawColor = Colors.Gray;
}
for (int i = 0; i < npoints; i++)
{
outCell = compRawOutCells[i];
vx = rawvrect.Left + outCell.pos / rangex * rawvrect.Width;
if (s % nphases == 0)
{
vy = rawvrect.Top;
}
else
{
vy = rawvrect.Top + 0.5f * rawvrect.Height;
}
visPoints.Add(new VisPoint(vx, vy));
}
visSerie.visPoints = visPoints.ToArray();
visRawSeries.Add(visSerie);
}
visOutSet.visRawSeries = visRawSeries.ToArray();
if (dispDual)
{
visAxis = new VisAxis();
visAxis.point1 = new VisPoint(rawvrect.Left, 0.5f * rawvrect.Height);
visAxis.point2 = new VisPoint(rawvrect.Right, 0.5f * rawvrect.Height);
visAxes.visAxes.Add(visAxis);
}
}
visOutSet.visAxes = visAxes;
// Series
if (viewParams.yScale == YScaleType.Automatic)
{
maxcon = rangey;
}
for (s = 0; s < nseries; s++)
{
npoints = outSet.outCells[s].Length;
c = s / nphases;
visSerie = new VisSerie();
visSerie.type = VisSerieType.Graph;
visSerie.visRect = new Rect(vrect.X, vrect.Y, vrect.Width, vrect.Height);
visSerie.compi = c;
visPoints = new List <VisPoint>();
if (nphases > 1)
{
phase = (PhaseType)((s % nphases) + 1);
}
else if (viewParams.phaseDisplay == PhaseDisplayType.Lower)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
if (phase == PhaseType.Upper)
{
rangex = axes.rangexu;
}
else
{
rangex = axes.rangexl;
}
if (c < ncomps)
{
visSerie.drawWeight = outSet.comps[c].m;
visSerie.multiColor = false;
visSerie.drawColor = Util.colorRange(c, ncomps);
sum = false;
}
else
{
visSerie.multiColor = true;
visSerie.drawColor = Colors.Gray;
sum = true;
}
if (viewParams.peaksDisplay != PeaksDisplayType.Sum || sum)
{
// Sum graph: multi color
if (viewParams.yScale == YScaleType.Normalised)
{
maxcon = axes.maxcon[c];
}
for (int i = 0; i < npoints; i++)
{
outCell = outSet.outCells[s][i];
vx = vrect.Left + outCell.pos / rangex * vrect.Width;
if (viewParams.yScale == YScaleType.Logarithmic)
{
if (outCell.con != 0 && maxcon != 0)
{
con = (float)(1 + (Math.Log(Math.Abs(outCell.con)) - maxcon) / rangey);
if (con < 0)
{
con = 0;
}
if (outCell.con < 0)
{
con = -con;
}
}
else
{
con = 0;
}
}
else
{
if (maxcon != 0)
{
con = outCell.con / maxcon;
}
}
if (dispDual)
{
vy = vrect.Top + (1 - con) / 2 * vrect.Height;
}
else
{
vy = vrect.Bottom - con * vrect.Height;
}
if (c < ncomps)
{
visPoints.Add(new VisPoint(vx, vy));
}
else
{
visPoints.Add(new VisPoint(vx, vy, outCell.color));
}
}
visSerie.visPoints = visPoints.ToArray();
visSeries.Add(visSerie);
}
}
visOutSet.visSeries = visSeries.ToArray();
// Peaks
for (int i = 0; i < outSet.comps.Count; i++)
{
outComp = outSet.comps[i];
if (outComp.phase == PhaseType.Upper)
{
vx = vrect.Left + outComp.drawPosition / axes.rangexu * vrect.Width;
}
else if (outComp.phase == PhaseType.Lower)
{
vx = vrect.Left + outComp.drawPosition / axes.rangexl * vrect.Width;
}
else
{
vx = vrect.Left + outComp.drawPosition / axes.rangex * vrect.Width;
}
if (dispDual && outComp.phase == PhaseType.Lower)
{
vy = vrect.Bottom;
}
else
{
vy = vrect.Top;
}
visComp = new VisComp(new VisPoint(vx, vy, Util.colorRange(i, ncomps, 0.5f)), outComp.label, Util.colorRange(i, ncomps, 2));
visOutSet.comps.Add(visComp);
}
visOutSet.posUnits = inParams.getXaxisUnits();
visOutSet.useMultiplier = usePrefixes;
if (usePrefixes)
{
visOutSet.conMultiplier = multiplier;
visOutSet.conUnits = inParams.getYaxisUnits(prefMassUnits);
}
else
{
visOutSet.conMultiplier = 1;
visOutSet.conUnits = inParams.getYaxisUnits(null);
}
visOutSet.timeUnits = inParams.timeUnits.ToString();
return(visOutSet);
}
private void transfer()
{
TransCon newcompconu;
TransCon newcompconl;
TransCon compconu;
TransCon compconl;
Comp comp;
float cu, cl, cu0, cl0;
float k;
float dc, dcu, dcl;
float tmu = inParams.Tmu * 60; // assume [min] => [s]
float tml = inParams.Tml * 60; // assume [min] => [s]
float tmnorm = inParams.Tmnorm * 60; // assume [min] => [s]
float tm;
bool inverseu, inversel;
int offsetu, offsetl;
int nsteps;
int i, i0, j;
float ka = inParams.ka;
bool intPhaseSwitch = false;
int deadvolstartsteps = (int)Math.Round(inParams.getVdeadStart());
int deadvolendsteps = (int)Math.Round(inParams.getVdeadEnd());
int deadvolinsertstartsteps = (int)Math.Round(inParams.getVdeadInjectStart());
int deadvolinsertendsteps = (int)Math.Round(inParams.getVdeadInjectEnd());
if (inParams.runMode == RunModeType.CoCurrent)
{
inverseu = false;
inversel = false;
offsetu = 0;
offsetl = 0;
}
else
{
inverseu = false;
inversel = true;
offsetu = 0;
offsetl = inParams.column2;
}
for (int compi = 0; compi < inParams.comps.Count; compi++)
{
compconu = conu[compi];
compconl = conl[compi];
comp = inParams.comps[compi];
if (fullmasstransfer)
{
nsteps = compconu.Count + compconl.Count - inParams.column2;
if (inParams.runMode != RunModeType.CoCurrent)
{
offsetu = compconl.Count - inParams.column2;
offsetl = compconl.Count;
}
}
else
{
nsteps = inParams.column2;
}
// buffer for modified values
newcompconu = new TransCon(compconu);
newcompconl = new TransCon(compconl);
k = comp.k;
// phase movement (on buffered values)
// mobile upper phase movement
if (curPhase == PhaseType.Upper || curPhase == PhaseType.Both)
{
for (i = nsteps - 1; i >= 0; i--)
{
if (inParams.runMode == RunModeType.CoCurrent && i > inParams.column2)
{
tm = tmnorm;
}
else
{
tm = tmu;
}
cu = compconu.getNorm(i, offsetu, inverseu);
cu0 = compconu.getNorm(i - 1, offsetu, inverseu);
dcu = -tmnorm / tm * (cu - cu0) / dx;
if (dcu != 0)
{
cu = newcompconu.getNorm(i, offsetu, inverseu);
newcompconu.setNorm(i, offsetu, inverseu, cu + dcu * dt);
}
}
}
// mobile lower phase movement
if (curPhase == PhaseType.Lower || curPhase == PhaseType.Both)
{
for (j = 0; j < nsteps; j++)
{
if (inParams.runMode == RunModeType.CoCurrent)
{
i = nsteps - 1 - j;
// normal order: current OutCell - previous OutCell
i0 = i - 1;
}
else
{
i = j;
// inverse order: current OutCell - next OutCell
i0 = i + 1;
}
if (inParams.runMode == RunModeType.CoCurrent && i > inParams.column2)
{
tm = tmnorm;
}
else
{
tm = tml;
}
cl = compconl.getNorm(i, offsetl, inversel);
cl0 = compconl.getNorm(i0, offsetl, inversel);
dcl = -tmnorm / tm * (cl - cl0) / dx;
if (dcl != 0)
{
cl = newcompconl.getNorm(i, offsetl, inversel);
newcompconl.setNorm(i, offsetl, inversel, cl + dcl * dt);
}
}
}
// copy back buffer: overwrite original values
conu[compi] = newcompconu;
conl[compi] = newcompconl;
compconu = conu[compi];
compconl = conl[compi];
// do transfer between phases, over moved phases (on original values)
// transfer between phases
if (inParams.runMode != RunModeType.CoCurrent)
{
offsetu = 0;
offsetl = inParams.column2;
}
for (i = 0; i < inParams.column2; i++)
{
// don't redistribute in dead volumes
if (i >= deadvolstartsteps && i < deadvolendsteps && (i < deadvolinsertstartsteps || i >= deadvolinsertendsteps))
{
// active cells
cu = compconu.getNorm(i, offsetu, inverseu);
cl = compconl.getNorm(i, offsetl, inversel);
dc = Equations.calcDc(inParams.kDefinition, cu, cl, k);
dcu = tmnorm * ka / inParams.uf * dc;
dcl = -tmnorm * ka / inParams.lf * dc;
if (dcu != 0)
{
compconu.setNorm(i, offsetu, inverseu, cu + dcu * dt);
}
if (dcl != 0)
{
compconl.setNorm(i, offsetl, inversel, cl + dcl * dt);
}
}
}
}
if (curPhase == PhaseType.Upper || curPhase == PhaseType.Both || (inParams.runMode == RunModeType.Intermittent && inParams.viewUnits == QuantityType.Time))
{
if (inParams.runMode == RunModeType.CoCurrent)
{
tm = tmnorm;
}
else
{
tm = tmu;
}
fdtxu += dtx * tmnorm / tm;
while (fdtxu > 1)
{
for (int compi = 0; compi < inParams.comps.Count; compi++)
{
compconu = conu[compi];
if (curPhase == PhaseType.Upper || curPhase == PhaseType.Both)
{
if (fullmasstransfer)
{
compconu.Add(0);
}
else
{
compconu.insertAfterCol(compconu.getLastCol());
}
}
else
{
compconu.insertAfterCol(0);
}
}
fdtxu -= 1;
}
}
if (curPhase == PhaseType.Lower || curPhase == PhaseType.Both || (inParams.runMode == RunModeType.Intermittent && inParams.viewUnits == QuantityType.Time))
{
if (inParams.runMode == RunModeType.CoCurrent)
{
tm = tmnorm;
}
else
{
tm = tml;
}
fdtxl += dtx * tmnorm / tm;
while (fdtxl > 1)
{
for (int compi = 0; compi < inParams.comps.Count; compi++)
{
compconl = conl[compi];
if (curPhase == PhaseType.Lower || curPhase == PhaseType.Both)
{
if (fullmasstransfer)
{
compconl.Add(0);
}
else
{
compconl.insertAfterCol(compconl.getLastCol());
}
}
else
{
compconl.insertAfterCol(0);
}
}
fdtxl -= 1;
}
}
if (inParams.runMode == RunModeType.Intermittent)
{
if (inParams.intMode != IntModeType.Component)
{
if (curPhase == PhaseType.Upper)
{
intamountu -= dtreal;
if (intamountu <= 0)
{
intPhaseSwitch = true;
}
}
if (curPhase == PhaseType.Lower)
{
intamountl -= dtreal;
if (intamountl <= 0)
{
intPhaseSwitch = true;
}
}
}
if (intPhaseSwitch && intit / 2 < inParams.intMaxIt)
{
if (curPhase == PhaseType.Upper)
{
curPhase = PhaseType.Lower;
}
else
{
curPhase = PhaseType.Upper;
}
intit++;
newIntAmount();
}
}
runcols += (1.0f / timesteps);
}
private void inject()
{
Comp comp;
float feedtime = 0;
float compm;
float fu;
float fl;
int insposu;
int insposl;
float tmnorm = inParams.Tmnorm;
bool first = (it == 0);
insposu = (int)inParams.getInjectPosNorm();
if (inParams.runMode == RunModeType.CoCurrent)
{
insposl = insposu;
}
else
{
insposl = inParams.column2 - 1 - insposu;
}
if (inParams.injectMode == InjectModeType.Instant)
{
if (!first)
{
return;
}
}
else
{
feedtime = inParams.convertUnit(inParams.injectFeed, inParams.injectFeedUnits, QuantityType.Time, inParams.injectPhase);
}
for (int compi = 0; compi < inParams.comps.Count; compi++)
{
comp = inParams.comps[compi];
if (inParams.injectMode == InjectModeType.Instant)
{
compm = comp.m;
}
else if (inParams.injectMode == InjectModeType.Continuous)
{
compm = comp.concentration;
}
else
{
compm = comp.m / feedtime * dtreal;
if (compm > compTotMass[compi])
{
compm = compTotMass[compi];
}
}
if (compTotMass[compi] > 0 || inParams.injectMode == InjectModeType.Continuous)
{
if (inParams.injectPhase == PhaseType.Upper)
{
conu[compi][insposu] += compm;
}
else if (inParams.injectPhase == PhaseType.Lower)
{
conl[compi][insposl] += compm;
}
else
{
// make sure to have 'perfect' distribution if sample is inserted in both phases
fu = Equations.calcTransferU(inParams.kDefinition, comp.k * inParams.px);
fl = Equations.calcTransferL(inParams.kDefinition, comp.k * inParams.px);
conu[compi][insposu] += fu * compm;
conl[compi][insposl] += fl * compm;
}
compTotMass[compi] -= compm;
}
}
}
private List <OutComp> storePeaks(List <TransCon> conu0, List <TransCon> conl0, int offsetu0, int offsetl0, bool[] inversePhase, Axes axes, ViewParams viewparams, bool showCol)
{
List <OutComp> outComps = new List <OutComp>();
OutComp outComp;
TransCon compconu;
TransCon compconl;
int ncomps = inParams.comps.Count;
float cu, cl;
float con, maxcon;
float pos, normpos, realpos;
float width, hwidth, swidth;
float sumavg, avg;
float normavg, realavg;
float totm, totmup, totmlp;
bool up;
int nsteps;
int offsetu = 0;
int offsetl = 0;
bool inverseu, inversel;
float contarget, conother, conall;
float purity;
float recovery;
if (inParams.runMode == RunModeType.CoCurrent)
{
inverseu = false;
inversel = false;
offsetu = 0;
offsetl = 0;
}
else
{
inverseu = false;
inversel = true;
}
for (int compi = 0; compi < ncomps; compi++)
{
compconu = conu0[compi];
compconl = conl0[compi];
nsteps = compconu.Count + compconl.Count - inParams.column2;
if (inParams.runMode != RunModeType.CoCurrent)
{
offsetu = compconl.Count - inParams.column2;
offsetl = compconl.Count;
}
pos = 0;
maxcon = 0;
normpos = 0;
up = false;
for (int i = 0; i < nsteps; i++)
{
cu = compconu.getNormCon(i, offsetu, inverseu);
cl = compconl.getNormCon(i, offsetl, inversel);
con = cu + cl;
if (con > maxcon)
{
maxcon = con;
normpos = i;
up = (cu > cl);
}
}
hwidth = calcHeightWidth(compconu, compconl, offsetu, offsetl, inverseu, inversel, nsteps, normpos, maxcon);
swidth = calcSlopeWidth(compconu, compconl, offsetu, offsetl, inverseu, inversel, nsteps, normpos);
width = Equations.calcBestWidth(hwidth, swidth);
// totm + avg
totm = 0;
totmup = 0;
totmlp = 0;
sumavg = 0;
for (int i = 0; i < nsteps; i++)
{
cu = compconu.getNorm(i, offsetu, inverseu);
cl = compconl.getNorm(i, offsetl, inversel);
//if (inParams->runMode == RunMode::Co && i >= inParams->column2) {
// correct cu, cl ?
//}
con = cu + cl;
sumavg += (i * con);
totm += con;
totmup += cu;
totmlp += cl;
}
normavg = sumavg / totm;
// purity
contarget = 0;
conall = 0;
for (int i = 0; i < nsteps; i++)
{
cu = compconu.getNorm(i, offsetu, inverseu);
cl = compconl.getNorm(i, offsetl, inversel);
con = cu + cl;
if (con > mincon)
{
// target component present
contarget += con;
for (int c = 0; c < ncomps; c++)
{
cu = conu0[c].getNorm(i, offsetu, inverseu);
cl = conl0[c].getNorm(i, offsetl, inversel);
con = cu + cl;
conall += con;
}
}
}
purity = contarget / conall;
// recovery
contarget = 0;
for (int i = 0; i < nsteps; i++)
{
conother = 0;
for (int c = 0; c < ncomps; c++)
{
if (c != compi)
{
cu = conu0[c].getNorm(i, offsetu, inverseu);
cl = conl0[c].getNorm(i, offsetl, inversel);
con = cu + cl;
conother += con;
}
}
if (conother < mincon)
{
cu = compconu.getNorm(i, offsetu, inverseu);
cl = compconl.getNorm(i, offsetl, inversel);
con = cu + cl;
contarget += con;
}
}
recovery = contarget;
outComp = new OutComp(inParams.comps[compi]);
outComp.height = maxcon;
outComp.totm = totm;
outComp.totmup = totmup;
outComp.totmlp = totmlp;
outComp.purity = purity;
outComp.recovery = recovery;
if (up)
{
outComp.phase = PhaseType.Upper;
// convert norm back to model
pos = compconu.convNormToModel((int)normpos, offsetu, inverseu);
avg = compconu.convNormToModel((int)normavg, offsetu, inverseu);
// convert normal position back into screen position (using out/draw params):
outComp.drawPosition = compconu.convModelToNorm((int)pos, offsetu0, inversePhase[0]);
// convert position to retention
realpos = compconu.Count - pos;
realavg = compconu.Count - avg;
}
else
{
outComp.phase = PhaseType.Lower;
// convert norm back to model
pos = compconl.convNormToModel((int)normpos, offsetl, inversel);
avg = compconl.convNormToModel((int)normavg, offsetl, inversel);
// convert normal position back into screen position (using out/draw params):
outComp.drawPosition = compconl.convModelToNorm((int)pos, offsetl0, inversePhase[1]);
// convert position to retention
realpos = compconl.Count - pos;
realavg = compconl.Count - avg;
}
outComp.outCol = (pos > inParams.column2);
outComp.eluted = outComp.outCol;
if (!outComp.eluted)
{
// if not eluted; redo position calc depending on point of insertion
outComp.phase = PhaseType.None;
// if (inParams->runMode != RunMode::Lp) {
pos = compconu.convNormToModel((int)normpos, offsetu, inverseu);
avg = compconu.convNormToModel((int)normavg, offsetu, inverseu);
// } else {
// pos = compconl.convNormToModel((int)normpos,offsetl,inversel);
// avg = compconl.convNormToModel((int)normavg,offsetl,inversel);
// }
}
if (outComp.eluted)
{
outComp.retention = inParams.convertUnit(realpos, inParams.natUnits, viewparams.viewUnits, outComp.phase);
outComp.average = inParams.convertUnit(realavg, inParams.natUnits, viewparams.viewUnits, outComp.phase);
outComp.width = inParams.convertUnit(width, inParams.natUnits, viewparams.viewUnits, outComp.phase);
outComp.hwidth = inParams.convertUnit(hwidth, inParams.natUnits, viewparams.viewUnits, outComp.phase);
outComp.swidth = inParams.convertUnit(swidth, inParams.natUnits, viewparams.viewUnits, outComp.phase);
}
else
{
// if not outcol: overwrite with column value
outComp.retention = inParams.convertColUnit(pos, inParams.natUnits, viewparams.viewUnits);
outComp.average = inParams.convertColUnit(avg, inParams.natUnits, viewparams.viewUnits);
outComp.width = inParams.convertColUnit(width, inParams.natUnits, viewparams.viewUnits);
outComp.hwidth = inParams.convertColUnit(hwidth, inParams.natUnits, viewparams.viewUnits);
outComp.swidth = inParams.convertColUnit(swidth, inParams.natUnits, viewparams.viewUnits);
outComp.phase = PhaseType.None;
}
outComp.sigma = outComp.width / 4;
outComps.Add(outComp);
}
return(outComps);
}
public float convertColUnit(float val0, QuantityType srcUnits, QuantityType dstUnits)
{
float val = val0;
float tm = 0;
float flow = 0;
if (dstUnits == srcUnits)
{
return(val);
}
flow = fu + fl;
tm = vc / flow;
if (model == ModelType.Transport)
{
if (srcUnits == QuantityType.Steps && dstUnits == QuantityType.Volume)
{
val *= (vc / column);
return(val);
}
else if (srcUnits == QuantityType.Volume && dstUnits == QuantityType.Steps)
{
val *= (column / vc);
return(val);
}
// x -> time
switch (srcUnits)
{
case QuantityType.Steps:
val *= (tm / column);
break;
case QuantityType.Volume:
val /= flow;
break;
}
// time -> y
switch (dstUnits)
{
case QuantityType.Steps:
val /= (tm / column);
break;
case QuantityType.Volume:
val *= flow;
break;
case QuantityType.Column:
val /= tm;
break;
case QuantityType.ReS:
val = Equations.calcK(kDefinition, vu, vl, fu, fl, val * flow);
break;
}
}
else
{
// x -> vol
switch (srcUnits)
{
case QuantityType.Steps:
val *= (vc / column);
break;
case QuantityType.Time:
val *= flow;
break;
}
// vol -> y
switch (dstUnits)
{
case QuantityType.Steps:
val /= (vc / column);
break;
case QuantityType.Time:
val /= flow;
break;
case QuantityType.Column:
val /= vc;
break;
case QuantityType.ReS:
val = Equations.calcK(kDefinition, vu, vl, fu, fl, val);
break;
}
}
return(val);
}
public float convertUnit(float val0, QuantityType srcUnits, QuantityType dstUnits, PhaseType phase)
{
float val = val0;
float vm0 = 0;
float vm = 0;
float tm = 0;
float flow = 0;
if (dstUnits == srcUnits)
{
return(val);
}
if (phase == PhaseType.Upper || phase == PhaseType.Both || runMode == RunModeType.CoCurrent)
{
vm0 += vu;
vm += vu * fnormu;
flow += fu;
if (fu != 0)
{
tm += vu / fu;
}
}
if (phase == PhaseType.Lower || phase == PhaseType.Both || runMode == RunModeType.CoCurrent)
{
vm0 += vl;
vm += vl * fnorml;
flow += fl;
if (fl != 0)
{
tm += vl / fl;
}
}
if (model == ModelType.Transport)
{
if (runMode == RunModeType.CoCurrent)
{
tm = Tmnorm;
}
// x -> time
switch (srcUnits)
{
case QuantityType.Steps:
val *= (tm / column);
break;
case QuantityType.Volume:
val /= flow;
break;
}
tm = Tmnorm;
// time -> y
switch (dstUnits)
{
case QuantityType.Steps:
val /= (tm / column);
break;
case QuantityType.Volume:
val *= flow;
break;
case QuantityType.Column:
val /= tm;
break;
case QuantityType.ReS:
val = Equations.calcK(kDefinition, vu, vl, fu, fl, val * flow);
break;
}
}
else
{
// x -> vol
switch (srcUnits)
{
case QuantityType.Steps:
val *= (vm / column);
break;
case QuantityType.Time:
val *= flow;
break;
}
// vol -> y
switch (dstUnits)
{
case QuantityType.Steps:
val /= (vm / column);
break;
case QuantityType.Time:
val /= flow;
break;
case QuantityType.Column:
val /= vm0;
break;
case QuantityType.ReS:
val = Equations.calcK(kDefinition, vu, vl, fu, fl, val);
break;
}
}
return(val);
}
public OutComp calcNewPos(Comp comp, float fu, float fl, float vc, float pos0, QuantityType natUnits, bool limit, float maxpos, QuantityType limitUnits)
{
OutComp outcomp = new OutComp();
float flow;
float ret;
float rettime;
float vceff;
PhaseType phase = new PhaseType();
float elutable;
float lf = inParams.lf;
float uf = inParams.uf;
float px = inParams.px;
KdefType kdef = inParams.kDefinition;
float k = comp.k;
// * flow
if (natUnits == QuantityType.Steps)
{
flow = Equations.calcStepFlow(kdef, lf, uf, fu, fl, k);
}
else
{
flow = Equations.calcFlow(kdef, fu, fl, k);
}
if (inParams.runMode != RunModeType.CoCurrent)
{
elutable = Equations.calcElutable(kdef, fu, -fl, k);
}
else
{
elutable = Equations.calcElutable(kdef, fu, fl, k);
}
if (elutable > 0.01)
{
// will elute
// * vceff
if (flow < 0)
{
vceff = pos0;
}
else
{
vceff = vc - pos0;
}
// * ret
// [time]
rettime = Equations.calcPos(kdef, vceff, lf, uf, flow, k);
outcomp.retentionTime = rettime;
if (rettime < 0)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
if (natUnits == QuantityType.Steps)
{
// [steps]
ret = rettime;
}
else
{
// [volume] or [time]
ret = inParams.convertUnit(rettime, QuantityType.Time, natUnits, phase);
}
outcomp.retention0 = ret;
// * new pos
if (limit && (Math.Abs(rettime) > maxpos && limitUnits == QuantityType.Time || Math.Abs(ret) > maxpos && limitUnits != QuantityType.Time))
{
// [volume] or [steps]
outcomp.retention = pos0 + Equations.calcColPos(kdef, maxpos, lf, uf, flow, k);
outcomp.eluted = false;
}
else
{
outcomp.retention = ret;
outcomp.eluted = true;
}
}
else
{
outcomp.retention = pos0;
if (flow < 0)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
}
outcomp.phase = phase;
return(outcomp);
}
public OutSet storeOutVar(ViewParams viewParams)
{
// use predictive equations
OutSet outSet = new OutSet(inParams);
OutCell[][] outCells;
Axes axes;
Comp comp;
OutComp outComp;
OutComp outCompt = null;
float pos, pos0, post;
float totposu, totposl;
float timepos;
float maxtime0;
float eepos = 0;
float intAmount = 0;
float sigma, sigma0;
float timesigma = 0;
float con, maxcon;
float amp0;
float div0;
float maxposu = 0;
float maxposl = 0;
float mindrawpos = 0;
float maxdrawpos = 0;
float range;
float stepsize;
int ncomps = inParams.comps.Count;
int nsize = 1000;
float k;
PhaseType phase = new PhaseType();
KdefType kdef = inParams.kDefinition;
RunModeType runMode = inParams.runMode;
QuantityType natUnits = inParams.natUnits;
float injectPos = 0;
float lf = inParams.lf;
float uf = inParams.uf;
float px = inParams.px;
float fu = 0;
float fl = 0;
float fnormu = 0;
float fnorml = 0;
float vc = 0;
float mixspeed = 0;
float efficiency = 0;
bool allincol = true;
bool timeMode = (inParams.viewUnits == QuantityType.Time);
bool eeMode = (inParams.eeMode != EEModeType.None);
bool intMode = (inParams.runMode == RunModeType.Intermittent);
bool intCompMode = (inParams.intMode == IntModeType.Component);
int intit;
bool eluted;
float elutable;
eeDone = false;
if (inParams.model == ModelType.CCD)
{
// [steps]
vc = inParams.column;
injectPos = inParams.getInjectPosNorm();
if (runMode == RunModeType.CoCurrent)
{
injectPos = (inParams.column - 1) - injectPos;
}
fnormu = inParams.fnormu;
fnorml = inParams.fnorml;
// always use normalised flows
fu = fnormu;
fl = fnorml;
mixspeed = 1;
efficiency = Equations.calcEff1(inParams.efficiency);
}
else if (inParams.model == ModelType.Probabilistic)
{
// [volume]
vc = inParams.vc;
injectPos = inParams.getInjectPosNorm();
fu = inParams.fu;
fl = inParams.fl;
// normalise flow
fnormu = inParams.fnormu;
fnorml = inParams.fnorml;
if (fnorml > fnormu)
{
fnormu /= fnorml;
fnorml = 1;
}
else
{
fnorml /= fnormu;
fnormu = 1;
}
mixspeed = inParams.mixSpeed;
efficiency = Equations.calcEff1(inParams.efficiency);
}
else if (inParams.model == ModelType.Transport)
{
// [time]
natUnits = QuantityType.Time;
vc = inParams.vc;
injectPos = inParams.getInjectPosNorm();
fu = inParams.fu;
fl = inParams.fl;
// normalise flow
fnormu = fu / uf;
fnorml = fl / lf;
if (fnorml > fnormu)
{
fnormu /= fnorml;
fnorml = 1;
}
else
{
fnorml /= fnormu;
fnormu = 1;
}
mixspeed = 1;
efficiency = (float)Math.Sqrt(inParams.ka * 10); // **** make correct for f? dx? dt?
}
if (runMode != RunModeType.CoCurrent)
{
fl = -fl;
fnorml = -fnorml;
}
// Set maxpos
for (int compi = 0; compi < ncomps; compi++)
{
comp = inParams.comps[compi];
outComp = outSet.comps[compi];
elutable = Equations.calcElutable(kdef, fu, fl, outComp.k);
outComp.willElute = (elutable > 0.01);
if (outComp.willElute)
{
outCompt = calcNewPos(comp, fu, fl, vc, injectPos, natUnits); // outcomp is reassigned
outComp = outSet.comps[compi]; // overwrite comp
outComp.willElute = true; // restore willElute
if (comp.elute)
{
if (outCompt.retention < 0)
{
phase = PhaseType.Lower;
if (Math.Abs(outCompt.retention) > maxposl)
{
maxposl = Math.Abs(outCompt.retention);
}
}
else
{
phase = PhaseType.Upper;
if (Math.Abs(outCompt.retention) > maxposu)
{
maxposu = Math.Abs(outCompt.retention);
}
}
sigma = Equations.calcSigma(kdef, fnormu, fnorml, comp.k * px, outCompt.retentionTime, mixspeed, efficiency);
if (runMode == RunModeType.DualMode && inParams.model != ModelType.Transport)
{
sigma *= 2;
}
sigma = inParams.convertUnit(sigma, QuantityType.Time, natUnits, phase);
}
}
else
{
if (intMode && inParams.intFinalElute)
{
outComp.willElute = true;
}
}
}
if (intMode && !intCompMode)
{
intamountu = inParams.convertUnit(inParams.intUpSwitch, (QuantityType)inParams.intMode, natUnits, PhaseType.Upper);
intamountl = inParams.convertUnit(inParams.intLpSwitch, (QuantityType)inParams.intMode, natUnits, PhaseType.Lower);
if (inParams.model == ModelType.CCD)
{
intamountut = intamountu;
}
else
{
intamountut = inParams.convertUnit(inParams.intUpSwitch, (QuantityType)inParams.intMode, QuantityType.Time, PhaseType.Upper);
}
if (inParams.model == ModelType.CCD)
{
intamountlt = intamountl;
}
else
{
intamountlt = inParams.convertUnit(inParams.intLpSwitch, (QuantityType)inParams.intMode, QuantityType.Time, PhaseType.Lower);
}
}
if (inParams.model == ModelType.CCD)
{
pos0 = vc / inParams.uf * inParams.maxIt; // in reality [steps]
}
else
{
pos0 = vc * inParams.maxIt;
}
if (inParams.doMaxIt && maxposu > pos0)
{
maxposu = pos0;
}
if (inParams.model == ModelType.CCD)
{
pos0 = vc / inParams.lf * inParams.maxIt; // in reality [steps]
}
else
{
pos0 = vc * inParams.maxIt;
}
if (inParams.doMaxIt && maxposl > pos0)
{
maxposl = pos0;
}
// init estmax [time/steps]
previewParams.estmaxtime = 0;
previewParams.estmaxstep = 0;
// Set peaks
// *** improve int mode: loop for [intit] with inner loop for [comps]: enable compmode and time scale correction
for (int i = 0; i < ncomps; i++)
{
comp = inParams.comps[i];
outComp = outSet.comps[i];
k = comp.k;
post = 0;
// Calculate pos
if (intMode)
{
// Int mode
intit = 0;
eluted = false;
totposu = 0;
totposl = 0;
timepos = 0;
pos = injectPos;
phase = inParams.intStartPhase;
while (intit / 2 < inParams.intMaxIt && !eluted)
{
if (phase == PhaseType.Upper)
{
if (!intCompMode)
{
if (natUnits == QuantityType.Steps)
{
intAmount = intamountu;
}
else
{
intAmount = intamountut;
}
}
outCompt = calcNewPos(comp, fu, 0, vc, pos, natUnits, !intCompMode, intAmount, QuantityType.Time);
}
else
{
if (!intCompMode)
{
if (natUnits == QuantityType.Steps)
{
intAmount = intamountl;
}
else
{
intAmount = intamountlt;
}
}
outCompt = calcNewPos(comp, 0, fl, vc, pos, natUnits, !intCompMode, intAmount, QuantityType.Time);
}
eluted = outCompt.eluted;
if (!eluted)
{
post += Math.Abs(outCompt.retention - pos);
pos = outCompt.retention;
if (phase == PhaseType.Upper)
{
totposu += intamountu;
timepos += intamountut;
}
else
{
totposl += intamountl;
timepos += intamountlt;
}
// prepare for next iteration/phase
if (phase == PhaseType.Upper)
{
phase = PhaseType.Lower;
}
else
{
phase = PhaseType.Upper;
}
intit++;
}
}
if (inParams.intFinalElute && !eluted)
{
// elute
if (phase == PhaseType.Upper)
{
outCompt = calcNewPos(comp, fu, 0, vc, pos, natUnits);
}
else
{
outCompt = calcNewPos(comp, fl, 0, vc, pos, natUnits);
}
eluted = outCompt.eluted;
}
if (eluted)
{
// timepos is always positive
//timepos+= inparams.convertUnit(Math::Abs(outCompt.ret),natUnits,UnitsType.Time,phase);
timepos += Math.Abs(outCompt.retentionTime);
if (timeMode)
{
// use timepos to calc pos
if (inParams.model == ModelType.CCD)
{
pos = timepos;
}
else
{
pos = inParams.convertUnit(timepos, QuantityType.Time, natUnits, phase);
}
// correct negative pos
if (phase == PhaseType.Lower)
{
pos = -Math.Abs(pos);
}
}
else if (phase == PhaseType.Upper)
{
pos = totposu + outCompt.retention0;
}
else
{
pos = -totposl + outCompt.retention0;
}
}
outComp.intIt = (float)intit / 2;
outComp.intItSet = true;
}
else
{
// Normal (not Int) mode
outCompt = calcNewPos(comp, fu, fl, vc, injectPos, natUnits, true, Math.Max(maxposu, maxposl), QuantityType.Volume);
pos = outCompt.retention;
post += Math.Abs(pos - injectPos);
timepos = Math.Abs(outCompt.retentionTime);
eluted = outCompt.eluted;
}
outComp.eluted = eluted;
outComp.outCol = eluted;
pos0 = pos;
if (!eluted && eeMode)
{
// EE mode
eeDone = true;
if (inParams.isPosEEdir())
{
eepos = inParams.convertUnit(maxposu, natUnits, inParams.viewUnits, phase);
if (!timeMode)
{
eepos += (vc - pos0);
}
else
{
eepos = 0;
}
pos = maxposu + (vc - pos0);
outCompt.phase = PhaseType.Upper;
}
else
{
eepos = inParams.convertUnit(maxposl, natUnits, inParams.viewUnits, phase);
if (!timeMode)
{
eepos += pos0;
}
else
{
eepos = 0;
}
pos = -maxposl - pos0;
outCompt.phase = PhaseType.Lower;
}
outComp.outCol = true;
}
phase = outCompt.phase;
// Calculate sigma
if (outComp.outCol || outComp.willElute)
{
// include ee outcol
timesigma = Equations.calcSigma(kdef, fnormu, fnorml, k * px, Math.Abs(timepos), mixspeed, efficiency);
if (runMode == RunModeType.DualMode)
{
timesigma *= 2;
}
if (natUnits == QuantityType.Steps)
{
// [steps]
sigma = timesigma;
}
else
{
// [volume]
if (!outComp.eluted)
{
sigma = inParams.convertColUnit(timesigma, QuantityType.Time, natUnits);
}
else
{
sigma = inParams.convertUnit(timesigma, QuantityType.Time, natUnits, phase);
}
}
if (!outComp.eluted)
{
// calc col sigma also for EE outcol
// [volume] or [steps]
sigma0 = sigma;
sigma = Equations.calcColSigma(sigma0, outCompt.retention0, post, vc);
}
if (outComp.eluted)
{
if (phase == PhaseType.Lower)
{
pos0 = pos - 3 * sigma;
if (pos0 < mindrawpos)
{
mindrawpos = pos0;
}
}
else
{
pos0 = pos + 3 * sigma;
if (pos0 > maxdrawpos)
{
maxdrawpos = pos0;
}
}
}
}
else
{
sigma = 1;
phase = PhaseType.None;
}
outComp.sigma = sigma;
outComp.phase = phase;
// set estmax [time]
if (outComp.outCol)
{
maxtime0 = Math.Abs(timepos) + 3 * timesigma;
if (maxtime0 > previewParams.estmaxtime)
{
previewParams.estmaxtime = maxtime0;
}
}
if (outComp.outCol)
{
if (outComp.eluted)
{
outComp.retention = inParams.convertUnit(Math.Abs(pos), natUnits, viewParams.viewUnits, phase);
outComp.width = inParams.convertUnit(4 * sigma, natUnits, viewParams.viewUnits, phase);
}
else
{
// not eluted but outcol (by EE)
outComp.retention = eepos;
outComp.width = 4 * sigma;
}
}
else
{
outComp.retention = inParams.convertColUnit(Math.Abs(pos), natUnits, viewParams.viewUnits);
outComp.width = inParams.convertColUnit(4 * sigma, natUnits, viewParams.viewUnits);
}
outComp.drawPosition = pos; // convert to real value later
// Calculate height
if (float.IsInfinity(k) || sigma == 0)
{
outComp.height = 1;
}
else
{
outComp.height = Equations.calcHeight(sigma); // [volume]
}
outComp.height *= comp.m;
}
// set estmax [steps]
if (inParams.doMaxIt)
{
// overwrite if maxit is set
pos0 = 0;
if (fu != 0)
{
pos0 = inParams.convertUnit(inParams.maxIt * vc, QuantityType.Volume, QuantityType.Time, PhaseType.Upper);
}
if (fl != 0)
{
pos0 = Math.Max(pos0, inParams.convertUnit(inParams.maxIt * vc, QuantityType.Volume, QuantityType.Time, PhaseType.Lower));
}
if (previewParams.estmaxtime > pos0)
{
previewParams.estmaxtime = pos0;
}
}
if (previewParams.estmaxtime == 0)
{
previewParams.estmaxtime = inParams.Tmnorm;
previewParams.estmaxstep = inParams.column;
}
else
{
if (natUnits == QuantityType.Steps)
{
// CCD mode: time units are actually step units
previewParams.estmaxstep = previewParams.estmaxtime;
}
else
{
previewParams.estmaxstep = inParams.convertUnit(previewParams.estmaxtime, QuantityType.Time, QuantityType.Steps, phase);
}
}
if (maxdrawpos == 0 && mindrawpos == 0)
{
if (inParams.doMaxIt)
{
maxdrawpos = maxposu;
mindrawpos = -maxposl;
}
}
if (eeMode)
{
if (inParams.isPosEEdir())
{
maxdrawpos += vc;
}
else
{
mindrawpos -= vc;
}
}
range = maxdrawpos - mindrawpos + vc;
// Correct drawpos
for (int i = 0; i < ncomps; i++)
{
outComp = outSet.comps[i];
pos0 = outComp.drawPosition;
if (outComp.outCol)
{
if (outComp.phase == PhaseType.Upper)
{
pos0 = maxdrawpos - pos0 + vc;
}
else
{
pos0 = mindrawpos - pos0;
}
allincol = false;
}
outComp.drawPosition = convModelToReal(pos0, mindrawpos);
}
// Set Axes
axes = outSet.axes;
axes.rangex = range; //inparams->convertUnit(drawrange,UnitsType::Time,viewparams->viewUnits,PhaseType::Up);
axes.showCol = true;
axes.colstart = convModelToReal(0, mindrawpos);
axes.colend = convModelToReal(vc, mindrawpos);
axes.scaleminulabel = 0;
axes.scalemaxulabel = inParams.convertUnit(maxdrawpos, natUnits, inParams.natUnits, PhaseType.Upper);
axes.scaleminllabel = 0;
axes.scalemaxllabel = inParams.convertUnit(-mindrawpos, natUnits, inParams.natUnits, PhaseType.Lower);
axes.scaleminu = convModelToReal(maxdrawpos + vc, mindrawpos);
axes.scalemaxu = convModelToReal(vc, mindrawpos);
axes.scaleminl = convModelToReal(mindrawpos, mindrawpos);
axes.scalemaxl = convModelToReal(0, mindrawpos);
axes.logScale = (viewParams.yScale == YScaleType.Logarithmic);
axes.update();
// init outcells
outCells = new OutCell[ncomps][];
for (int compi = 0; compi < ncomps; compi++)
{
outCells[compi] = new OutCell[nsize];
}
axes.maxcon = new List <float>(ncomps);
// Store outcells
for (int compi = 0; compi < ncomps; compi++)
{
comp = inParams.comps[compi];
outComp = outSet.comps[compi];
// Pre-calcs to improve performance
pos0 = outComp.drawPosition;
sigma = outComp.sigma;
if (sigma == 0)
{
sigma = 1;
}
amp0 = comp.m * Equations.calcHeight(sigma);
div0 = 2 * (float)Math.Pow(sigma, 2);
stepsize = range / nsize;
maxcon = 0;
for (int i = 0; i < nsize; i++)
{
pos = i * stepsize; // Real position
// make sure peak top gets drawn:
if (Math.Abs(pos - pos0) <= stepsize)
{
con = amp0;
}
else
{
con = amp0 * (float)Math.Exp(-Math.Pow(pos - pos0, 2) / div0);
}
if (con > maxcon && (outComp.outCol || allincol))
{
maxcon = con;
}
outCells[compi][i] = new OutCell(pos, con);
}
axes.maxcon.Add(maxcon);
// Correct sigma:
outComp.sigma = outComp.width / 4;
}
outSet.outCells = outCells;
return(outSet);
}