private TableFormula formulaFrom(DataRepository dataRepository)
{
var baseGrid = dataRepository.BaseGrid;
var valueColumn = dataRepository.AllButBaseGrid().Single();
var formula = _formulaFactory.CreateTableFormula(useDerivedValues: false);
initializeSolubilityTableFormula(formula, baseGrid.Dimension, valueColumn.Dimension);
formula.XDisplayUnit = baseGrid.Dimension.Unit(baseGrid.DataInfo.DisplayUnitName);
formula.YDisplayUnit = valueColumn.Dimension.Unit(valueColumn.DataInfo.DisplayUnitName);
foreach (var timeValue in baseGrid.Values)
{
formula.AddPoint(timeValue, valueColumn.GetValue(timeValue).ToDouble());
}
return(formula);
}
public TableFormula TableValueFor(Formulation formulation)
{
var tableFormula = _formulaFactory.CreateTableFormula().WithName(CoreConstants.Parameters.FRACTION_DOSE);
CacheParameterValueFor(formulation);
foreach (var time in createTimeArrayInMinutes())
{
tableFormula.AddPoint(time, ValueFor(formulation, time));
}
return(tableFormula);
}
private TableFormula formulaFrom(DataRepository dataRepository)
{
var baseGrid = dataRepository.BaseGrid;
var valueColumn = dataRepository.AllButBaseGrid().Single();
var formula = _formulaFactory.CreateTableFormula().WithName(dataRepository.Name);
formula.InitializedWith(Constants.TIME, dataRepository.Name, baseGrid.Dimension, valueColumn.Dimension);
formula.XDisplayUnit = baseGrid.Dimension.Unit(baseGrid.DataInfo.DisplayUnitName);
formula.YDisplayUnit = valueColumn.Dimension.Unit(valueColumn.DataInfo.DisplayUnitName);
foreach (var timeValue in baseGrid.Values)
{
formula.AddPoint(timeValue, valueColumn.GetValue(timeValue).ToDouble());
}
return(formula);
}
public TableFormula SolubilityTableForPh(ParameterAlternative solubilityAlternative, Compound compound)
{
//Sol(pH) = ref_Solubility * Solubility_Factor (ref_pH) / Solubility_Factor(pH)
//Solubility_pKa_pH_Factor
var refPh = solubilityAlternative.Parameter(CoreConstants.Parameter.RefpH);
var refSolubility = solubilityAlternative.Parameter(CoreConstants.Parameter.SolubilityAtRefpH);
var gainPerCharge = solubilityAlternative.Parameter(CoreConstants.Parameter.SolubilityGainPerCharge);
var refSolubilityValue = refSolubility.Value;
var formula = _formulaFactory.CreateTableFormula()
.WithName(PKSimConstants.UI.Solubility)
.InitializedWith(PKSimConstants.UI.pH, PKSimConstants.UI.Solubility, refPh.Dimension, refSolubility.Dimension);
compound.Parameter(CoreConstants.Parameter.RefpH).Value = refPh.Value;
compound.Parameter(CoreConstants.Parameter.SolubilityGainPerCharge).Value = gainPerCharge.Value;
double solFactorRefpH = compound.Parameter(CoreConstants.Parameter.SOLUBILITY_P_KA__P_H_FACTOR).Value;
var allPh = new List <double>();
int ph = 0;
while (ph <= 13)
{
allPh.AddRange(new[] { ph, ph + 0.5 });
ph++;
}
allPh.Add(14);
foreach (var pH in allPh)
{
compound.Parameter(CoreConstants.Parameter.RefpH).Value = pH;
double solFactorAtpH = compound.Parameter(CoreConstants.Parameter.SOLUBILITY_P_KA__P_H_FACTOR).Value;
formula.AddPoint(pH, refSolubilityValue * solFactorRefpH / solFactorAtpH);
}
return(formula);
}
