private void addPkAParameters(Model.Compound compound, int index, double pkA, CompoundType compoundType)
{
var pkaParameter = DomainHelperForSpecs.ConstantParameterWithValue(pkA).WithName(CoreConstants.Parameters.ParameterPKa(index));
pkaParameter.ValueOrigin.UpdateFrom(_pkaValueOrigin);
A.CallTo(() => _valueOriginMapper.MapToSnapshot(pkaParameter.ValueOrigin)).Returns(_snapshotValueOrigin);
compound.Add(pkaParameter);
var compoundTypeParameter = DomainHelperForSpecs.ConstantParameterWithValue((int)compoundType).WithName(CoreConstants.Parameters.ParameterCompoundType(index));
compoundTypeParameter.ValueOrigin.UpdateFrom(_pkaValueOrigin);
A.CallTo(() => _valueOriginMapper.MapToSnapshot(compoundTypeParameter.ValueOrigin)).Returns(_snapshotValueOrigin);
compound.Add(compoundTypeParameter);
}
protected override Task Context()
{
_alternativeMapper = A.Fake <AlternativeMapper>();
_parameterMapper = A.Fake <ParameterMapper>();
_calculationMethodCacheMapper = A.Fake <CalculationMethodCacheMapper>();
_processMapper = A.Fake <CompoundProcessMapper>();
_compoundFactory = A.Fake <ICompoundFactory>();
sut = new CompoundMapper(_parameterMapper, _alternativeMapper, _calculationMethodCacheMapper, _processMapper, _compoundFactory);
_compound = new Model.Compound
{
Name = "Compound",
Description = "Description"
};
addPkAParameters(_compound, 0, 8, CompoundType.Base);
addPkAParameters(_compound, 1, 4, CompoundType.Acid);
addPkAParameters(_compound, 2, 7, CompoundType.Neutral);
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_LIPOPHILICITY));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_FRACTION_UNBOUND));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_SOLUBILITY));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_INTESTINAL_PERMEABILITY));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_PERMEABILITY));
_compound.Add(DomainHelperForSpecs.ConstantParameterWithValue(1).WithName(CoreConstants.Parameters.IS_SMALL_MOLECULE));
_compound.Add(DomainHelperForSpecs.ConstantParameterWithValue((int)PlasmaProteinBindingPartner.Glycoprotein).WithName(CoreConstants.Parameters.PLASMA_PROTEIN_BINDING_PARTNER));
_partialProcess = new EnzymaticProcess().WithName("EnzymaticProcess");
_systemicProcess = new SystemicProcess().WithName("SystemicProcess");
_compound.AddProcess(_partialProcess);
_compound.AddProcess(_systemicProcess);
_calculationMethodCacheSnapshot = new CalculationMethodCache();
A.CallTo(() => _calculationMethodCacheMapper.MapToSnapshot(_compound.CalculationMethodCache)).Returns(_calculationMethodCacheSnapshot);
_snapshotProcess1 = new CompoundProcess();
_snapshotProcess2 = new CompoundProcess();
A.CallTo(() => _processMapper.MapToSnapshot(_partialProcess)).Returns(_snapshotProcess1);
A.CallTo(() => _processMapper.MapToSnapshot(_systemicProcess)).Returns(_snapshotProcess2);
return(_completed);
}
protected override Task Context()
{
_parameterMapper = A.Fake <ParameterMapper>();
_alternativeMapper = A.Fake <AlternativeMapper>();
_calculationMethodCacheMapper = A.Fake <CalculationMethodCacheMapper>();
_processMapper = A.Fake <CompoundProcessMapper>();
_compoundFactory = A.Fake <ICompoundFactory>();
_valueOriginMapper = A.Fake <ValueOriginMapper>();
sut = new CompoundMapper(_parameterMapper, _alternativeMapper, _calculationMethodCacheMapper, _processMapper, _valueOriginMapper, _compoundFactory);
_compound = new Model.Compound
{
Name = "Compound",
Description = "Description"
};
_pkaValueOrigin = new ValueOrigin {
Method = ValueOriginDeterminationMethods.InVitro, Description = "PKA"
};
_snapshotValueOrigin = new Snapshots.ValueOrigin {
Method = ValueOriginDeterminationMethodId.InVivo, Description = "PKA"
};
addPkAParameters(_compound, 0, 8, CompoundType.Base);
addPkAParameters(_compound, 1, 4, CompoundType.Acid);
addPkAParameters(_compound, 2, 7, CompoundType.Neutral);
_compoundIntestinalPermeabilityAlternativeGroup = createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_INTESTINAL_PERMEABILITY);
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_LIPOPHILICITY));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_FRACTION_UNBOUND));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_SOLUBILITY));
_compound.AddParameterAlternativeGroup(createParameterAlternativeGroup(CoreConstants.Groups.COMPOUND_PERMEABILITY));
_compound.AddParameterAlternativeGroup(_compoundIntestinalPermeabilityAlternativeGroup);
_compoundIntestinalPermeabilityAlternativeGroup.DefaultAlternative.IsDefault = true;
//Calculated alternative will not be the default alternative for intestinal perm
_calculatedAlternative = new ParameterAlternative {
Name = PKSimConstants.UI.CalculatedAlernative, IsDefault = false
};
_compoundIntestinalPermeabilityAlternativeGroup.AddAlternative(_calculatedAlternative);
//Mapping of a calculated alternative returns null
A.CallTo(() => _alternativeMapper.MapToSnapshot(_calculatedAlternative)).Returns(Task.FromResult <Alternative>(null));
_compound.Add(DomainHelperForSpecs.ConstantParameterWithValue(1).WithName(CoreConstants.Parameters.IS_SMALL_MOLECULE));
_compound.Add(DomainHelperForSpecs.ConstantParameterWithValue((int)PlasmaProteinBindingPartner.Glycoprotein).WithName(CoreConstants.Parameters.PLASMA_PROTEIN_BINDING_PARTNER));
_partialProcess = new EnzymaticProcess().WithName("EnzymaticProcess");
_systemicProcess = new SystemicProcess().WithName("SystemicProcess");
_compound.AddProcess(_partialProcess);
_compound.AddProcess(_systemicProcess);
_calculationMethodCacheSnapshot = new CalculationMethodCache();
A.CallTo(() => _calculationMethodCacheMapper.MapToSnapshot(_compound.CalculationMethodCache)).Returns(_calculationMethodCacheSnapshot);
_snapshotProcess1 = new CompoundProcess();
_snapshotProcess2 = new CompoundProcess();
A.CallTo(() => _processMapper.MapToSnapshot(_partialProcess)).Returns(_snapshotProcess1);
A.CallTo(() => _processMapper.MapToSnapshot(_systemicProcess)).Returns(_snapshotProcess2);
_molweightParameter = DomainHelperForSpecs.ConstantParameterWithValue(400).WithName(Constants.Parameters.MOL_WEIGHT);
_molweightParameter.ValueOrigin.Method = ValueOriginDeterminationMethods.InVivo;
//Do not update F value origin to ensure that it's being synchronized when mapping from snapshot
_halogenFParameter = DomainHelperForSpecs.ConstantParameterWithValue(5).WithName(Constants.Parameters.F);
_compound.Add(_molweightParameter);
_compound.Add(_halogenFParameter);
return(_completed);
}
private void addPkAParameters(Model.Compound compound, int index, double pkA, CompoundType compoundType)
{
compound.Add(DomainHelperForSpecs.ConstantParameterWithValue(pkA).WithName(CoreConstants.Parameters.ParameterPKa(index)));
compound.Add(DomainHelperForSpecs.ConstantParameterWithValue((int)compoundType).WithName(CoreConstants.Parameters.ParameterCompoundType(index)));
}