/// <summary>
/// Broombridge serializer
/// </summary>
/// <param name="filename">Broombridge filename to serialize</param>
/// <returns>Serialized Broombridge</returns>
public static void SerializeBroombridgev0_2(V0_2.Data data, string filename)
{
var stringBuilder = new StringBuilder();
var serializer = new Serializer();
stringBuilder.AppendLine(serializer.Serialize(data));
Console.WriteLine(stringBuilder);
Console.WriteLine("");
}
/// <summary>
/// Converts v0.1 Broombridge to v0.2.
/// </summary>
/// <param name="input">Source Broombridge in v0.1 format.</param>
/// <returns>Converted Broombridge in v0.2 format.</returns>
public static V0_2.Data Update(V0_1.Data input)
{
var output = new V0_2.Data()
{
Schema = input.Schema,
Format = input.Format,
Generator = input.Generator,
Bibliography = input.Bibliography,
ProblemDescriptions = new List <V0_2.ProblemDescription>()
};
foreach (var integralSet in input.IntegralSets)
{
var problemDescription = new V0_2.ProblemDescription()
{
Metadata = integralSet.Metadata,
BasisSet = integralSet.BasisSet,
Geometry = integralSet.Geometry,
CoulombRepulsion = integralSet.CoulombRepulsion,
ScfEnergy = integralSet.ScfEnergy,
ScfEnergyOffset = integralSet.ScfEnergyOffset,
FciEnergy = integralSet.FciEnergy,
NOrbitals = integralSet.NOrbitals,
NElectrons = integralSet.NElectrons,
EnergyOffset = integralSet.EnergyOffset,
Hamiltonian = integralSet.Hamiltonian,
InitialStates = new List <V0_2.State>()
};
if (integralSet.SuggestedState != null)
{
foreach (var sourceInitialState in integralSet.SuggestedState)
{
var initialState = new V0_2.State()
{
Label = sourceInitialState.SuggestedStateData.Label,
Energy = sourceInitialState.SuggestedStateData.Energy,
Method = V0_2.UpdaterStrings.SparseMultiConfigurational,
Superposition = sourceInitialState.SuggestedStateData.Superposition
};
problemDescription.InitialStates.Add(initialState);
}
}
output.ProblemDescriptions.Add(problemDescription);
}
return(output);
}
/// <summary>
/// Returns Broombridge deserialized into the current version data structure.
/// Data structure is automatically updated to the current Broombridge version.
/// </summary>
/// <param name="filename">Broombridge file address.</param>
/// <returns>Deserializer Broombridge data strauture.</returns>
public static Data DeserializeBroombridge(string filename)
{
VersionNumber versionNumber = GetVersionNumber(filename);
var output = new V0_2.Data();
if (versionNumber == VersionNumber.v0_1)
{
output = DataStructures.Update(Deserialize <V0_1.Data>(filename));
}
else if (versionNumber == VersionNumber.v0_2)
{
output = Deserialize <V0_2.Data>(filename);
}
else
{
throw new System.InvalidOperationException("Unrecognized Broombridge version number.");
}
return(new Data(output));
}
