private void ReadFploInfo(StreamReader reader, WannierData retval)
{
Fplo8Data data = new Fplo8Data();
int count = 0;
while (reader.EndOfStream == false)
{
string line = reader.ReadLine();
if (line.StartsWith("lattice vectors"))
{
data.ReadLatticeVectors(reader, data);
}
if (line.StartsWith("Number of sites :"))
{
count = int.Parse(line.Substring(line.Length - 3));
}
if (line.StartsWith("No. Element WPS"))
{
data.ReadAtomSites(reader, data, count);
}
}
data.FindAtoms(retval);
}
internal void ReadLatticeVectors(System.IO.StreamReader reader, Fplo8Data data)
{
for (int i = 0; i < 3; i++)
{
string line = reader.ReadLine().Trim();
if (line.StartsWith(string.Format("a{0}", i + 1)) == false)
{
throw new InvalidDataException("Could not read lattice vectors.");
}
string[] text = line.Split(new char[] { ' ' }, StringSplitOptions.RemoveEmptyEntries);
int len = text.Length;
lattice[i] = Vector3.Parse(text[len - 3], text[len - 2], text[len - 1]);
}
Matrix A = new Matrix(3, 3,
lattice[0].X, lattice[0].Y, lattice[0].Z,
lattice[1].X, lattice[1].Y, lattice[1].Z,
lattice[2].X, lattice[2].Y, lattice[2].Z);
Matrix G = A.Invert().Transpose();
for (int i = 0; i < 3; i++)
{
reciprocal[i] = new Vector3(G[i, 0].x, G[i, 1].x, G[i, 2].x);
}
}
internal void ReadAtomSites(System.IO.StreamReader reader, Fplo8Data data, int count)
{
if (count == 0)
{
throw new ArgumentException("Number of sites can't be zero.");
}
for (int i = 0; i < count; i++)
{
string line = reader.ReadLine().Trim();
string[] text = line.Split(new char[] { ' ' }, StringSplitOptions.RemoveEmptyEntries);
Atom a = new Atom();
a.Element = text[1];
int len = text.Length;
a.Position = Vector3.Parse(text[len - 3], text[len - 2], text[len - 1]);
sites.Add(a);
}
}
private void ReadFploInfo(StreamReader reader, WannierData retval)
{
Fplo8Data data = new Fplo8Data();
int count = 0;
while (reader.EndOfStream == false)
{
string line = reader.ReadLine();
if (line.StartsWith("lattice vectors"))
{
data.ReadLatticeVectors(reader, data);
}
if (line.StartsWith("Number of sites :"))
{
count = int.Parse(line.Substring(line.Length - 3));
}
if (line.StartsWith("No. Element WPS"))
{
data.ReadAtomSites(reader, data, count);
}
}
data.FindAtoms(retval);
}
internal void ReadLatticeVectors(System.IO.StreamReader reader, Fplo8Data data)
{
for (int i = 0; i < 3; i++)
{
string line = reader.ReadLine().Trim();
if (line.StartsWith(string.Format("a{0}", i + 1)) == false)
throw new InvalidDataException("Could not read lattice vectors.");
string[] text = line.Split(new char[] { ' ' }, StringSplitOptions.RemoveEmptyEntries);
int len = text.Length;
lattice[i] = Vector3.Parse(text[len - 3], text[len - 2], text[len - 1]);
}
Matrix A = new Matrix(3, 3,
lattice[0].X, lattice[0].Y, lattice[0].Z,
lattice[1].X, lattice[1].Y, lattice[1].Z,
lattice[2].X, lattice[2].Y, lattice[2].Z);
Matrix G = A.Invert().Transpose();
for (int i = 0; i < 3; i++)
reciprocal[i] = new Vector3(G[i, 0].x, G[i, 1].x, G[i, 2].x);
}
internal void ReadAtomSites(System.IO.StreamReader reader, Fplo8Data data, int count)
{
if (count == 0)
throw new ArgumentException("Number of sites can't be zero.");
for (int i = 0; i < count; i++)
{
string line = reader.ReadLine().Trim();
string[] text = line.Split(new char[] { ' ' }, StringSplitOptions.RemoveEmptyEntries);
Atom a = new Atom();
a.Element = text[1];
int len = text.Length;
a.Position = Vector3.Parse(text[len - 3], text[len - 2], text[len - 1]);
sites.Add(a);
}
}
