private Structure loadStructure(string fileName)
{
Structure structure = new Structure();
int l = fileName.Length;
structure.PDBCode = fileName.Substring(l-8,4);
bool flag = false;
string line = "";
StreamReader file = new StreamReader(fileName);
Group g = new Group();
AminoAcid aa = new AminoAcid();
while ((line = file.ReadLine()) != null)
{
if (line.StartsWith("ATOM"))
{
try{
if (flag)
{
g.groupID = (line.ElementAt(21) - 65);
aa.aaID = Convert.ToInt16(line.Substring(22, 4).Trim()); flag = false;
}
if (aa.aaID != (Convert.ToInt16(line.Substring(22, 4).Trim())))
{
g.AA.Add(aa);
aa = new AminoAcid();
aa.aaID = Convert.ToInt16(line.Substring(22, 4).Trim());
}
if (g.groupID != (line.ElementAt(21) - 65))
{
structure.Groups.Add(g);
g = new Group();
g.groupID = (line.ElementAt(21) - 65);
}
Atom ob = new Atom();
ob.setX(Convert.ToDouble(line.Substring(30, 8).Trim()));
ob.setY(Convert.ToDouble(line.Substring(38, 8).Trim()));
ob.setZ(Convert.ToDouble(line.Substring(46, 8).Trim()));
ob.Name = line.Substring(12, 3).Trim();
if (ob.Name.Equals("N")) aa.setN(ob);
else if (ob.Name.Equals("CA")) aa.setCA(ob);
else if (ob.Name.Equals("CB")) aa.setCB(ob);
else if (ob.Name.Equals("O")) aa.setO(ob);
else if (ob.Name.Equals("C")) aa.setC(ob);
}
catch (Exception) { }
}
}
g.AA.Add(aa); structure.Groups.Add(g);
file.Close();
count++;
return structure;
}
private void calcPhiPsi(Structure structure,int flag)
{
try
{
for (int j = 0; j < structure.Groups.Count(); j++)
{
AminoAcid a;
AminoAcid b;
AminoAcid c;
for (int i = 0; i < structure.Groups.ElementAt(j).AA.Count(); i++)
{
b = structure.Groups.ElementAt(j).AA.ElementAt(i);
double phi = 360.0;
double psi = 360.0;
if (i > 0)
{
a = structure.Groups.ElementAt(j).AA.ElementAt(i - 1);
try
{
phi = Calc.getPhi(a, b);
}
catch (Exception e)
{
phi = 360.0;
}
}
if (i < structure.Groups.ElementAt(j).AA.Count() - 1)
{
c = structure.Groups.ElementAt(j).AA.ElementAt(i + 1);
try
{
psi = Calc.getPsi(b, c);
}
catch (Exception e)
{
psi = 360.0;
}
}
if (phi == 360.0 || psi == 360.0) continue;
if (flag==1) angles[(int)phi+180][(int)psi+180] = 1;
else if(flag==2 && angles[(int)phi+180][(int)psi+180] != 1) PlotList.series.Add(new Data(phi, psi));
else if (flag == 0)PlotList.series.Add(new Data(phi,psi));
}
}
}
catch (Exception e)
{
}
}