protected static void writeJunction(StreamWriter fs, AtomPdb lastAtom, int numberInFile)
{
int chainIdentifier = 'A' + numberInFile;
fs.WriteLine("TER % 5d %c%c%c %c% 4d\n", lastAtom.serialNumber + 1,
lastAtom.residueName[0],
lastAtom.residueName[1] == 0 ? ' ' : lastAtom.residueName[1],
lastAtom.residueName[2] == 0 ? ' ' : lastAtom.residueName[2],
chainIdentifier,
lastAtom.residueId);
}
/*
* Chargement d'un PDB
*/
override public void loadFromMemory(byte [] data, String name)
{
StreamReader fe = null;
MemoryStream stream = new MemoryStream(data);
fe = new StreamReader(stream);
if (fe == null)
{
Debug.LogError("Unable to open molecule from " + name);
return;
}
//Pour le moment, on récupère tous les atomes, juste ca.
int nbAtoms = 0;
while (!fe.EndOfStream)
{
String line = fe.ReadLine();
if (line.Substring(0, 4).CompareTo(debutLigneAtom) == 0 || (line.Substring(0, 6).CompareTo(debutLigneHetatom) == 0 && loadHetatm))
{
if (line.Substring(17, 3).Trim() != "HOH")
{
nbAtoms++;
}
}
}
Debug.Log("Il y a <color=green>" + nbAtoms + "</color> atomes dans le fichier <color=green>" + name + "</color>");
if (stopLoadingIfMaxAtomsReached)
{
Debug.Log("Limite demandee de " + maxAtomsLoaded);
}
//On crée le tableau des atomes
this.atoms = new AtomPdb[nbAtoms];
for (int i = 0; i < this.atoms.Length; i++)
{
this.atoms[i] = new AtomPdb();
}
//On les charge
fe.Close();
stream = new MemoryStream(data);
fe = new StreamReader(stream);
if (fe == null)
{
Debug.LogError("Unable to re-open molecule file ?? : " + name);
return;
}
//on les charge
int currentAtom = 0;
byte numInResidue = 0;
int currentResidueId = -1;
bool stopLoading = false;
while (!fe.EndOfStream && !stopLoading)
{
String line = fe.ReadLine();
if (line.Substring(0, 4).CompareTo(debutLigneAtom) == 0 || (line.Substring(0, 6).CompareTo(debutLigneHetatom) == 0 && loadHetatm))
{
if (line.Substring(17, 3).Trim() != "HOH")
{
AtomPdb a = (AtomPdb)(this.atoms[currentAtom]);
try
{
a.setSerialNumber(int.Parse(line.Substring(6, 5)));
a.setName(line.Substring(12, 4).Trim());
//a.setAltLoc(line.Substring(17, 1));
a.setResidueName(line.Substring(17, 3).Trim());
//a.setChainId(line.Substring(21,1));
a.setResidueId(int.Parse(line.Substring(22, 4)));
if (a.residueId != currentResidueId)
{
numInResidue = 0;
currentResidueId = a.residueId;
if (stopLoadingIfMaxAtomsReached && currentAtom > maxAtomsLoaded)
{
stopLoading = true;
}
}
a.setNumInResidue(numInResidue);
//a.setResidueInsertionCode(line.Substring(26, 1));
a.setPosition(new Vector3(float.Parse(line.Substring(30, 8)), float.Parse(line.Substring(38, 8)), float.Parse(line.Substring(46, 8))));
//a.setOccupancy(double.Parse(line.Substring(54, 5));
// a.setTempFactor(double.Parse(line.Substring(60, 5));
a.setElement(line.Substring(76, 2).Trim());
a.setCharge(float.Parse(line.Substring(78, 2)));
}
catch (FormatException e)
{
//Debug.LogException(e);
}
finally
{
a.update();
currentAtom++;
numInResidue++;
}
}
}
}
fe.Close();
//Tres pas optimisé mais pas le temps : si on a limité la taille
if (stopLoadingIfMaxAtomsReached && currentAtom < atoms.Length)
{
Debug.Log("On applique la limite de taile : " + currentAtom);
Atom [] newAtoms = new Atom[currentAtom];
for (int i = 0; i < newAtoms.Length; i++)
{
newAtoms[i] = atoms[i];
}
atoms = newAtoms;
}
Debug.Log("Molecule pdb loaded");
}
