public void initIMD()
{
Main.current_frame = Main.total_frames;
Main.total_frames += 1;
molecules = GetComponent<Main> ().molecules;
energies= new IMDEnergies();
temp_pos = new float[molecules[0].Atoms.Count*3];
if(IMD_isConnected())
IMD_stop();
IMD_init(server, port);
IMD_setNbParticles(molecules[0].Atoms.Count);
for (int i =0; i<molecules.Count; i++) {
molecules[i].Gameobject[Main.current_frame]=molecules[i].Gameobject[Main.current_frame-1];
for(int j=0;j<molecules[i].Atoms.Count;j++){
molecules[i].Atoms[j].Gameobject[Main.current_frame]=molecules[i].Atoms[j].Gameobject[Main.current_frame-1];
}
}
init = true;
}
public Molecule(Molecule m)
: base(m)
{
chains = new List<Chain> ();
residues = new List<Residue> ();
atoms = new List<Atom> ();
for (int i = 0; i<m.Chains.Count; i++) {
Chain c= new Chain(m.Chains[i]);
this.Chains.Add(c);
for (int j = 0; j<m.Chains[i].Residues.Count; j++) {
Residue r = new Residue(m.Chains[i].Residues[j],c);
this.Chains[i].Residues.Add(r);
this.Residues.Add(r);
for (int k =0; k<m.Chains[i].Residues[j].Atoms.Count; k++) {
Atom a = new Atom(m.Chains[i].Residues[j].Atoms[k],r,c);
this.Chains[i].Residues[j].Atoms.Add(a);
this.Chains[i].Atoms.Add(a);
this.Atoms.Add(a);
}
}
}
bonds = new List<int[]> (m.Bonds);
chainsBonds = new List<List<int>> (m.chainsBonds);
color = m.color;
type = m.type;
render = m.render;
select = m.select;
energies = m.energies;
}
