public static Prm FromFileXPlor(string filepath, ITextLogger logger)
{
List <string> lines = new List <string>(System.IO.File.ReadAllLines(filepath));
RemoveComments(ref lines);
string[] keywards = CollectKeywards(lines);
List <Bond> bonds = new List <Bond>();
List <Angle> angles = new List <Angle>();
List <Dihedral> dihedrals = new List <Dihedral>();
List <Improper> impropers = new List <Improper>();
List <Nonbonded> nonbondeds = new List <Nonbonded>();
for (int i = 0; i < lines.Count; i++)
{
string line = lines[i];
string keyward = line.Split(separator, StringSplitOptions.RemoveEmptyEntries).First().ToUpper();
line = line.Substring(keyward.Length);
switch (keyward)
{
case "REMARK": break;
case "SET": break;
case "BOND": bonds.Add(Bond.FromString(line, logger)); break;
case "ANGLE": angles.Add(Angle.FromString(line, logger)); break;
case "DIHE": dihedrals.Add(Dihedral.FromString(line, logger)); break;
case "IMPR": impropers.Add(Improper.FromString(line, logger)); break;
case "{*": break; // comment
case "NONBONDED": nonbondeds.Add(Nonbonded.FromStringXPlor(line, logger)); break;
default:
HDebug.Assert(false);
break;
}
}
Prm prm = new Prm();
prm.bonds = bonds.ToArray();
prm.angles = angles.ToArray();
prm.dihedrals = dihedrals.ToArray();
prm.impropers = impropers.ToArray();
prm.nonbondeds = nonbondeds.ToArray();
return(prm);
}
public static Dihedral[] FromFileXXX_CollectDihedrals(List <string> lines, ITextLogger logger)
{
RemoveComments(ref lines);
HDebug.Assert(lines[0].ToUpper() == "DIHEDRALS");
List <Dihedral> dihedrals = new List <Dihedral>();
foreach (string line in lines)
{
if (line.ToUpper() == "DIHEDRALS")
{
continue;
}
dihedrals.Add(Dihedral.FromString(line, logger));
}
return(dihedrals.ToArray());
}