public static void Main
(string[] args
, string[] hesstypes
, double[] threszeroblks
)
{
string cachebase = @"K:\cache\CoarseGraining-20150111\proteins-177\";
string lockbase = cachebase + @"lock\"; if (HDirectory.Exists(lockbase) == false)
{
HDirectory.CreateDirectory(lockbase);
}
Dictionary <string, List <Tuple <double, double, double[]> > > data = new Dictionary <string, List <Tuple <double, double, double[]> > >();
foreach (string pdbid in pdbids)
{
if (locks.ContainsKey(pdbid) == false)
{
var filelock = HFile.LockFile(lockbase + pdbid);
if (filelock == null)
{
System.Console.WriteLine("{0} is locked", pdbid);
continue;
}
locks.Add(pdbid, filelock);
}
string pathbase = cachebase + pdbid + @"\";
// load univ
var pdb0 = Pdb.FromFile(pathbase + "xry-struc.pdb");
var xyz0 = Tinker.Xyz.FromFile(pathbase + "xry-struc.xyz", false);
var xyz1 = Tinker.Xyz.FromFile(pathbase + "min-struc-charmm22.xyz", false);
var prm = Tinker.Prm.FromFile(cachebase + "charmm22.prm");
if (HFile.Exists(pathbase + "min-struc-charmm22-screened.xyz") == false)
{
var newton = Tinker.Run.Newton
(xyz1, prm, tempbase
, null // copytemp
, "A 0.0001" // param
, null // atomsToFix
, false
, "CUTOFF 9", "TAPER"
);
newton.minxyz.ToFile(pathbase + "min-struc-charmm22-screened.xyz", false);
}
var xyz2 = Tinker.Xyz.FromFile(pathbase + "min-struc-charmm22-screened.xyz", false);
Universe univ = Universe.BuilderTinker.Build(xyz1, prm, pdb0, xyz0, 0.001);
Universe univ_scrn = Universe.BuilderTinker.Build(xyz2, prm, pdb0, xyz0, 0.001);
if (HDebug.IsDebuggerAttached)
{
var grad = Tinker.Run.Testgrad(xyz1, prm, tempbase);
var forc = grad.anlyts.GetForces(xyz1.atoms);
var mforc = forc.Dist().Max();
HDebug.Assert(mforc < 0.1);
grad = Tinker.Run.Testgrad(xyz2, prm, tempbase, new string[] { "CUTOFF 9", "TAPER" }
, optOutSource: null
);
forc = grad.anlyts.GetForces(xyz1.atoms);
mforc = forc.Dist().Max();
HDebug.Assert(mforc < 0.1);
}
System.Console.Write(pdbid + " : ");
foreach (string hesstype in hesstypes)
{
foreach (double threszeroblk in threszeroblks)
{
double GetHessCoarseResiIter_thres_zeroblk = threszeroblk;
Tuple <double, double, double[]> corr_wovlp_ovlps = GetQuality(pathbase, univ, univ_scrn, hesstype, GetHessCoarseResiIter_thres_zeroblk);
if (corr_wovlp_ovlps == null)
{
System.Console.Write(hesstype + "(Unknown exception ), ");
continue;
}
System.Console.Write(hesstype + "(");
System.Console.Write("thod " + threszeroblk + " : ");
System.Console.Write("corr {0,6:0.0000}, ", corr_wovlp_ovlps.Item1);
System.Console.Write("wovlp {0,6:0.0000} : ", corr_wovlp_ovlps.Item2);
System.Console.Write("{0}), ", corr_wovlp_ovlps.Item3.HToStringSeparated("{0,4:0.00}", ","));
string datakey = hesstype + "-" + threszeroblk;
if (data.ContainsKey(datakey) == false)
{
data.Add(datakey, new List <Tuple <double, double, double[]> >());
}
data[datakey].Add(corr_wovlp_ovlps);
}
}
System.Console.WriteLine();
}
System.Console.WriteLine("=================================================================================================");
System.Console.Write("avg : ");
foreach (string hesstype in hesstypes)
{
foreach (double threszeroblk in threszeroblks)
{
string datakey = hesstype + "-" + threszeroblk;
List <Tuple <double, double, double[]> > datai = data[datakey];
double[] lst_corr = datai.HListItem1().ToArray();
double[] lst_wovlp = datai.HListItem2().ToArray();
double[][] lst_ovlps = datai.HListItem3().ToArray();
double corr = lst_corr.HRemoveAll(double.NaN).Average();
double wovlp = lst_wovlp.HRemoveAll(double.NaN).Average();
double[] ovlps = new double[10];
for (int i = 0; i < 10; i++)
{
double[] lst_ovlpsi = new double[lst_ovlps.Length];
for (int j = 0; j < lst_ovlps.Length; j++)
{
lst_ovlpsi[j] = lst_ovlps[j][i];
}
ovlps[i] = lst_ovlpsi.HRemoveAll(double.NaN).Average();
}
System.Console.Write(hesstype + "(");
System.Console.Write("thod " + threszeroblk + " : ");
System.Console.Write("corr {0,6:0.0000}, ", corr);
System.Console.Write("wovlp {0,6:0.0000} : ", wovlp);
System.Console.Write("{0}), ", ovlps.HToStringSeparated("{0,4:0.00}", ","));
}
}
System.Console.WriteLine();
System.Console.Write("min : ");
foreach (string hesstype in hesstypes)
{
foreach (double threszeroblk in threszeroblks)
{
string datakey = hesstype + "-" + threszeroblk;
List <Tuple <double, double, double[]> > datai = data[datakey];
double[] lst_corr = datai.HListItem1().ToArray();
double[] lst_wovlp = datai.HListItem2().ToArray();
double[][] lst_ovlps = datai.HListItem3().ToArray();
double corr = lst_corr.HRemoveAll(double.NaN).Min();
double wovlp = lst_wovlp.HRemoveAll(double.NaN).Min();
double[] ovlps = new double[10];
for (int i = 0; i < 10; i++)
{
double[] lst_ovlpsi = new double[lst_ovlps.Length];
for (int j = 0; j < lst_ovlps.Length; j++)
{
lst_ovlpsi[j] = lst_ovlps[j][i];
}
ovlps[i] = lst_ovlpsi.HRemoveAll(double.NaN).Min();
}
System.Console.Write(hesstype + "(");
System.Console.Write("thod " + threszeroblk + " : ");
System.Console.Write("corr {0,6:0.0000}, ", corr);
System.Console.Write("wovlp {0,6:0.0000} : ", wovlp);
System.Console.Write("{0}), ", ovlps.HToStringSeparated("{0,4:0.00}", ","));
}
}
System.Console.WriteLine();
System.Console.Write("#miss: ");
foreach (string hesstype in hesstypes)
{
foreach (double threszeroblk in threszeroblks)
{
string datakey = hesstype + "-" + threszeroblk;
List <Tuple <double, double, double[]> > datai = data[datakey];
double[] lst_corr = datai.HListItem1().ToArray();
double[] lst_wovlp = datai.HListItem2().ToArray();
double[][] lst_ovlps = datai.HListItem3().ToArray();
int cnt_corr = lst_corr.Length - lst_corr.HRemoveAll(double.NaN).Length;
int cnt_wovlp = lst_wovlp.Length - lst_wovlp.HRemoveAll(double.NaN).Length;
int[] cnt_ovlps = new int[10];
for (int i = 0; i < 10; i++)
{
double[] lst_ovlpsi = new double[lst_ovlps.Length];
for (int j = 0; j < lst_ovlps.Length; j++)
{
lst_ovlpsi[j] = lst_ovlps[j][i];
}
cnt_ovlps[i] = lst_ovlpsi.Length - lst_ovlpsi.HRemoveAll(double.NaN).Length;
}
System.Console.Write(hesstype + "(");
System.Console.Write("thod " + threszeroblk + " : ");
System.Console.Write("corr {0,6}, ", cnt_corr);
System.Console.Write("wovlp {0,6} : ", cnt_wovlp);
System.Console.Write("{0}), ", cnt_ovlps.HToStringSeparated("{0,4}", ","));
}
}
System.Console.WriteLine();
}
