public static Tuple <double, double, double[]> GetQuality
(string pathcache
, Universe univ
, Func <Hess.HessInfo> GetHessInfo
, double GetHessCoarseResiIter_thres_zeroblk
)
{
if (HFile.Exists(pathcache) == false)
{
double corr = double.NaN;
double wovlp = double.NaN;
double[] ovlps = new double[]
{
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
};
try
{
Hess.HessInfo hessinfo = GetHessInfo();
Mode[] camodes_orig;
{
int[] idxca = (hessinfo.atoms as Universe.Atom[]).ListPdbAtomName(true).HIdxEqual("CA");
Matrix cahess = Hess.GetHessCoarseBlkmat(hessinfo.hess, idxca, "inv");
Mode[] lcamodes = Hess.GetModesFromHess(cahess, la);
var camodes_nzero_zero = lcamodes.SeparateTolerants();
if (bool.Parse("false"))
{
camodes_nzero_zero = lcamodes.SeparateTolerantsByCountSigned(6);
} /// manually fix 3LKY, 4EDL
if (camodes_nzero_zero.Item2.Length != 6)
{
throw new HException("# zero-eigval != 6");
}
camodes_orig = camodes_nzero_zero.Item1;
}
GC.Collect();
Vector cabfactor_orig = camodes_orig.GetBFactor().ToArray();
Mode[] camodes_iter;
{
var cahess = Hess.GetHessCoarseResiIter_BlockWise(hessinfo, univ.GetCoords(), la, 18, 500, GetHessCoarseResiIter_thres_zeroblk);
Mode[] lcamodes = Hess.GetModesFromHess(cahess.hess, la);
var camodes_nzero_zero = lcamodes.SeparateTolerantsByCountSigned(6);
if (camodes_nzero_zero.Item2.Length != 6)
{
throw new HException("# zero-eigval != 6");
}
camodes_iter = camodes_nzero_zero.Item1;
}
GC.Collect();
Vector cabfactor_iter = camodes_iter.GetBFactor().ToArray();
corr = HBioinfo.BFactor.Corr(cabfactor_orig, cabfactor_iter);
var lwovlp = HBioinfo.OverlapWeightedByEigval(camodes_orig, camodes_iter, la, false, "corresponding index");
wovlp = lwovlp.woverlap;
ovlps = new double[]
{
lwovlp.overlaps[0], lwovlp.overlaps[1], lwovlp.overlaps[2], lwovlp.overlaps[3], lwovlp.overlaps[4],
lwovlp.overlaps[5], lwovlp.overlaps[6], lwovlp.overlaps[7], lwovlp.overlaps[8], lwovlp.overlaps[9],
};
}
catch (Exception e)
{
if (e.Message != "# zero-eigval != 6")
{
throw;
}
}
HSerialize.SerializeText(pathcache, new double[]
{ corr, wovlp,
ovlps[0], ovlps[1], ovlps[2], ovlps[3], ovlps[4],
ovlps[5], ovlps[6], ovlps[7], ovlps[8], ovlps[9], });
}
{
double[] buff;
HSerialize.DeserializeText(pathcache, out buff);
double corr = buff[0];
double wovlp = buff[1];
double[] ovlps = new double[] { buff[2], buff[3], buff[4], buff[5], buff[6]
, buff[7], buff[8], buff[9], buff[10], buff[11] };
if (double.IsNaN(corr))
{
HDebug.Assert(false);
}
return(new Tuple <double, double, double[]>(corr, wovlp, ovlps));
}
}
public static Quality GetQuality
(string pathcache
, Universe univ
, Func <Hess.HessInfo> GetHessInfo
, double GetHessCoarseResiIter_thres_zeroblk
)
{
double corr = double.NaN;
double wovlp = double.NaN;
double sparsityall = double.NaN;
double sparsityca = double.NaN;
double[] ovlps = new double[]
{
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
};
double[] eigvals = new double[]
{
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
double.NaN, double.NaN, double.NaN, double.NaN, double.NaN,
};
try
{
Hess.HessInfo hessinfo = GetHessInfo();
double lsparsityall = 1 - hessinfo.hess.RatioUsedBlocks;
Mode[] camodes_orig;
{
int[] idxca = (hessinfo.atoms as Universe.Atom[]).ListPdbAtomName(true).HIdxEqual("CA");
HessMatrix cahess = Hess.GetHessCoarseBlkmat(hessinfo.hess, idxca, "inv");
Mode[] lcamodes = Hess.GetModesFromHess(cahess, la);
var camodes_nzero_zero = lcamodes.SeparateTolerants();
if (bool.Parse("false"))
{
camodes_nzero_zero = lcamodes.SeparateTolerantsByCountSigned(6);
} /// manually fix 3LKY, 4EDL
if (camodes_nzero_zero.Item2.Length != 6)
{
throw new HException("# zero-eigval != 6");
}
camodes_orig = camodes_nzero_zero.Item1;
}
GC.Collect();
Vector cabfactor_orig = camodes_orig.GetBFactor().ToArray();
double lsparsityca;
Mode[] camodes_iter;
Mode[] camodes;
{
var coords = univ.GetCoords();
var cahess = Hess.GetHessCoarseResiIter_BlockWise(hessinfo, coords, la, 18, 500, GetHessCoarseResiIter_thres_zeroblk);
lsparsityca = 1 - cahess.hess.RatioUsedBlocks;
camodes = Hess.GetModesFromHess(cahess.hess, la);
var camodes_nzero_zero = camodes.SeparateTolerantsByCountSigned(6);
if (camodes_nzero_zero.Item2.Length != 6)
{
throw new HException("# zero-eigval != 6");
}
camodes_iter = camodes_nzero_zero.Item1;
}
GC.Collect();
Vector cabfactor_iter = camodes_iter.GetBFactor().ToArray();
corr = HBioinfo.BFactor.Corr(cabfactor_orig, cabfactor_iter);
var lwovlp = HBioinfo.OverlapWeightedByEigval(camodes_orig, camodes_iter, la, false, "corresponding index");
wovlp = lwovlp.woverlap;
sparsityall = lsparsityall;
sparsityca = lsparsityca;
ovlps = new double[]
{
lwovlp.overlaps[0], lwovlp.overlaps[1], lwovlp.overlaps[2], lwovlp.overlaps[3], lwovlp.overlaps[4],
lwovlp.overlaps[5], lwovlp.overlaps[6], lwovlp.overlaps[7], lwovlp.overlaps[8], lwovlp.overlaps[9],
};
eigvals = new double[]
{
camodes[0].eigval, camodes[1].eigval, camodes[2].eigval, camodes[3].eigval, camodes[4].eigval,
camodes[5].eigval, camodes[6].eigval, camodes[7].eigval, camodes[8].eigval, camodes[9].eigval,
};
}
catch (Exception e)
{
if (e.Message != "# zero-eigval != 6")
{
throw;
}
}
return(new Quality
{
corr = corr,
wovlp = wovlp,
sparsity_all = sparsityall,
sparsity_ca = sparsityca,
ovlps = ovlps,
eigvals = eigvals,
});
}