public static MixHessInfo GetHessMixSbNMA(Universe univ, IList <Vector> coords, ILinAlg la
, IList <ResInfo> lstResAllAtom, double nbondMaxDist, out string errmsg
, bool bGetIntmInfo, string strBkbnReso
)
{
// nbondMaxDist = double.PositiveInfinity
MixModel.FnGetHess GetHess = delegate(Universe luniv, IList <Vector> lcoords, int[] idxAll, int[] idxBuffer, int[] idxCoarse, int[] idxBackbone)
{
var hessinfo = Hess.GetHessSbNMA(luniv, lcoords, nbondMaxDist);
return(hessinfo);
};
return(MixModel.GetHessMixModel(univ, coords, la, lstResAllAtom, GetHess, out errmsg, bGetIntmInfo, strBkbnReso));
}
public static Tuple <double, double, double[]> GetQuality
(string pathbase
, Universe univ
, Universe univ_scrn
, string hesstype
, double GetHessCoarseResiIter_thres_zeroblk
)
{
Universe luniv;
Func <Hess.HessInfo> GetHessInfo;
switch (hesstype)
{
case "NMA": luniv = univ; GetHessInfo = delegate() { return(Hess.GetHessNMA(luniv, luniv.GetCoords(), tempbase, 16)); }; break;
case "scrnNMA": luniv = univ_scrn; GetHessInfo = delegate() { return(Hess.GetHessNMA(luniv, luniv.GetCoords(), tempbase, 16, "CUTOFF 9", "TAPER")); }; break;
case "sbNMA": luniv = univ; GetHessInfo = delegate() { return(Hess.GetHessSbNMA(luniv, luniv.GetCoords(), double.PositiveInfinity)); }; break;
case "ssNMA": luniv = univ; GetHessInfo = delegate() { return(Hess.GetHessSsNMA(luniv, luniv.GetCoords(), double.PositiveInfinity)); }; break;
case "eANM": luniv = univ; GetHessInfo = delegate() { return(Hess.GetHessEAnm(luniv, luniv.GetCoords())); }; break;
case "AA-ANM": luniv = univ; GetHessInfo = delegate() { return(Hess.GetHessAnm(luniv, luniv.GetCoords(), 4.5)); }; break;
default:
throw new HException();
}
string pathcache = pathbase + string.Format("{0}.{1}.txt", hesstype, GetHessCoarseResiIter_thres_zeroblk);
Tuple <double, double, double[]> corr_wovlp_ovlps;
try
{
corr_wovlp_ovlps = GetQuality(pathcache, luniv, GetHessInfo, GetHessCoarseResiIter_thres_zeroblk);
return(corr_wovlp_ovlps);
}
catch
{
return(null);
}
}
