public static HessCoarseResiIter.HessInfoCoarseResiIter GetHessCoarseResiIter_SymrcmBlockWise
(Hess.HessInfo hessinfo
, Vector[] coords
, double?symrcm_filter_blckwise_interact // null (use 1 as default)
, ILinAlg ila
, int clus_width ///= 18 | (18,500) is good for large sparse proteins
, int num_atom_merge ///= 500 | (14,400) is good for small densely packed globular proteins
, double thres_zeroblk ///= 0.001 | 0.001 could be fairly good for ssNMA (possibly for sbNMA and NMA, too)
, string[] nameToKeep
)
{
if (clus_width <= 0)
{
throw new Exception("clus_width should be > 0");
}
HessCoarseResiIter.FuncGetIdxKeepListRemv GetIdxKeepListRemv = delegate(object[] latoms, Vector[] lcoords)
{
Universe.Atom[] lunivatoms = latoms.HToType(null as Universe.Atom[]);
return(HessCoarseResiIter.GetIdxKeepListRemv_ResiCluster_SymrcmBlockWise(lunivatoms, lcoords, hessinfo.hess, clus_width, num_atom_merge, symrcm_filter_blckwise_interact, nameToKeep));
};
return(HessCoarseResiIter.GetHessCoarseResiIter
(hessinfo, coords, GetIdxKeepListRemv, ila, thres_zeroblk
, HessCoarseResiIter.IterOption.Matlab_experimental
));
}
public static HessCoarseResiIter.HessInfoCoarseResiIter GetHessCoarseResiIter_BlockWise
(Hess.HessInfo hessinfo
, Vector[] coords
, ILinAlg ila
, int clus_width ///= 18 | (18,500) is good for large sparse proteins
, int num_atom_merge ///= 500 | (14,400) is good for small densely packed globular proteins
, double thres_zeroblk ///= 0.001 | 0.001 could be fairly good for ssNMA (possibly for sbNMA and NMA, too)
, IList <Universe.Atom> keeps
, HessCoarseResiIter.IterOption iteropt
, params string[] options
)
{
if (clus_width <= 0)
{
throw new Exception("clus_width should be > 0");
}
HessCoarseResiIter.FuncGetIdxKeepListRemv GetIdxKeepListRemv = delegate(object[] latoms, Vector[] lcoords)
{
Universe.Atom[] lunivatoms = latoms.HToType(null as Universe.Atom[]);
return(HessCoarseResiIter.GetIdxKeepListRemv_ResiCluster2(lunivatoms, lcoords, clus_width, num_atom_merge, keeps));
};
return(HessCoarseResiIter.GetHessCoarseResiIter
(hessinfo, coords, GetIdxKeepListRemv, ila, thres_zeroblk
, iteropt
, options: options
));
}
public static HessCoarseResiIter.HessInfoCoarseResiIter GetHessCoarseResiIter_SymrcmAtomWise
(Hess.HessInfo hessinfo
, Vector[] coords
, ILinAlg ila
, int num_atom_merge ///= 500 | (14,400) is good for small densely packed globular proteins
, double thres_zeroblk ///= 0.001 | 0.001 could be fairly good for ssNMA (possibly for sbNMA and NMA, too)
, string[] nameToKeep
)
{
HessCoarseResiIter.FuncGetIdxKeepListRemv GetIdxKeepListRemv = delegate(object[] latoms, Vector[] lcoords)
{
Universe.Atom[] lunivatoms = latoms.HToType(null as Universe.Atom[]);
return(HessCoarseResiIter.GetIdxKeepListRemv_ResiCluster_SymrcmAtomWise(lunivatoms, lcoords, hessinfo.hess, num_atom_merge, thres_zeroblk, nameToKeep));
};
return(HessCoarseResiIter.GetHessCoarseResiIter
(hessinfo, coords, GetIdxKeepListRemv, ila, thres_zeroblk
, HessCoarseResiIter.IterOption.Matlab_experimental
));
}
public static HessCoarseResiIter.HessInfoCoarseResiIter GetHessCoarseResiIter
(Hess.HessInfo hessinfo
, Vector[] coords
, HessCoarseResiIter.FuncGetIdxKeepListRemv GetIdxKeepListRemv
, ILinAlg ila
, double thres_zeroblk = 0.001
, HessCoarseResiIter.IterOption iteropt = HessCoarseResiIter.IterOption.Matlab_experimental
, string[] options = null
)
{
return(HessCoarseResiIter.GetHessCoarseResiIter
(hessinfo: hessinfo
, coords: coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: ila
, thres_zeroblk: thres_zeroblk
, iteropt: iteropt
, options: options
));
}
