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 )); }