Versions in this module Expand all Collapse all v0 v0.7.1 Apr 3, 2024 v0.7.0 Feb 18, 2024 Changes in this version + func ConcMolRDF(traj chem.ConcTraj, mol *chem.Molecule, refindexes []int, residues []string, ...) ([]float64, []float64, error) + func EllipsoidAxes(coords *v3.Matrix, epsilon float64, mol ...chem.Masser) ([]float64, error) + func FrameUMolCRDF(coord *v3.Matrix, mol chem.Atomer, refindexes []int, residues []string, ...) []float64 + func FrameUMolSQRDF(coord *v3.Matrix, mol chem.Atomer, refindexes []int, residues []string, ...) ([]float64, []float64) + func MDFFromCDF(ret []float64, framesread int, A, B, step float64) ([]float64, []float64, error) + func MolRDF(traj chem.Traj, mol *chem.Molecule, refindexes []int, residues []string, ...) ([]float64, []float64, error) + func MolShortestDist(test, ref *v3.Matrix) float64 + func SQRDF2RSDF(avs, sqavs []float64, framesread int, step float64) []float64 + type MolDistList []*molDist + func DistRank(coord *v3.Matrix, mol chem.Atomer, refindexes []int, residues []string, ...) MolDistList + func (M MolDistList) AtomIDs(mol chem.Atomer) []int + func (M MolDistList) Data() ([]int, []float64) + func (M MolDistList) Distance(i int) float64 + func (M MolDistList) Distances() []float64 + func (M MolDistList) Len() int + func (M MolDistList) Less(i, j int) bool + func (M MolDistList) Merge(list ...MolDistList) + func (M MolDistList) MolID(i int) int + func (M MolDistList) MolIDs() []int + func (M MolDistList) String() string + func (M MolDistList) Swap(i, j int) + type Options struct + func DefaultOptions() *Options + func (r *Options) COM(com ...bool) bool + func (r *Options) Cpus(cpus ...int) int + func (r *Options) End(end ...float64) float64 + func (r *Options) Skip(skip ...int) int + func (r *Options) Step(step ...float64) float64
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