Versions in this module Expand all Collapse all v0 v0.7.1 Apr 3, 2024 v0.7.0 Feb 18, 2024 v0.6.3 Nov 2, 2021 v0.6.1 Mar 8, 2021 v0.6.0 Mar 6, 2021 v0.5.0 Mar 27, 2020 Changes in this version + func DecodeOptions(stdin *bufio.Reader) (*Options, *Error) + type Atom struct + A *chem.Atom + Bfac float64 + Coords []float64 + type Coords struct + Coords []float64 + type Error struct + Atom int + Function string + InOptions bool + InPostProcess bool + InProcess bool + InSelections bool + IsError bool + Message string + Selection string + State int + func DecodeCoords(stream *bufio.Reader, atomnumber int) (*v3.Matrix, *Error) + func DecodeMolecule(stream *bufio.Reader, atomnumber, frames int) (*chem.Topology, []*v3.Matrix, *Error) + func EncodeAtoms(mol chem.Atomer, enc *json.Encoder) *Error + func EncodeCoords(coords *v3.Matrix, enc *json.Encoder) *Error + func NewError(where, function string, err error) *Error + func SendMolecule(mol chem.Atomer, coordset, bfactors []*v3.Matrix, ss [][]string, out io.Writer) *Error + func (J *Error) Error() string + func (J *Error) Marshal() []byte + func (err Error) Decorate(dec string) []string + type Info struct + AtomsPerMolecule []int + Bfactors bool + BoolInfo [][]bool + Energies []float64 + FloatInfo [][]float64 + FramesPerMolecule []int + IntInfo [][]int + Molecules int + SS bool + StringInfo [][]string + func (J *Info) Send(out io.Writer) *Error + type Options struct + AtomsPerSel []int + BoolOptions [][]bool + FloatOptions [][]float64 + IntOptions [][]int + SelNames []string + StatesPerSel []int + StringOptions [][]string
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