chemjson

type Atom struct {
	A      *chem.Atom
	Coords []float64
	Bfac   float64
}

type Coords struct {
	Coords []float64
}

type Error struct {
	IsError       bool //If this is false (no error) all the other fields will be at their zero-values.
	InOptions     bool //If error, was it in parsing the options?
	InSelections  bool //Was it in parsing selections?
	InProcess     bool
	InPostProcess bool   //was it in preparing the output?
	Selection     string //Which selection?
	State         int    //Which state of it?
	Atom          int
	Function      string //which go function gave the error
	Message       string //the error itself
	// contains filtered or unexported fields
}

type Info struct {
	Molecules         int
	Bfactors          bool
	SS                bool
	FramesPerMolecule []int
	AtomsPerMolecule  []int
	FloatInfo         [][]float64
	StringInfo        [][]string
	IntInfo           [][]int
	BoolInfo          [][]bool
	Energies          []float64
}

type Options struct {
	SelNames      []string
	AtomsPerSel   []int //Knowing in advance makes memory allocation more efficient
	StatesPerSel  []int //How many snapshots a traj has?
	StringOptions [][]string
	IntOptions    [][]int
	BoolOptions   [][]bool
	FloatOptions  [][]float64
}