func EncodeCoords(coords *v3.Matrix, enc *json.Encoder) *Error {
c := new(Coords)
t := make([]float64, 3, 3)
for i := 0; i < coords.NVecs(); i++ {
c.Coords = coords.Row(t, i)
if err := enc.Encode(c); err != nil {
return NewError("postprocess", "chemjson.EncodeCoords", err)
}
}
return nil
}
//XYZStringWrite writes the mol Ref and the Coord coordinates in an XYZ-formatted string.
func XYZStringWrite(Coords *v3.Matrix, mol Atomer) (string, error) {
var out string
if mol.Len() != Coords.NVecs() {
return "", CError{"Ref and Coords dont have the same number of atoms", []string{"XYZStringWrite"}}
}
c := make([]float64, 3, 3)
out = fmt.Sprintf("%-4d\n\n", mol.Len())
//towrite := Coords.Arrays() //An array of array with the data in the matrix
for i := 0; i < mol.Len(); i++ {
//c := towrite[i] //coordinates for the corresponding atoms
c = Coords.Row(c, i)
temp := fmt.Sprintf("%-2s %12.6f%12.6f%12.6f \n", mol.Atom(i).Symbol, c[0], c[1], c[2])
out = strings.Join([]string{out, temp}, "")
}
return out, nil
}
//XYZStringWrite writes the mol Ref and the Coord coordinates in an XYZ-formatted string.
func XYZWrite(out io.Writer, Coords *v3.Matrix, mol Atomer) error {
iowriterError := func(err error) error {
return CError{"Failed to write in io.Writer" + err.Error(), []string{"io.Writer.Write", "XYZWrite"}}
}
if mol.Len() != Coords.NVecs() {
return CError{"Ref and Coords dont have the same number of atoms", []string{"XYZWrite"}}
}
c := make([]float64, 3, 3)
_, err := out.Write([]byte(fmt.Sprintf("%-4d\n\n", mol.Len())))
if err != nil {
return iowriterError(err)
}
//towrite := Coords.Arrays() //An array of array with the data in the matrix
for i := 0; i < mol.Len(); i++ {
//c := towrite[i] //coordinates for the corresponding atoms
c = Coords.Row(c, i)
temp := fmt.Sprintf("%-2s %12.6f%12.6f%12.6f \n", mol.Atom(i).Symbol, c[0], c[1], c[2])
_, err := out.Write([]byte(temp))
if err != nil {
return iowriterError(err)
}
}
return nil
}