예제 #1
0
파일: json.go 프로젝트: rmera/gochem
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
}
예제 #2
0
파일: files.go 프로젝트: rmera/gochem
//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
}
예제 #3
0
파일: files.go 프로젝트: rmera/gochem
//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
}