コード例 #1
0
        //functions for making openbabel easier to work with, adding functionality that isn't in the api(also adding functionality that is in the regular api, but isn't in the C# api), and functions that make debugging less of a pain
        //this is in a partial class for now, but it would be pretty useful as a library

        #region functions for converting double arrays to their openbabel counterparts and vice versa

        public static double[] obvec2dubs(OBVector3 a)
        {
            //turns a horrible obvector into a very nice double array

            double[] b = { a.GetX(), a.GetY(), a.GetZ() };
            return(b);
        }
コード例 #2
0
        public static double atomdist(OBAtom a0, OBAtom a1)
        {
            OBVector3 disp = OBVector3.Sub(a0.GetVector(), a1.GetVector());
            double    x    = disp.GetX();
            double    y    = disp.GetY();
            double    z    = disp.GetZ();
            double    dist = Math.Sqrt(x * x + y * y + z * z);

            return(dist);
        }