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using System;
using System.Runtime.InteropServices;
namespace indigo
{
public class MangoIndex
{
public const int COUNTED_ELEMENTS_COUNT = 6;
public float mass;
public byte[] cmf;
public byte[] xyz;
public string gross, counted_elements_str;
public byte[] fingerprint;
public string fingerprint_sim_str;
public int sim_fp_bits_count;
public MoleculeHash hash;
public bool readPrepared (out int id)
{
IntPtr cmf_ptr, xyz_ptr, fingerprint_ptr;
int cmf_buf_len, xyz_buf_len, fingerprint_buf_len;
IntPtr gross_str, counter_elements_str, fingerprint_sim_str_ptr;
int ret = BingoCore.lib.mangoIndexReadPreparedMolecule(out id,
out cmf_ptr, out cmf_buf_len, out xyz_ptr, out xyz_buf_len,
out gross_str, out counter_elements_str,
out fingerprint_ptr, out fingerprint_buf_len,
out fingerprint_sim_str_ptr, out mass, out sim_fp_bits_count);
if (ret == -2)
throw new Exception(BingoCore.lib.bingoGetError());
if (ret == -1)
return false;
cmf = new byte[cmf_buf_len];
xyz = new byte[xyz_buf_len];
fingerprint = new byte[fingerprint_buf_len];
Marshal.Copy(cmf_ptr, cmf, 0, cmf_buf_len);
if (xyz_ptr != IntPtr.Zero)
Marshal.Copy(xyz_ptr, xyz, 0, xyz_buf_len);
Marshal.Copy(fingerprint_ptr, fingerprint, 0, fingerprint_buf_len);
gross = Marshal.PtrToStringAnsi(gross_str);
counted_elements_str = Marshal.PtrToStringAnsi(counter_elements_str);
fingerprint_sim_str = Marshal.PtrToStringAnsi(fingerprint_sim_str_ptr);
// Get each hash element
hash = new MoleculeHash();
hash.elements.Clear();
int hash_count, tmp;
BingoCore.lib.mangoGetHash(true, -1, out hash_count, out tmp);
for (int i = 0; i < hash_count; i++)
{
MoleculeHashElement elem = new MoleculeHashElement();
BingoCore.lib.mangoGetHash(true, i, out elem.count, out elem.hash);
hash.elements.Add(elem);
}
return true;
}
}
}
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