TM-align: web port + matrix-based superimposition

[mauro]

Dear Zhang Lab,

I have made a simple port of TM-align to wasm for use in a web application.

Among minor changes, I have simply converted the file2chain code as follows:

Code: Select all

    
    string2chainlist(chain1_list, "1", "", "");
    string2chainlist(chain2_list, "2", "", "");

    /* loop over file names */
    for (i = 0; i < chain1_list.size(); i++)
    {
        /* parse chain 1 */
        // xname = chain1_list[i];
        xchainnum = get_PDB_lines_from_string(pdb1, PDB_lines1, chainID_list1,
                                              mol_vec1, ter_opt, infmt1_opt, atom_opt, split_opt, het_opt);

Where pdb1 is a string containing the first file, and pdb2 the second file.

I am outputting matrices, and they are the same I obtain for the same files when running the original program on command line.

However I am unable to reproduce the alignments seen on the web server. I have tried several combinations of parameters, and when transforming my geometries using the provided matrix and functions, I get occasional distortions, and generally can't produce the same output as seen online.

Please advise.

Thanks.

[mauro]

Nevermind. I was simply passing my input PDBs in the wrong order.