write.pdb print segment left-justified

Dear developers

We noticed a bug in the write.pdb function when the flag print.segid is TRUE. According to the PDB format guide the segments should be left justified, but in the original function they are right justified.

We fixed the problem by copying the write.pdb function and replacing the following lines (128 to 131):

    format <- "%-6s%5s  %-3s%1s%-4s%1s%4s%1s%3s%8.3f%8.3f%8.3f%6.2f%6.2f%6s%4s%2s%2s"
    if (nchar(elety) > 3) {
        format <- "%-6s%5s %-4s%1s%-4s%1s%4s%1s%3s%8.3f%8.3f%8.3f%6.2f%6.2f%6s%4s%2s%2s"
    }

by:

    format <- "%-6s%5s  %-3s%1s%-4s%1s%4s%1s%3s%8.3f%8.3f%8.3f%6.2f%6.2f%6s%-4s%2s%2s"
    if (nchar(elety) > 3) {
        format <- "%-6s%5s %-4s%1s%-4s%1s%4s%1s%3s%8.3f%8.3f%8.3f%6.2f%6.2f%6s%-4s%2s%2s"
    }

We believe this could be easily changed in the next version of bio3d.

cheers

Mauricio Costa and Leo Bastos

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