REMARK VINA RESULT not in PDBQT output of --local_only or --score_only type of calculations

[rwxayheee]

Using the official release v1.2.5 binary (vina_1.2.5_linux_x86_64) for --local_only or --score_only type of calculations, REMARK VINA RESULT is not written to PDBQT output. Instead, summary of energy is written in log (standard output).

It would be really helpful to also have REMARK VINA RESULT in the PDBQT outputs of these calculations so that Ringtail can process the outputs.

Example inputs:
1iep_ligand.pdbqt
1iep_receptor.pdbqt

Commands:

vina_1.2.5_linux_x86_64 --ligand 1iep_ligand.pdbqt --receptor 1iep_receptor.pdbqt --out 1iep_ligand_vinaloc_out.pdbqt --autobox --local_only &> loc_out.log

Outputs:
loc_out.log

AutoDock Vina v1.2.5
#################################################################
# If you used AutoDock Vina in your work, please cite:          #
#                                                               #
# J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli  #
# AutoDock Vina 1.2.0: New Docking Methods, Expanded Force      #
# Field, and Python Bindings, J. Chem. Inf. Model. (2021)       #
# DOI 10.1021/acs.jcim.1c00203                                  #
#                                                               #
# O. Trott, A. J. Olson,                                        #
# AutoDock Vina: improving the speed and accuracy of docking    #
# with a new scoring function, efficient optimization and       #
# multithreading, J. Comp. Chem. (2010)                         #
# DOI 10.1002/jcc.21334                                         #
#                                                               #
# Please see https://github.com/ccsb-scripps/AutoDock-Vina for  #
# more information.                                             #
#################################################################

Scoring function : vina
Rigid receptor: 1iep_receptor.pdbqt
Ligand: 1iep_ligand.pdbqt
Grid center: ligand center (autobox)
Grid size  : ligand size + 4 A in each dimension (autobox)
Grid space : 0.375
Exhaustiveness: 8
CPU: 0
Verbosity: 1

Computing Vina grid ... done.
Performing local search ... done.
Estimated Free Energy of Binding   : -13.259 (kcal/mol) [=(1)+(2)+(3)-(4)]
(1) Final Intermolecular Energy    : -18.685 (kcal/mol)
    Ligand - Receptor              : -18.685 (kcal/mol)
    Ligand - Flex side chains      : 0.000 (kcal/mol)
(2) Final Total Internal Energy    : -0.354 (kcal/mol)
    Ligand                         : -0.354 (kcal/mol)
    Flex   - Receptor              : 0.000 (kcal/mol)
    Flex   - Flex side chains      : 0.000 (kcal/mol)
(3) Torsional Free Energy          : 5.426 (kcal/mol)
(4) Unbound System's Energy        : -0.354 (kcal/mol)

1iep_ligand_vinaloc_out.pdbqt

REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM      1  C1  LIG L   1      15.851  54.716  12.336  1.00  0.00     0.038 A 
ATOM      2  C2  LIG L   1      16.971  54.606  11.392  1.00  0.00    -0.029 A 
ATOM      3  C3  LIG L   1      17.944  53.575  11.612  1.00  0.00     0.007 A 
ATOM      4  C4  LIG L   1      17.819  52.672  12.730  1.00  0.00     0.024 A 
ATOM      5  C5  LIG L   1      16.731  52.774  13.646  1.00  0.00     0.035 A 
ATOM      6  C6  LIG L   1      15.743  53.819  13.429  1.00  0.00     0.047 A 
ATOM      7  C7  LIG L   1      17.151  55.541  10.174  1.00  0.00     0.045 C 
ENDROOT
BRANCH    1    8
ATOM      8  N1  LIG L   1      14.874  55.701  12.175  1.00  0.00    -0.283 N 
ATOM      9  H1  LIG L   1      13.995  55.459  11.803  1.00  0.00     0.155 HD
BRANCH    8   10
ATOM     10  C8  LIG L   1      15.127  57.016  12.535  1.00  0.00     0.220 A 
ATOM     11  C9  LIG L   1      14.302  59.243  12.716  1.00  0.00     0.077 A 
ATOM     12 C10  LIG L   1      15.565  59.695  13.224  1.00  0.00     0.048 A 
ATOM     13  N2  LIG L   1      14.132  57.915  12.392  1.00  0.00    -0.214 NA
ATOM     14 C11  LIG L   1      16.590  58.733  13.365  1.00  0.00     0.116 A 
ATOM     15  N3  LIG L   1      16.358  57.419  13.021  1.00  0.00    -0.223 NA
BRANCH   11   16
ATOM     16 C12  LIG L   1      13.123  60.141  12.507  1.00  0.00     0.019 A 
ATOM     17 C13  LIG L   1      11.915  62.341  12.760  1.00  0.00     0.020 A 
ATOM     18 C14  LIG L   1      13.078  61.516  12.989  1.00  0.00     0.013 A 
ATOM     19 C15  LIG L   1      10.802  61.769  12.047  1.00  0.00     0.111 A 
ATOM     20  N4  LIG L   1      10.857  60.445  11.586  1.00  0.00    -0.263 NA
ATOM     21 C16  LIG L   1      11.964  59.628  11.790  1.00  0.00     0.120 A 
ENDBRANCH   11   16
ENDBRANCH    8   10
ENDBRANCH    1    8
BRANCH    5   22
ATOM     22  N5  LIG L   1      16.669  51.830  14.734  1.00  0.00    -0.281 N 
ATOM     23 C17  LIG L   1      15.711  51.740  15.730  1.00  0.00     0.248 C 
ATOM     24  H2  LIG L   1      17.397  51.168  14.773  1.00  0.00     0.155 HD
ATOM     25  O1  LIG L   1      14.872  52.598  15.961  1.00  0.00    -0.270 OA
BRANCH   23   26
ATOM     26 C18  LIG L   1      15.691  50.529  16.606  1.00  0.00     0.037 A 
ATOM     27 C19  LIG L   1      14.531  50.216  17.444  1.00  0.00     0.013 A 
ATOM     28 C20  LIG L   1      16.849  49.661  16.628  1.00  0.00     0.013 A 
ATOM     29 C21  LIG L   1      14.544  49.051  18.292  1.00  0.00     0.002 A 
ATOM     30 C22  LIG L   1      16.859  48.519  17.460  1.00  0.00     0.002 A 
ATOM     31 C23  LIG L   1      15.723  48.188  18.305  1.00  0.00    -0.064 A 
BRANCH   31   32
ATOM     32 C24  LIG L   1      15.833  46.936  19.195  1.00  0.00    -0.043 C 
BRANCH   32   33
ATOM     33  N6  LIG L   1      17.084  46.774  19.996  1.00  0.00     0.380 N 
ATOM     34 C25  LIG L   1      17.279  47.953  20.918  1.00  0.00    -0.097 C 
ATOM     35 C26  LIG L   1      17.086  45.471  20.800  1.00  0.00    -0.097 C 
ATOM     36  H3  LIG L   1      17.860  46.732  19.335  1.00  0.00    -0.082 HD
ATOM     37 C27  LIG L   1      18.587  47.813  21.746  1.00  0.00    -0.098 C 
ATOM     38 C28  LIG L   1      18.411  45.307  21.614  1.00  0.00    -0.098 C 
ATOM     39  N7  LIG L   1      18.591  46.513  22.537  1.00  0.00     0.375 N 
ATOM     40 C29  LIG L   1      19.806  46.334  23.346  1.00  0.00    -0.096 C 
ATOM     41  H4  LIG L   1      17.801  46.576  23.179  1.00  0.00    -0.082 HD
ENDBRANCH   32   33
ENDBRANCH   31   32
ENDBRANCH   23   26
ENDBRANCH    5   22
TORSDOF 7

[rwxayheee]

I would like to add this to Maintenance Release, if it doesn't require too much work.