Closed atillack closed 5 months ago
I noticed now that #233 introduced a behavior change: --resnam
can't be used to specify an output filename, it specifies an output directory. Was this intended?
Before #233, the following would write files result.dlg
and result.xml
.
$ ./autodock_gpu_128wi-5f73e1b -M rec.maps.fld -L 09N_ideal.pdbqt -N result
AutoDock-GPU version: v1.5.3-61-g5f73e1b6a5ea32fcd87c5c5506ba8c137f2df4b8
Running 1 docking calculation
Kernel source used for development: ./device/calcenergy.cl
Kernel string used for building: ./host/inc/stringify.h
Kernel compilation flags: -I ./device -I ./common -DN128WI -cl-mad-enable
OpenCL device: NVIDIA RTX A5000
(Thread 30 is setting up Job #1)
Error: Specified directory "result" for output files with `--resnam` does not exist.
@diogomart Thanks for finding it, that's a regression. I'll add a fix for it soon.
Run a simple test with two ligands in a folder and it works as expected. Thanks! :+1:
@althea-hansel @diogomart Thank you! Merging.
The PR allows one to specify a directory with pdbqt files to create a file list with the
--filelist, -B
command line argument.If a grid file (with receptor pdbqt) and/or a flexible residue pdbqt are specified both are automatically excluded should they be contained in the specified directory.
In order to be as cross-platform as possible, this PR switches compilation from C++11 to C++17 standard as filesystem functions were excruciating before that. This will exclude some by now ancient compilers (i.e. GCC < 5.0.0) so once the PR is merged we should increase the version number.