error compiling with gromacs 2023

[ayeshafatma]

Dear Mr. Kumar.

Thank you for creating the tool.

I have gromacs 2023 on my machine. I am trying to compile the do_x3dna. it gives me this error ............................... In file included from /home/ayesha/do_x3dna/src/do_x3dna.cpp:46: /home/ayesha/gromacs-2023/src/gromacs/commandline/filenm.h:48:10: fatal error: gromacs/fileio/filetypes.h: No such file or directory 48 | #include "gromacs/fileio/filetypes.h" | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ compilation terminated. make[2]: *** [src/CMakeFiles/do_x3dna.dir/build.make:76: src/CMakeFiles/do_x3dna.dir/do_x3dna.cpp.o] Error 1 make[1]: *** [CMakeFiles/Makefile2:98: src/CMakeFiles/do_x3dna.dir/all] Error 2 make: *** [Makefile:136: all] Error 2 ......................................................................................

I checked the paths of the mentioned files' they appear correct and the files are also there in the folders.

How can i remove the error?

Thank you

Best

Ayesha Fatima

Turkey

[aozalevsky]

I can confirm the issue. I managed to compile the project after manually adding a couple of paths as CXXFLAGS.

Here is the command that worked for me:

CXXFLAGS='-I/home/arthur/Downloads/gromacs-2023.4/api/legacy/include -I/home/arthur/Downloads/gromacs-2023.4/build/api/legacy/include' cmake ..  -DGMX_PATH=/home/arthur/progs/gmx-2023.4-single-openmp-gpu -DGMX_SRC=/home/arthur/Downloads/gromacs-2023.4 -DCMAKE_INSTALL_PREFIX=/home/arthur/progs/do_3dna_2023.4

Please note that gromacs/fileio/filetypes.h are located in the api/legacy/include dir, while gromacs/libgromacs_export.h (that was a second error) is dynamically generated and available only in build directory build/api/legacy/include

[rjdkmr]

Now binary executable are available for download and there is no need to compile and install.