Open Fravadona opened 4 years ago
Hi Fravadona, Thank you for your work, this is a really valuable contribution that seems to fix many problems other users already reported! Unfortunately, I am tied up in some other tasks at the moment and won't be able to look at this in much detail for the next two weeks. Over the holidays I'll hopefully have some time to integrate your fixes (and the enhancements in #23) into CHAP. I totally appreciate your help on this project! Best wishes!
Hi Inniag,
When trying to install CHAP on CentOS 7 linux (with GROMACS 2018.8, Intel Compilers 2018.3 and Intel MKL 2018.3) I had to fix a few issues and bugs for making it work correctly.
1) The first problem was during compilation because the C++11 standard doesn't like implicit "narrowing conversions" (and the Intel compilers fail because of that); an obvious fix is to cast the conversions explicitly, here's the patch:
2) The second problem cropped up during the execution of the annotation examples. The JSON "stream_" temporary files were incorrectly generated (empty) thus aborting the job. In the code I found that the file is opened in appending READ mode instead of appending WRITE mode; here's the patch:
3) The last problem was more tricky to debug and I'm not very sure about the correctness of my fix. It seams to be a rounding problem during the generation of the Wavefront Object file because the values were very close to zero but negatives and thus didn't pass the sanity check. My fix is to do the scaling with "double" instead of "real"; here's the patch:
That is all for the bug fixes, Cheers.
PS: patch file with all the previous fixes inside : version_0_9_1_fixes.patch.txt