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akiyamalab / restretto

REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments
MIT License
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Error message when the config file is not found is wrong #13

Closed keisuke-yanagisawa closed 1 year ago

keisuke-yanagisawa commented 1 year ago

@JudeBetow reported the weird error message: opening grid file failed:testdata/testdata.in.

https://github.com/akiyamalab/restretto/blob/master/src/infile_reader.cc#L14

The error message should be opening config file failed: testdata/testdata.in.

JudeBetow commented 1 year ago

I corrected testdata.in to testgrid.in as suggested, but when I relaunch the code ./atomgrid-gen testdata/testgrid.in I receive the following as message:

failed to open: testdata/2HU4_A_r.pdbqt Aborted

keisuke-yanagisawa commented 1 year ago

Ah, yes I understand, but I separate the point should be fixed into two parts: error message and error itself.

keisuke-yanagisawa commented 1 year ago

The error message has been now fixed.

I corrected testdata.in to testgrid.in as suggested, but when I relaunch the code ./atomgrid-gen testdata/testgrid.in I receive the following as message:

failed to open: testdata/2HU4_A_r.pdbqt Aborted

This issue is being investigated at #12 now, and thus, this issue is now closed.