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Astex Test files not found #177

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sisco0 opened this issue Jan 30, 2022 · 2 comments
Closed

Astex Test files not found #177

sisco0 opened this issue Jan 30, 2022 · 2 comments
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@sisco0
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sisco0 commented Jan 30, 2022

Describe the bug
The Makefiles for CUDA and OpenCL reference ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld for the Astex test. These paths are not found in the current repository so these tests have been disabled in #174 in cfd0a2d.

To Reproduce
Review the following lines of code for checking out the issue:

AutoDock-GPU/Makefile.Cuda

Lines 235 to 243 in 7b7d5ed

astex: odock
$(BIN_DIR)/$(TARGET) \
-ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld \
-lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt \
-nrun $(ASTEX_NRUN) \
-psize $(ASTEX_POPSIZE) \
-resnam $(ASTEX_TESTNAME) \
-gfpop 1 \
-lsmet $(ASTEX_LS)

astex: odock
$(BIN_DIR)/$(TARGET) \
-ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld \
-lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt \
-nrun $(ASTEX_NRUN) \
-psize $(ASTEX_POPSIZE) \
-resnam $(ASTEX_TESTNAME) \
-gfpop 1 \
-lsmet $(ASTEX_LS)

Expected behavior
The input files should be present in the repository somehow.

Information to help narrow down the bug

  • Which version of AutoDock-GPU are you using?
    develop branch of AutoDock-GPU (this repository)
  • Which operating system are you on?
    Ubuntu 20.10
  • As this error is referring a design error, no effort on filling runtime questions has been done.
@atillack
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@sisco0 Yes, those tests were internal tests during earlier stages of development and are going to be taken out of the Makefiles eventually.

@sisco0 sisco0 closed this as completed Jan 31, 2022
@sisco0
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sisco0 commented Jan 31, 2022

Thank you for the clarification.

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