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pastis to pdb script w/ test cases #88

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pastis to pdb script w/ test cases #88

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97819e2
pastis to pdb script as well as test cases
Feb 8, 2021
8bda625
fixed some comments
Feb 17, 2021
5d0923c
fixed test pdb script
Feb 28, 2021
6e1de3b
fixed the scripts
Feb 28, 2021
5a28f72
added rmsd to install
Feb 28, 2021
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2 changes: 1 addition & 1 deletion build_tools/travis/install.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,7 @@ else
pip install --upgrade autograd
fi


pip install rmsd
pip install cython


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7 changes: 7 additions & 0 deletions build_tools/travis/test_script.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -32,12 +32,19 @@ run_tests() {

}

run_pastis_to_pdb_tests() {
pushd examples/test_pastis_to_pdb
bash launch_tests.sh
popd
}

if [[ "$RUN_FLAKE8" == "true" ]]; then
source build_tools/travis/flake8_diff.sh
fi

if [[ "$SKIP_TESTS" != "true" ]]; then
run_tests
run_pastis_to_pdb_tests
fi

if [[ "$BUILD_DOC" == "true" ]] ; then
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23 changes: 23 additions & 0 deletions examples/test_pastis_to_pdb/launch_tests.sh
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
# Test conversion script

# Haploid, no interpolate
python pastis_to_pdb.py --input_file test_script/haploid.coords --output_file test_script/test1.pdb --interpolate 0 --ploidy 1

python test_script.py --pastis_coords_file test_script/haploid.coords --pdb_file test_script/test1.pdb --interpolate 0 --ploidy 1

# Haploid, interpolate
python pastis_to_pdb.py --input_file test_script/haploid.coords --output_file test_script/test1.pdb --interpolate 1 --ploidy 1

python test_script.py --pastis_coords_file test_script/haploid.coords --pdb_file test_script/test1.pdb --interpolate 1 --ploidy 1

# Diploid, no interpolate
python pastis_to_pdb.py --input_file test_script/diploid.coords --output_file test_script/test1.pdb --interpolate 0 --ploidy 2

python test_script.py --pastis_coords_file test_script/diploid.coords --pdb_file test_script/test1.pdb --interpolate 0 --ploidy 2

# Diploid, interpolate
python pastis_to_pdb.py --input_file test_script/diploid.coords --output_file test_script/test1.pdb --interpolate 1 --ploidy 2 --bed_file test_script/counts.bed

python test_script.py --pastis_coords_file test_script/diploid.coords --pdb_file test_script/test1.pdb --interpolate 1 --ploidy 2

rm test_script/test1.pdb
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