Liubov Chuprikova pushed to branch master at Debian Med / autodock-vina
Commits: b99652e5 by Liubov Chuprikova at 2018-07-07T15:38:45+03:00 Add autopkgtest - - - - - 9 changed files: - + debian/README.test - debian/changelog - debian/copyright - + debian/docs - + debian/tests/control - + debian/tests/run-unit-test - + debian/tests/test-data/conf.txt - + debian/tests/test-data/ligand.pdbqt - + debian/tests/test-data/protein.pdbqt Changes: ===================================== debian/README.test ===================================== --- /dev/null +++ b/debian/README.test @@ -0,0 +1,8 @@ +Notes on how this package can be tested. +_______________________________________ + +This package can be tested by execution + + sh run-unit-test + +in order to confirm its integrity. ===================================== debian/changelog ===================================== --- a/debian/changelog +++ b/debian/changelog @@ -1,3 +1,11 @@ +autodock-vina (1.1.2-5) UNRELEASED; urgency=low + + * Team upload. + * Add autopkgtest + Closes: #890785 + + -- Liubov Chuprikova <[email protected]> Sat, 07 Jul 2018 14:30:23 +0300 + autodock-vina (1.1.2-4) unstable; urgency=low [ Steffen Moeller ] ===================================== debian/copyright ===================================== --- a/debian/copyright +++ b/debian/copyright @@ -30,3 +30,10 @@ Copyright: © 2010 Yask Gupta <[email protected]> © 2011 Andreas Tille <[email protected]> License: Apache License, Version 2.0 Same license as program itself. + +Files: debian/tests/test-data/* +Copyright: © 2018 Liubov Chuprikova <[email protected]> +License: Apache License, Version 2.0 + Same license as program itself. +Comment: Test data files were generated as it is discribed in Vina Video + Tutorial: http://vina.scripps.edu/tutorial.html ===================================== debian/docs ===================================== --- /dev/null +++ b/debian/docs @@ -0,0 +1,3 @@ +debian/tests/test-data +debian/tests/run-unit-test +debian/README.test ===================================== debian/tests/control ===================================== --- /dev/null +++ b/debian/tests/control @@ -0,0 +1,2 @@ +Tests: run-unit-test +Depends: @ ===================================== debian/tests/run-unit-test ===================================== --- /dev/null +++ b/debian/tests/run-unit-test @@ -0,0 +1,20 @@ +#!/bin/sh -e + +pkg="autodock-vina" + +if [ "$AUTOPKGTEST_TMP" = "" ]; then + AUTOPKGTEST_TMP=$(mktemp -d /tmp/${pkg}-test.XXXXXX) + trap "rm -rf $AUTOPKGTEST_TMP" 0 INT QUIT ABRT PIPE TERM +fi + +cd $AUTOPKGTEST_TMP +cp /usr/share/doc/${pkg}/test-data/* . +gunzip *.gz + +echo "Testing vina...\n" +vina --config conf.txt --log log.txt + +echo "\nTesting vina_split...\n" +vina_split --input out.pdbqt + +echo "\nPASS" ===================================== debian/tests/test-data/conf.txt ===================================== --- /dev/null +++ b/debian/tests/test-data/conf.txt @@ -0,0 +1,14 @@ +receptor = protein.pdbqt +ligand = ligand.pdbqt + +out = out.pdbqt + +center_x = 11 +center_y = 90.5 +center_z = 57.5 + +size_x = 22 +size_y = 24 +size_z = 28 + +exhaustiveness = 4 ===================================== debian/tests/test-data/ligand.pdbqt ===================================== --- /dev/null +++ b/debian/tests/test-data/ligand.pdbqt @@ -0,0 +1,66 @@ +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C5_5 and C7_7 +REMARK 2 A between atoms: C9_9 and N13_13 +REMARK 3 A between atoms: N13_13 and C14_14 +REMARK 4 A between atoms: C16_16 and N21_21 +REMARK I between atoms: N21_21 and C22_22 +REMARK 5 A between atoms: C22_22 and C23_23 +REMARK 6 A between atoms: C27_26 and C46_30 +REMARK 7 A between atoms: C46_30 and N48_31 +ROOT +HETATM 1 C1 STI 202 15.290 78.984 63.105 1.00 0.00 -0.001 A +HETATM 2 C2 STI 202 14.162 78.322 62.514 1.00 0.00 0.095 A +HETATM 3 N3 STI 202 14.348 77.405 61.475 1.00 0.00 -0.243 NA +HETATM 4 C4 STI 202 15.604 77.088 60.967 1.00 0.00 0.097 A +HETATM 5 C5 STI 202 16.790 77.718 61.516 1.00 0.00 0.020 A +HETATM 6 C6 STI 202 16.610 78.678 62.599 1.00 0.00 0.057 A +ENDROOT +BRANCH 5 7 +HETATM 7 C7 STI 202 18.135 77.365 60.950 1.00 0.00 0.099 A +HETATM 8 N8 STI 202 18.991 76.649 61.763 1.00 0.00 -0.061 NA +HETATM 9 C9 STI 202 20.233 76.272 61.350 1.00 0.00 0.728 A +HETATM 10 N10 STI 202 20.667 76.608 60.078 1.00 0.00 -0.059 NA +HETATM 11 C11 STI 202 19.854 77.325 59.216 1.00 0.00 0.119 A +HETATM 12 C12 STI 202 18.556 77.729 59.622 1.00 0.00 0.041 A +BRANCH 9 13 +HETATM 13 N13 STI 202 21.026 75.546 62.243 1.00 0.00 -0.190 N +HETATM 14 H STI 202 20.822 74.493 62.382 1.00 0.00 0.184 HD +BRANCH 13 15 +HETATM 15 C14 STI 202 22.078 76.132 62.968 1.00 0.00 0.052 A +HETATM 16 C15 STI 202 21.784 76.754 64.221 1.00 0.00 0.087 A +HETATM 17 C16 STI 202 22.842 77.373 65.022 1.00 0.00 0.042 A +HETATM 18 C17 STI 202 24.173 77.343 64.522 1.00 0.00 0.013 A +HETATM 19 C18 STI 202 24.483 76.718 63.261 1.00 0.00 -0.002 A +HETATM 20 C19 STI 202 23.455 76.105 62.465 1.00 0.00 -0.009 A +HETATM 21 C20 STI 202 23.868 75.449 61.126 1.00 0.00 0.032 C +BRANCH 17 22 +HETATM 22 N21 STI 202 22.625 78.015 66.297 1.00 0.00 -0.325 N +HETATM 23 C22 STI 202 21.459 78.556 66.802 1.00 0.00 0.253 C +HETATM 24 O29 STI 202 20.459 78.777 66.146 1.00 0.00 -0.268 OA +HETATM 25 H STI 202 23.491 78.080 66.943 1.00 0.00 0.169 HD +BRANCH 23 26 +HETATM 26 C23 STI 202 21.395 78.922 68.248 1.00 0.00 0.034 A +HETATM 27 C25 STI 202 22.608 78.977 69.064 1.00 0.00 0.036 A +HETATM 28 C26 STI 202 22.516 79.314 70.461 1.00 0.00 0.029 A +HETATM 29 C27 STI 202 21.216 79.597 71.045 1.00 0.00 -0.011 A +HETATM 30 C28 STI 202 20.031 79.541 70.215 1.00 0.00 -0.007 A +HETATM 31 C29 STI 202 20.112 79.211 68.845 1.00 0.00 -0.000 A +BRANCH 29 32 +HETATM 32 C46 STI 202 21.035 79.941 72.527 1.00 0.00 0.273 C +BRANCH 32 33 +HETATM 33 N48 STI 202 21.864 81.048 73.091 1.00 0.00 0.145 N +HETATM 34 C49 STI 202 23.277 80.579 73.421 1.00 0.00 0.286 C +HETATM 35 C50 STI 202 24.142 81.743 73.995 1.00 0.00 0.286 C +HETATM 36 N51 STI 202 23.461 82.314 75.230 1.00 0.00 0.143 N +HETATM 37 C52 STI 202 22.054 82.791 74.907 1.00 0.00 0.286 C +HETATM 38 C54 STI 202 24.311 83.368 75.810 1.00 0.00 0.285 C +HETATM 39 C53 STI 202 21.211 81.634 74.310 1.00 0.00 0.286 C +ENDBRANCH 32 33 +ENDBRANCH 29 32 +ENDBRANCH 23 26 +ENDBRANCH 17 22 +ENDBRANCH 13 15 +ENDBRANCH 9 13 +ENDBRANCH 5 7 +TORSDOF 7 ===================================== debian/tests/test-data/protein.pdbqt ===================================== The diff for this file was not included because it is too large. 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