diff --git a/.gitignore b/.gitignore index 659c36b..72cf713 100644 --- a/.gitignore +++ b/.gitignore @@ -13,3 +13,4 @@ basicrta-*/ # macOS garbage .DS_Store +build/ diff --git a/basicrta/tests/data/prestin/pape1_20ns.xtc b/basicrta/tests/data/prestin/pape1_20ns.xtc new file mode 100644 index 0000000..e80f205 Binary files /dev/null and b/basicrta/tests/data/prestin/pape1_20ns.xtc differ diff --git a/basicrta/tests/data/prestin/pape2_20ns.xtc b/basicrta/tests/data/prestin/pape2_20ns.xtc new file mode 100644 index 0000000..6e586be Binary files /dev/null and b/basicrta/tests/data/prestin/pape2_20ns.xtc differ diff --git a/basicrta/tests/data/prestin/pape3_20ns.xtc b/basicrta/tests/data/prestin/pape3_20ns.xtc new file mode 100644 index 0000000..4ecb9b5 Binary files /dev/null and b/basicrta/tests/data/prestin/pape3_20ns.xtc differ diff --git a/basicrta/tests/data/prestin/protein_pape1.pdb.bz2 b/basicrta/tests/data/prestin/protein_pape1.pdb.bz2 new file mode 100644 index 0000000..bc3006f Binary files /dev/null and b/basicrta/tests/data/prestin/protein_pape1.pdb.bz2 differ diff --git a/basicrta/tests/data/prestin/protein_pape2.pdb.bz2 b/basicrta/tests/data/prestin/protein_pape2.pdb.bz2 new file mode 100644 index 0000000..8269f4c Binary files /dev/null and b/basicrta/tests/data/prestin/protein_pape2.pdb.bz2 differ diff --git a/basicrta/tests/data/prestin/protein_pape3.pdb.bz2 b/basicrta/tests/data/prestin/protein_pape3.pdb.bz2 new file mode 100644 index 0000000..eac781f Binary files /dev/null and b/basicrta/tests/data/prestin/protein_pape3.pdb.bz2 differ diff --git a/basicrta/tests/datafiles.py b/basicrta/tests/datafiles.py index 9f825a2..c347912 100644 --- a/basicrta/tests/datafiles.py +++ b/basicrta/tests/datafiles.py @@ -30,6 +30,15 @@ times = np.load((_data_ref / 'times.npy').as_posix()) PDB = (_data_ref / 'prot_chol.pdb').as_posix() XTC = (_data_ref / 'prot_chol.xtc').as_posix() +PDB_PAPE_1 = (_data_ref / 'prestin' /'protein_pape1.pdb.bz2').as_posix() +XTC_PAPE_1 = (_data_ref / 'prestin' /'pape1_20ns.xtc').as_posix() +PDB_PAPE_2 = (_data_ref / 'prestin' /'protein_pape2.pdb.bz2').as_posix() +XTC_PAPE_2 = (_data_ref / 'prestin' /'pape2_20ns.xtc').as_posix() +PDB_PAPE_3 = (_data_ref / 'prestin' /'protein_pape3.pdb.bz2').as_posix() +XTC_PAPE_3 = (_data_ref / 'prestin' /'pape3_20ns.xtc').as_posix() + + + # This should be the last line: clean up namespace del resources