| biobb_gromacs / __init__.py |
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14 |
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get_gromacs_version |
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29 |
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gmx_check |
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gmx_rms |
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14 |
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read_mdp |
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10 |
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mdp_preset |
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89 |
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write_mdp |
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create_mdp |
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clean_key |
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(no function) |
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ConvertTpr.__init__ |
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ConvertTpr.launch |
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convert_tpr |
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(no function) |
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13 |
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Editconf.__init__ |
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20 |
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Editconf.launch |
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editconf |
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(no function) |
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14 |
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Genion.__init__ |
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22 |
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Genion.launch |
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genion |
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Genrestr.__init__ |
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18 |
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Genrestr.launch |
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genrestr |
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(no function) |
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Gmxselect.__init__ |
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18 |
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Gmxselect.launch |
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gmxselect |
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(no function) |
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Grompp.__init__ |
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24 |
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Grompp.launch |
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grompp |
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GromppMdrun.__init__ |
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GromppMdrun.launch |
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grompp_mdrun |
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(no function) |
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MakeNdx.__init__ |
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17 |
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MakeNdx.launch |
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make_ndx |
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(no function) |
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Mdrun.__init__ |
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28 |
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Mdrun.launch |
|
67 |
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Mdrun.copy_to_host |
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Mdrun.copy_to_host.capture_part_pattern |
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6 |
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mdrun |
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(no function) |
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15 |
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MdrunPlumed.__init__ |
|
28 |
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MdrunPlumed.launch |
|
70 |
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MdrunPlumed.stage_files |
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MdrunPlumed.copy_to_host |
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35 |
30 |
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MdrunPlumed.copy_to_host.capture_part_pattern |
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6 |
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mdrun_plumed |
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(no function) |
|
18 |
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| biobb_gromacs / gromacs / pdb2gmx.py |
Pdb2gmx.__init__ |
|
41 |
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Pdb2gmx.launch |
|
55 |
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Pdb2gmx.check_lengths |
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Pdb2gmx.find_length |
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pdb2gmx |
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(no function) |
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17 |
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Solvate.__init__ |
|
20 |
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Solvate.launch |
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solvate |
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(no function) |
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16 |
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Trjcat.__init__ |
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18 |
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Trjcat.launch |
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trjcat |
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(no function) |
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AppendLigand.__init__ |
|
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AppendLigand.launch |
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append_ligand |
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(no function) |
|
16 |
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Ndx2resttop.__init__ |
|
9 |
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0 |
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Ndx2resttop.launch |
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ndx2resttop |
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| biobb_gromacs / gromacs_extra / ndx2resttop.py |
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| biobb_gromacs / test / __init__.py |
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|
0 |
0 |
0 |
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TestEditconf.test_editconf |
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(no function) |
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0 |
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TestGenion.setup_class |
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1 |
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0 |
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TestGenion.teardown_class |
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| biobb_gromacs / test / unitests / test_gromacs / test_genion.py |
TestGenion.test_genion |
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| biobb_gromacs / test / unitests / test_gromacs / test_genion.py |
(no function) |
|
6 |
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0 |
|
100% |
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TestGenrestr.setup_class |
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1 |
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0 |
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| biobb_gromacs / test / unitests / test_gromacs / test_genrestr.py |
TestGenrestr.teardown_class |
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1 |
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0 |
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| biobb_gromacs / test / unitests / test_gromacs / test_genrestr.py |
TestGenrestr.test_genrestr |
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4 |
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0 |
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100% |
| biobb_gromacs / test / unitests / test_gromacs / test_genrestr.py |
TestGenrestr.test_genrestr_noNDX |
|
5 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_genrestr.py |
(no function) |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_gmxselect.py |
TestGmxselect.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_gmxselect.py |
TestGmxselect.teardown_class |
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1 |
0 |
0 |
|
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| biobb_gromacs / test / unitests / test_gromacs / test_gmxselect.py |
TestGmxselect.test_select |
|
4 |
0 |
0 |
|
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| biobb_gromacs / test / unitests / test_gromacs / test_gmxselect.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp.py |
TestGrompp.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp.py |
TestGrompp.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp.py |
TestGrompp.test_grompp |
|
4 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp.py |
(no function) |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp_mdrun.py |
TestGromppMdrun.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp_mdrun.py |
TestGromppMdrun.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp_mdrun.py |
TestGromppMdrun.test_grompp_mdrun |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_grompp_mdrun.py |
(no function) |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_make_ndx.py |
TestMakeNdx.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_make_ndx.py |
TestMakeNdx.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_make_ndx.py |
TestMakeNdx.test_make_ndx |
|
4 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_make_ndx.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun.py |
TestMdrun.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun.py |
TestMdrun.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun.py |
TestMdrun.test_mdrun |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun.py |
(no function) |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun_plumed.py |
TestMdrunPlumed.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun_plumed.py |
TestMdrunPlumed.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun_plumed.py |
TestMdrunPlumed.test_mdrun_plumed |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_mdrun_plumed.py |
(no function) |
|
7 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_pdb2gmx.py |
TestPdb2gmx.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_pdb2gmx.py |
TestPdb2gmx.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_pdb2gmx.py |
TestPdb2gmx.test_pdb2gmx |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_pdb2gmx.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_solvate.py |
TestSolvate.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_solvate.py |
TestSolvate.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_solvate.py |
TestSolvate.test_solvate |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_solvate.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_trjcat.py |
TestSolvate.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_trjcat.py |
TestSolvate.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_trjcat.py |
TestSolvate.test_solvate |
|
4 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs / test_trjcat.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_append_ligand.py |
TestAppendLigand.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_append_ligand.py |
TestAppendLigand.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_append_ligand.py |
TestAppendLigand.test_append_ligand |
|
4 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_append_ligand.py |
(no function) |
|
6 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_ndx2resttop.py |
TestNdx2resttop.setup_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_ndx2resttop.py |
TestNdx2resttop.teardown_class |
|
1 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_ndx2resttop.py |
TestNdx2resttop.test_ndx2resttop |
|
3 |
0 |
0 |
|
100% |
| biobb_gromacs / test / unitests / test_gromacs_extra / test_ndx2resttop.py |
(no function) |
|
6 |
0 |
0 |
|
100% |