| /dports/science/py-ase/ase-3.22.0/ase/test/cli/ |
| H A D | test_diff.py | 14 def traj(tmp_path_factory): function
31 def test_singleFile_falseCalc_multipleImages(cli, traj): argument
46 def test_singleFile_trueCalc_multipleImages(cli, traj): argument
50 def test_twoFiles_falseCalc_singleImage(cli, traj): argument
54 def test_twoFiles_trueCalc_singleImage(cli, traj): argument
58 def test_twoFiles_falseCalc_multipleImages(cli, traj): argument
62 def test_twoFiles_trueCalc_multipleImages(cli, traj): argument
78 def test_cli_opt(cli, traj): argument
110 def test_template_classes(traj): argument
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Trajectory/ |
| H A D | trajectoryTest.cpp | 58 Trajectory traj(dim, np); in testTrajectory2D() local
130 Trajectory traj(dim, np); in testTrajectory3D() local
206 Trajectory traj(2, 0); in testReadAmber() local
216 Trajectory traj(3, 3); in testReadAmber() local
230 Trajectory traj(3, 3); in testReadAmber() local
240 Trajectory traj(3, 3); in testReadAmber() local
246 Trajectory traj(3, 3); in testReadAmber() local
261 Trajectory traj(2, 0); in testReadGromos() local
271 Trajectory traj(3, 3); in testReadGromos() local
295 Trajectory traj(3, 3); in testReadGromos() local
[all …]
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
| H A D | TrajectoryTests.java | 48 Trajectory traj = new Trajectory(dim, np); in testTrajectory2D() local
109 Trajectory traj = new Trajectory(dim, np); in testTrajectory3D() local
177 Trajectory traj = new Trajectory(2, 0); in testReadAmber() local
235 Trajectory traj = new Trajectory(3, 3); in testReadAmberJava() local
324 Trajectory traj = new Trajectory(2, 0); in testReadGromos() local
539 Trajectory traj = new Trajectory(3, mol.getNumAtoms(), sv); in testAddConformersFromTrajectory() local
575 Trajectory traj = new Trajectory(3, mol.getNumAtoms()); in testAddConformersFromAmberTrajectory() local
600 Trajectory traj = new Trajectory(3, mol.getNumAtoms()); in testAddConformersFromAmberTrajectory() local
624 Trajectory traj = new Trajectory(3, mol.getNumAtoms()); in testAddConformersFromGromosTrajectory() local
649 Trajectory traj = new Trajectory(3, mol.getNumAtoms()); in testAddConformersFromGromosTrajectory() local
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| /dports/science/tinker/tinker/python/ |
| H A D | boresch.py | 126 def calc_coord(traj, idxs): argument
142 def calc_idx_ortho(traj, i1, i2, idx3, nbr=None, method='long'): argument
171 def write_xyz_from_md(traj, idx): argument
179 def get_rotlist(traj, ligidx): argument
193 def get_idx_pocket(traj, idx1, idx2, rcutoff=0.5): argument
239 def calc_idx_interface(traj, idx1, idx2, rcutoff=0.6): argument
267 def get_rottors(traj, idx1): argument
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| /dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/physical_validation/util/ |
| H A D | trajectory.py | 39 def equilibrate(traj, verbose=False, name=None): argument
86 def decorrelate(traj, facs=None, verbose=False, name=None): argument
128 def cut_tails(traj, cut, verbose=False, name=None): argument
158 def prepare(traj, cut=None, facs=None, verbosity=1, name=None): argument
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| /dports/science/gromacs/gromacs-2021.4/src/external/tng_io/src/tests/ |
| H A D | tng_io_testing.c | 36 static tng_function_status tng_test_setup_molecules(tng_trajectory_t traj) in tng_test_setup_molecules()
132 static tng_function_status tng_test_molecules(tng_trajectory_t traj) in tng_test_molecules()
397 (tng_trajectory_t traj, const char hash_mode) in tng_test_read_and_write_file()
451 static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t *traj, in tng_test_write_and_read_traj()
1005 tng_function_status tng_test_get_box_data(tng_trajectory_t traj) in tng_test_get_box_data()
1033 tng_function_status tng_test_get_positions_data(tng_trajectory_t traj, in tng_test_get_positions_data()
1122 tng_function_status tng_test_utility_functions(tng_trajectory_t traj, const char hash_mode) in tng_test_utility_functions()
1233 tng_function_status tng_test_append(tng_trajectory_t traj, const char hash_mode) in tng_test_append()
1327 tng_function_status tng_test_copy_container(tng_trajectory_t traj, const char hash_mode) in tng_test_copy_container()
1364 tng_trajectory_t traj = 0; in main() local
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| H A D | tng_io_read_pos_util.c | 25 tng_trajectory_t traj; in main() local
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| H A D | tng_io_read_pos.c | 23 tng_trajectory_t traj; in main() local
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| /dports/science/opensim-core/opensim-core-4.1/OpenSim/Sandbox/ImplicitDifferentialEquations/ |
| H A D | pseudoImplicitDifferentialEquations.cpp | 48 Trajectory traj; in createTrajectory() local
61 Trajectory traj = createTrajectory(x); in objectiveFunc() local
68 Trajectory traj = createTrajectory(x); in constraintFunc() local
104 Trajectory traj; in createTrajectory() local
118 Trajectory traj = createTrajectory(x); in objectiveFunc() local
132 Trajectory traj = createTrajectory(x); in constraintFunc() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | Trajectory.cpp | 21 Snapshot *getSnapshot_wrap(Trajectory *traj, unsigned int snapshotNum) { in getSnapshot_wrap()
43 auto *traj = new Trajectory(dimension, numPoints); in constructTrajectory_wrap() local
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| /dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/coordinates/ |
| H A D | test_xdr.py | 665 def traj(self, tmpdir_factory): member in _GromacsReader_offsets
677 def trajectory(self, traj): argument
680 def test_offsets(self, trajectory, traj): argument
708 def test_reload_offsets(self, traj): argument
711 def test_persistent_offsets_size_mismatch(self, traj): argument
723 def test_persistent_offsets_ctime_mismatch(self, traj): argument
735 def test_persistent_offsets_natoms_mismatch(self, traj): argument
746 def test_persistent_offsets_last_frame_wrong(self, traj): argument
758 def test_unsupported_format(self, traj): argument
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| /dports/misc/vxl/vxl-3.3.2/contrib/brl/bseg/boxm2/view/pro/processes/ |
| H A D | boxm2_view_init_trajectory_process.cxx | 66 …boxm2_trajectory_sptr traj = new boxm2_trajectory(incline0, incline1, radius, scene->bounding_box(… in boxm2_view_init_trajectory_process() local
141 …boxm2_trajectory_sptr traj = new boxm2_trajectory(ni, nj, right_fov, top_fov, alt, heading, tilt, … in boxm2_view_init_regular_trajectory_process() local
229 …boxm2_trajectory_sptr traj = new boxm2_trajectory(scene->bounding_box(), x_img, y_img, z_img, ni, … in boxm2_view_init_height_map_trajectory_process() local
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/migration/ |
| H A D | test_dummy_old_MDA_code.py | 135 traj = universe.trajectory variable
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| /dports/science/opensim-core/opensim-core-4.1/OpenSim/Sandbox/ |
| H A D | pseudoMuscleLinesOfAction.cpp | 36 Trajectory traj("trial.c3d"); in main() local
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/test_scripts/CH4/ |
| H A D | script.py | 9 traj = 'bud.traj' variable
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| /dports/science/py-hiphive/hiphive-0.7.1/hiphive/md_tools/ |
| H A D | spectral_energy_density.py | 4 def compute_sed(traj, ideal, prim, k_points): argument
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| /dports/finance/py-quantecon/quantecon-0.5.2/quantecon/ |
| H A D | ivp.py | 94 def compute_residual(self, traj, ti, k=3, ext=2): argument
193 def interpolate(self, traj, ti, k=3, der=0, ext=2): argument
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| /dports/converters/R-cran-jsonlite/jsonlite/tests/testthat/ |
| H A D | test-serializeJSON-S4.R | 22 t3 <- new(Class="Trajectories", times=c(1,3), traj=matrix(1:4,ncol=2)) nameattr
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| /dports/graphics/open3d/Open3D-0.2/src/Python/Tutorial/Advanced/ |
| H A D | trajectory_io.py | 29 def write_trajectory(traj, filename): argument
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| /dports/graphics/py-open3d-python/Open3D-0.2/src/Python/Tutorial/Advanced/ |
| H A D | trajectory_io.py | 29 def write_trajectory(traj, filename): argument
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| /dports/games/nlarn/nlarn-NLarn-0.7.6/src/ |
| H A D | weapons.c | 398 gboolean weapon_ammo_drop(map *m, item *ammo, const GList *traj) in weapon_ammo_drop()
428 static gboolean weapon_pos_hit(const GList *traj, in weapon_pos_hit()
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| /dports/graphics/open3d/Open3D-0.2/src/Python/Tutorial/Misc/ |
| H A D | sampling.py | 39 traj = [] variable
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| /dports/graphics/py-open3d-python/Open3D-0.2/src/Python/Tutorial/Misc/ |
| H A D | sampling.py | 39 traj = [] variable
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/calculators/ |
| H A D | kmclifetime.cc | 143 void KMCLifetime::WriteToTraj(std::fstream& traj, unsigned long insertioncount, in WriteToTraj()
172 std::fstream traj; in RunVSSM() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/calculators/ |
| H A D | kmclifetime.cc | 143 void KMCLifetime::WriteToTraj(std::fstream& traj, unsigned long insertioncount, in WriteToTraj()
172 std::fstream traj; in RunVSSM() local
|