/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() 51 Trajectory *copyConstructTrajectory_wrap(Trajectory *other) { in copyConstructTrajectory_wrap() 52 return new Trajectory(*other); in copyConstructTrajectory_wrap() 57 python::class_<Trajectory>( in wrap() 63 .def("__len__", &Trajectory::size) in wrap() 64 .def("AddSnapshot", &Trajectory::addSnapshot, in wrap() 73 .def("InsertSnapshot", &Trajectory::insertSnapshot, in wrap() 79 .def("RemoveSnapshot", &Trajectory::removeSnapshot, in wrap() 83 .def("Clear", &Trajectory::clear, in wrap() [all …]
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H A D | testTrajectory.py | 41 traj = Trajectory(dim, np) 85 traj2 = Trajectory(traj) 138 traj2 = Trajectory(traj) 144 traj = Trajectory(2, 0) 151 traj = Trajectory(3, 3) 167 traj = Trajectory(3, 3) 171 traj = Trajectory(3, 3) 181 traj = Trajectory(3, 3) 226 traj = Trajectory(2, 0) 233 traj = Trajectory(3, 3) [all …]
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/dports/science/py-ase/ase-3.22.0/ase/test/fio/ |
H A D | test_trajectory.py | 4 from ase.io import Trajectory, read 20 with Trajectory(fname, 'w', co) as traj: 28 with Trajectory('1.traj', 'a') as traj: 35 with Trajectory('1.traj') as traj: 41 with Trajectory('1.traj', 'a') as traj: 84 with Trajectory(trajfile, 'r') as read_traj: 94 with Trajectory(fname, 'a', co) as t: 97 with Trajectory('empty.traj', 'w') as t: 100 with Trajectory('empty.traj', 'r') as t: 105 with Trajectory('fake.traj', 'w') as t: [all …]
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H A D | test_trajectory_heterogeneous.py | 3 from ase.io.trajectory import Trajectory, get_header_data 26 with Trajectory('out.traj', 'w') as traj: 32 with Trajectory('out.traj') as rtraj: 47 with Trajectory('out.traj', 'a') as atraj:
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H A D | test_info.py | 2 from ase.io import Trajectory 18 with Trajectory('info.traj', 'w', atoms=molecule) as traj: 21 with Trajectory('info.traj') as traj:
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/ |
H A D | test_trajectory.py | 7 from pymatgen.core.trajectory import Trajectory 122 traj = Trajectory( 147 incompatible_traj = Trajectory.from_file( 168 traj_1 = Trajectory(lattice, species, frac_coords) 169 traj_2 = Trajectory(lattice, species, frac_coords) 425 traj_1 = Trajectory(lattice, species, frac_coords) 426 traj_2 = Trajectory(lattice, species, frac_coords) 479 traj = Trajectory.from_structures(structures, constant_lattice=True) 504 traj = Trajectory.from_dict(d) 505 self.assertEqual(type(traj), Trajectory) [all …]
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/dports/lang/micropython/micropython-1.17/tests/misc/ |
H A D | rge_sm.py | 16 step = self.Trajectory[-1][:] 32 self.Trajectory += [step] 34 self.Trajectory = [step] 38 while self.Trajectory[-1][0] < finishtime: 48 return zip(*self.Trajectory) 96 for tr in rk.Trajectory: 102 l = (len(rk.Trajectory) - 1) / 3 104 p1 = rk.Trajectory[l] 105 p2 = rk.Trajectory[2 * l] 131 for i in range(len(rk.Trajectory)): [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() 100 Trajectory traj2 = new Trajectory(traj); in testTrajectory2D() 109 Trajectory traj = new Trajectory(dim, np); in testTrajectory3D() 164 Trajectory traj2 = new Trajectory(traj); in testTrajectory3D() 177 Trajectory traj = new Trajectory(2, 0); in testReadAmber() 235 Trajectory traj = new Trajectory(3, 3); in testReadAmberJava() 299 Trajectory traj2 = new Trajectory(3, 3); in testReadAmberJava() 324 Trajectory traj = new Trajectory(2, 0); in testReadGromos() 539 Trajectory traj = new Trajectory(3, mol.getNumAtoms(), sv); in testAddConformersFromTrajectory() 575 Trajectory traj = new Trajectory(3, mol.getNumAtoms()); in testAddConformersFromAmberTrajectory() [all …]
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/dports/math/vtk8/VTK-8.2.0/Interaction/Widgets/ |
H A D | vtkTensorProbeRepresentation.cxx | 33 this->Trajectory = nullptr; in vtkTensorProbeRepresentation() 54 if (this->Trajectory != args) in SetTrajectory() 56 vtkPolyData * tempSGMacroVar = this->Trajectory; in SetTrajectory() 57 this->Trajectory = args; in SetTrajectory() 58 if (this->Trajectory != nullptr) in SetTrajectory() 60 this->Trajectory->Register(this); in SetTrajectory() 66 this->TrajectoryMapper->SetInputData( this->Trajectory ); in SetTrajectory() 113 this->Trajectory->GetLines()->GetCell( 0, npts, ptIds ); in FindClosestPointOnPolyline() 114 vtkPoints *points = this->Trajectory->GetPoints(); in FindClosestPointOnPolyline() 185 vtkPoints *points = this->Trajectory->GetPoints(); in Initialize() [all …]
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/dports/math/vtk9/VTK-9.1.0/Interaction/Widgets/ |
H A D | vtkTensorProbeRepresentation.cxx | 33 this->Trajectory = nullptr; in vtkTensorProbeRepresentation() 54 if (this->Trajectory != args) in SetTrajectory() 56 vtkPolyData* tempSGMacroVar = this->Trajectory; in SetTrajectory() 57 this->Trajectory = args; in SetTrajectory() 58 if (this->Trajectory != nullptr) in SetTrajectory() 60 this->Trajectory->Register(this); in SetTrajectory() 66 this->TrajectoryMapper->SetInputData(this->Trajectory); in SetTrajectory() 112 this->Trajectory->GetLines()->GetCellAtId(0, npts, ptIds); in FindClosestPointOnPolyline() 113 vtkPoints* points = this->Trajectory->GetPoints(); in FindClosestPointOnPolyline() 183 vtkPoints* points = this->Trajectory->GetPoints(); in Initialize() [all …]
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/dports/science/opensim-core/opensim-core-4.1/OpenSim/Sandbox/ImplicitDifferentialEquations/ |
H A D | pseudoImplicitDifferentialEquations.cpp | 35 struct Trajectory { struct 47 Trajectory createTrajectory(const Vector& x) const { in createTrajectory() argument 48 Trajectory traj; in createTrajectory() 61 Trajectory traj = createTrajectory(x); in objectiveFunc() 68 Trajectory traj = createTrajectory(x); in constraintFunc() 90 struct Trajectory { struct 103 Trajectory createTrajectory(const Vector& x) const { in createTrajectory() argument 104 Trajectory traj; in createTrajectory() 118 Trajectory traj = createTrajectory(x); in objectiveFunc() 132 Trajectory traj = createTrajectory(x); in constraintFunc()
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/dports/math/vtk6/VTK-6.2.0/Interaction/Widgets/ |
H A D | vtkTensorProbeRepresentation.cxx | 37 this->Trajectory = NULL; in vtkTensorProbeRepresentation() 58 if (this->Trajectory != args) in SetTrajectory() 60 vtkPolyData * tempSGMacroVar = this->Trajectory; in SetTrajectory() 61 this->Trajectory = args; in SetTrajectory() 62 if (this->Trajectory != NULL) in SetTrajectory() 64 this->Trajectory->Register(this); in SetTrajectory() 70 this->TrajectoryMapper->SetInputData( this->Trajectory ); in SetTrajectory() 117 this->Trajectory->GetLines()->GetCell( 0, npts, ptIds ); in FindClosestPointOnPolyline() 118 vtkPoints *points = this->Trajectory->GetPoints(); in FindClosestPointOnPolyline() 189 vtkPoints *points = this->Trajectory->GetPoints(); in Initialize() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Trajectory/ |
H A D | Trajectory.h | 21 class RDKIT_TRAJECTORY_EXPORT Trajectory { 31 Trajectory(unsigned int dimension, unsigned int numPoints, 35 Trajectory(const Trajectory &other); 96 const std::string &fName, Trajectory &traj); 102 const std::string &fName, Trajectory &traj);
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H A D | trajectoryTest.cpp | 58 Trajectory traj(dim, np); in testTrajectory2D() 120 Trajectory traj2(traj); in testTrajectory2D() 130 Trajectory traj(dim, np); in testTrajectory3D() 195 Trajectory traj2(traj); in testTrajectory3D() 206 Trajectory traj(2, 0); in testReadAmber() 216 Trajectory traj(3, 3); in testReadAmber() 240 Trajectory traj(3, 3); in testReadAmber() 246 Trajectory traj(3, 3); in testReadAmber() 261 Trajectory traj(2, 0); in testReadGromos() 271 Trajectory traj(3, 3); in testReadGromos() [all …]
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H A D | Trajectory.cpp | 44 Trajectory::Trajectory(unsigned int dimension, unsigned int numPoints, in Trajectory() function in RDKit::Trajectory 56 Trajectory::Trajectory(const Trajectory &other) in Trajectory() function in RDKit::Trajectory 66 unsigned int Trajectory::addSnapshot(const Snapshot &s) { in addSnapshot() 70 const Snapshot &Trajectory::getSnapshot(unsigned int snapshotNum) const { in getSnapshot() 75 unsigned int Trajectory::insertSnapshot(unsigned int snapshotNum, Snapshot s) { in insertSnapshot() 82 unsigned int Trajectory::removeSnapshot(unsigned int snapshotNum) { in removeSnapshot() 88 unsigned int Trajectory::addConformersToMol(ROMol &mol, int from, int to) { in addConformersToMol() 112 unsigned int readAmberTrajectory(const std::string &fName, Trajectory &traj) { in readAmberTrajectory() 153 unsigned int readGromosTrajectory(const std::string &fName, Trajectory &traj) { in readGromosTrajectory()
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H A D | Snapshot.h | 19 class Trajectory; variable 26 friend class Trajectory; variable 39 const Trajectory *trajectory() const { return d_trajectory; } in trajectory() 60 const Trajectory *d_trajectory;
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/dports/graphics/krita/krita-4.4.8/plugins/paintops/hairy/ |
H A D | trajectory.cpp | 24 Trajectory::Trajectory() in Trajectory() function in Trajectory 30 Trajectory::~Trajectory() in ~Trajectory() 35 void Trajectory::addPoint(QPointF pos) in addPoint() 49 void Trajectory::reset() in reset() 56 const QVector<QPointF> &Trajectory::getLinearTrajectory(const QPointF &start, const QPointF &end, d… in getLinearTrajectory() 115 QVector<QPointF> Trajectory::getDDATrajectory(QPointF start, QPointF end, double space) in getDDATrajectory()
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H A D | trajectory.h | 26 class Trajectory 30 Trajectory(); 31 ~Trajectory();
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/modules/ |
H A D | trajectory.cpp | 72 class Trajectory : public TrajectoryAnalysisModule class 75 Trajectory(); 100 Trajectory::Trajectory() : dimMask_{ true, true, true, false }, maskSet_{} in Trajectory() function in gmx::analysismodules::__anon9cc113090111::Trajectory 108 void Trajectory::initOptions(IOptionsContainer* options, TrajectoryAnalysisSettings* settings) in initOptions() 156 void Trajectory::optionsFinished(TrajectoryAnalysisSettings* settings) in optionsFinished() 181 void Trajectory::initAnalysis(const TrajectoryAnalysisSettings& settings, const TopologyInformation… in initAnalysis() 253 void Trajectory::analyzeFrame(int frnr, const t_trxframe& fr, t_pbc* /* pbc */, TrajectoryAnalysisM… in analyzeFrame() 269 void Trajectory::finishAnalysis(int /*nframes*/) {} in finishAnalysis() 272 void Trajectory::writeOutput() {} in writeOutput() 282 return TrajectoryAnalysisModulePointer(new Trajectory); in create()
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/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/include/tng/ |
H A D | tng_io.hpp | 19 class Trajectory; 27 class Trajectory { class 49 Trajectory() in Trajectory() function in Tng::Trajectory 53 Trajectory(Trajectory * src) in Trajectory() function in Tng::Trajectory 57 ~Trajectory() in ~Trajectory() 1365 Trajectory * traj; 1370 friend class Trajectory; 1465 Trajectory * traj; 1470 Atom(Trajectory * trajectory) in Atom() 1511 Trajectory * traj; [all …]
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/dports/games/openclonk/openclonk-release-8.1-src/planet/Objects.ocd/Effects.ocd/Trajectory.ocd/ |
H A D | Script.c | 18 if (this != Trajectory) in Remove() 21 var trajectory = FindObject(Find_ID(Trajectory), Find_ActionTarget(obj)); in Remove() 36 if (this != Trajectory) in Create() 45 Trajectory->Remove(obj); in Create() 57 var trajectory = CreateObject(Trajectory, obj->GetX(), obj->GetY(), controller); in Create()
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/dports/games/scummvm/scummvm-2.5.1/engines/twine/parser/ |
H A D | holomap.h | 48 struct Trajectory { struct 75 Common::Array<Trajectory> _trajectories; argument 81 const Trajectory *getTrajectory(uint index) const { in getTrajectory() 88 const Common::Array<Trajectory> &getTrajectories() const { in getTrajectories()
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/dports/games/xgalaga++/xgalaga++-0.9/ |
H A D | sprites.h | 61 class Trajectory { 73 Trajectory(const RCoord * arrival, 88 Trajectory trajectory_; 91 Alien(const Pix * pix, const Trajectory & trajectory, int speed); 94 Trajectory::stage_t Stage() const { return trajectory_.Stage(); } in Stage()
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H A D | sprites.cc | 71 Trajectory::Trajectory(const RCoord * arrival, in Trajectory() function in Trajectory 87 Coord Trajectory::NextPosition(Coord from, int velocity) in NextPosition() 132 void Trajectory::BuildAttack(Coord from) in BuildAttack() 152 Alien::Alien(const Pix * pix, const Trajectory & trajectory, int speed) in Alien()
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/dports/multimedia/py-moviepy/moviepy-1.0.3/moviepy/video/tools/ |
H A D | interpolators.py | 26 class Trajectory: class 39 return Trajectory(self.tt, self.xx+x, self.yy) 42 return Trajectory(self.tt, self.xx, self.yy+y) 59 return Trajectory(1.0*tt/1000, xx, yy) 72 return [Trajectory(tt=1.0*a[0]/1000, xx=a[1], yy=a[2])
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