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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A DTrajectory.cpp21 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()
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H A DtestTrajectory.py41 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)
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/dports/science/py-ase/ase-3.22.0/ase/test/fio/
H A Dtest_trajectory.py4 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:
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H A Dtest_trajectory_heterogeneous.py3 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:
H A Dtest_info.py2 from ase.io import Trajectory
18 with Trajectory('info.traj', 'w', atoms=molecule) as traj:
21 with Trajectory('info.traj') as traj:
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/
H A Dtest_trajectory.py7 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)
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/dports/lang/micropython/micropython-1.17/tests/misc/
H A Drge_sm.py16 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)):
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/
H A DTrajectoryTests.java48 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()
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/dports/math/vtk8/VTK-8.2.0/Interaction/Widgets/
H A DvtkTensorProbeRepresentation.cxx33 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()
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/dports/math/vtk9/VTK-9.1.0/Interaction/Widgets/
H A DvtkTensorProbeRepresentation.cxx33 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()
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/dports/science/opensim-core/opensim-core-4.1/OpenSim/Sandbox/ImplicitDifferentialEquations/
H A DpseudoImplicitDifferentialEquations.cpp35 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()
/dports/math/vtk6/VTK-6.2.0/Interaction/Widgets/
H A DvtkTensorProbeRepresentation.cxx37 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()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Trajectory/
H A DTrajectory.h21 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);
H A DtrajectoryTest.cpp58 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()
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H A DTrajectory.cpp44 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()
H A DSnapshot.h19 class Trajectory; variable
26 friend class Trajectory; variable
39 const Trajectory *trajectory() const { return d_trajectory; } in trajectory()
60 const Trajectory *d_trajectory;
/dports/graphics/krita/krita-4.4.8/plugins/paintops/hairy/
H A Dtrajectory.cpp24 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()
H A Dtrajectory.h26 class Trajectory
30 Trajectory();
31 ~Trajectory();
/dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/modules/
H A Dtrajectory.cpp72 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()
/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/include/tng/
H A Dtng_io.hpp19 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;
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/dports/games/openclonk/openclonk-release-8.1-src/planet/Objects.ocd/Effects.ocd/Trajectory.ocd/
H A DScript.c18 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()
/dports/games/scummvm/scummvm-2.5.1/engines/twine/parser/
H A Dholomap.h48 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()
/dports/games/xgalaga++/xgalaga++-0.9/
H A Dsprites.h61 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()
H A Dsprites.cc71 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()
/dports/multimedia/py-moviepy/moviepy-1.0.3/moviepy/video/tools/
H A Dinterpolators.py26 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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