Index

A

angle (wetting_angle_kit.analysis.results.BatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute) angle_std (wetting_angle_kit.analysis.results.BatchResult attribute)

AngleEvolutionPlotter (class in wetting_angle_kit.visualization) AseParser (class in wetting_angle_kit.parsers) AseWallParser (class in wetting_angle_kit.parsers) AseWaterFinder (class in wetting_angle_kit.parsers)

B

BaseParser (class in wetting_angle_kit.parsers) BaseTrajectoryPlotter (class in wetting_angle_kit.visualization) batches (wetting_angle_kit.analysis.results.CoupledFit2DResults attribute) (wetting_angle_kit.analysis.results.CoupledFit3DResults attribute) (wetting_angle_kit.analysis.results.TrajectoryResults attribute) BatchResult (class in wetting_angle_kit.analysis.results) binning() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator class method) box_length_max() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.BaseParser method) (wetting_angle_kit.parsers.LammpsDumpParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWallParser method) (wetting_angle_kit.parsers.XYZWaterFinder method)

box_size_x() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.BaseParser method) (wetting_angle_kit.parsers.LammpsDumpParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWallParser method) box_size_y() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.BaseParser method) (wetting_angle_kit.parsers.LammpsDumpParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWallParser method) build_field() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator method)

C

coerce() (wetting_angle_kit.analysis.geometry.DropletGeometry class method) CoupledFit2DAnalyzer (class in wetting_angle_kit.analysis.coupled_fit) CoupledFit2DBatchResult (class in wetting_angle_kit.analysis.results) CoupledFit2DResults (class in wetting_angle_kit.analysis.results)

CoupledFit3DAnalyzer (class in wetting_angle_kit.analysis.coupled_fit) CoupledFit3DBatchResult (class in wetting_angle_kit.analysis.results) CoupledFit3DResults (class in wetting_angle_kit.analysis.results) cylinder_axis (wetting_angle_kit.analysis.geometry.DropletGeometry property)

D

density (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute) DensityContourPlotter (class in wetting_angle_kit.visualization) DensityEstimator (class in wetting_angle_kit.analysis.coupled_fit)

detect() (wetting_angle_kit.analysis.wall.WallDetector method) DropletGeometry (class in wetting_angle_kit.analysis.geometry) DropletGeometryName (in module wetting_angle_kit.analysis.geometry) DropletSlicePlotter (class in wetting_angle_kit.visualization)

E

evaluate_2d() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator method) evaluate_3d() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator method) evaluate_on_3d_grid() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator method)

evaluate_on_slice() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator method) explicit() (wetting_angle_kit.analysis.wall.WallDetector class method) extract() (wetting_angle_kit.analysis.interface.InterfaceExtractor method) (wetting_angle_kit.analysis.interface.SpaceSampling method)

F

find_highest_wall_part() (wetting_angle_kit.parsers.AseWallParser method) find_highest_wall_particle() (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZWallParser method) fit() (wetting_angle_kit.analysis.fitters.SurfaceFitter method) FitOutput (class in wetting_angle_kit.analysis.fitters) frame_count() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.BaseParser method) (wetting_angle_kit.parsers.LammpsDumpParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWallParser method)

frames (wetting_angle_kit.analysis.results.BatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute) from_atoms() (wetting_angle_kit.analysis.wall.WallDetector class method)

G

gaussian() (wetting_angle_kit.analysis.coupled_fit.DensityEstimator class method) get_water_finder() (in module wetting_angle_kit.parsers) get_water_oxygen_indices() (wetting_angle_kit.parsers.AseWaterFinder method) (wetting_angle_kit.parsers.LammpsDumpWaterFinder method) (wetting_angle_kit.parsers.XYZWaterFinder method)

get_water_oxygen_positions() (wetting_angle_kit.parsers.AseWaterFinder method) (wetting_angle_kit.parsers.XYZWaterFinder method) grid() (wetting_angle_kit.analysis.interface.SpaceSampling class method)

I

interface_data (wetting_angle_kit.analysis.wall.WallContext attribute) interface_shell (wetting_angle_kit.analysis.results.WholeBatchResult attribute)

InterfaceExtractor (class in wetting_angle_kit.analysis.interface) iter_batches() (wetting_angle_kit.analysis.temporal.TemporalAggregator method)

K

kind (wetting_angle_kit.analysis.coupled_fit.DensityEstimator attribute) (wetting_angle_kit.analysis.fitters.SurfaceFitter attribute)

L

label (wetting_angle_kit.visualization.TrajectoryStats attribute) LammpsDumpParser (class in wetting_angle_kit.parsers) LammpsDumpWallParser (class in wetting_angle_kit.parsers)

LammpsDumpWaterFinder (class in wetting_angle_kit.parsers) load_dump_ovito() (wetting_angle_kit.parsers.LammpsDumpWallParser method) load_xyz_file() (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWaterFinder method)

M

mean_contact_angle (wetting_angle_kit.visualization.TrajectoryStats attribute) mean_surface_area (wetting_angle_kit.visualization.TrajectoryStats attribute) median_angle (wetting_angle_kit.analysis.results.SlicingBatchResult property) method_metadata (wetting_angle_kit.analysis.results.CoupledFit2DResults attribute) (wetting_angle_kit.analysis.results.CoupledFit3DResults attribute) (wetting_angle_kit.analysis.results.TrajectoryResults attribute) method_name (wetting_angle_kit.visualization.TrajectoryStats attribute) min_plus_offset() (wetting_angle_kit.analysis.wall.WallDetector class method) model_params (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute)

module wetting_angle_kit.analysis.coupled_fit wetting_angle_kit.analysis.fitters wetting_angle_kit.analysis.geometry wetting_angle_kit.analysis.interface wetting_angle_kit.analysis.results wetting_angle_kit.analysis.temporal wetting_angle_kit.analysis.trajectory wetting_angle_kit.analysis.wall wetting_angle_kit.parsers wetting_angle_kit.visualization

N

n_batches() (wetting_angle_kit.analysis.temporal.TemporalAggregator method) n_samples (wetting_angle_kit.visualization.TrajectoryStats attribute)

n_slices_total (wetting_angle_kit.analysis.results.SlicingBatchResult attribute) n_slices_used (wetting_angle_kit.analysis.results.SlicingBatchResult attribute)

P

parse() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.AseWallParser method) (wetting_angle_kit.parsers.BaseParser method) (wetting_angle_kit.parsers.LammpsDumpParser method) (wetting_angle_kit.parsers.LammpsDumpWallParser method) (wetting_angle_kit.parsers.XYZParser method) (wetting_angle_kit.parsers.XYZWallParser method) (wetting_angle_kit.parsers.XYZWaterFinder method)

parse_liquid_particles() (wetting_angle_kit.parsers.AseParser method) (wetting_angle_kit.parsers.XYZParser method) per_slice_angles (wetting_angle_kit.analysis.results.SlicingBatchResult attribute) plot() (wetting_angle_kit.visualization.AngleEvolutionPlotter method) (wetting_angle_kit.visualization.DensityContourPlotter method) plot_3d_isosurface() (wetting_angle_kit.visualization.DensityContourPlotter method) plot_surface_points() (wetting_angle_kit.visualization.DropletSlicePlotter method) popt (wetting_angle_kit.analysis.results.WholeBatchResult attribute)

R

rays() (wetting_angle_kit.analysis.interface.SpaceSampling class method)

rms_residual (wetting_angle_kit.analysis.results.BatchResult attribute)

S

sampling_kind (wetting_angle_kit.analysis.interface.InterfaceExtractor property) slice_popts (wetting_angle_kit.analysis.results.SlicingBatchResult attribute) slice_surfaces (wetting_angle_kit.analysis.results.SlicingBatchResult attribute) slicing() (wetting_angle_kit.analysis.fitters.SurfaceFitter class method) SlicingBatchResult (class in wetting_angle_kit.analysis.results)

SlicingFitOutput (class in wetting_angle_kit.analysis.fitters) SpaceSampling (class in wetting_angle_kit.analysis.interface) std_contact_angle (wetting_angle_kit.visualization.TrajectoryStats attribute) summary() (wetting_angle_kit.visualization.AngleEvolutionPlotter method) (wetting_angle_kit.visualization.BaseTrajectoryPlotter method) SurfaceFitter (class in wetting_angle_kit.analysis.fitters)

T

TemporalAggregator (class in wetting_angle_kit.analysis.temporal) to_batch_result() (wetting_angle_kit.analysis.fitters.FitOutput method) (wetting_angle_kit.analysis.fitters.SlicingFitOutput method) (wetting_angle_kit.analysis.fitters.WholeFitOutput method)

to_internal_coords() (wetting_angle_kit.analysis.geometry.DropletGeometry method) to_user_coords() (wetting_angle_kit.analysis.geometry.DropletGeometry method) TrajectoryAnalyzer (class in wetting_angle_kit.analysis.trajectory) TrajectoryResults (class in wetting_angle_kit.analysis.results) TrajectoryStats (class in wetting_angle_kit.visualization)

V

validate_compatibility() (wetting_angle_kit.analysis.fitters.SurfaceFitter method) (wetting_angle_kit.analysis.interface.InterfaceExtractor method) (wetting_angle_kit.analysis.interface.SpaceSampling method)

W

wall_coords (wetting_angle_kit.analysis.wall.WallContext attribute) WallContext (class in wetting_angle_kit.analysis.wall) WallDetector (class in wetting_angle_kit.analysis.wall) wetting_angle_kit.analysis.coupled_fit module wetting_angle_kit.analysis.fitters module wetting_angle_kit.analysis.geometry module wetting_angle_kit.analysis.interface module wetting_angle_kit.analysis.results module

wetting_angle_kit.analysis.temporal module wetting_angle_kit.analysis.trajectory module wetting_angle_kit.analysis.wall module wetting_angle_kit.parsers module wetting_angle_kit.visualization module whole() (wetting_angle_kit.analysis.fitters.SurfaceFitter class method) WholeBatchResult (class in wetting_angle_kit.analysis.results) WholeFitOutput (class in wetting_angle_kit.analysis.fitters)

X

xi_grid (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute)

XYZParser (class in wetting_angle_kit.parsers) XYZWallParser (class in wetting_angle_kit.parsers) XYZWaterFinder (class in wetting_angle_kit.parsers)

Y

yi_grid (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute)

Z

z_wall (wetting_angle_kit.analysis.results.BatchResult attribute)

zi_grid (wetting_angle_kit.analysis.results.CoupledFit2DBatchResult attribute) (wetting_angle_kit.analysis.results.CoupledFit3DBatchResult attribute)