wetting_angle_kit

wetting_angle_kit provides modular tools to parse MD trajectories (LAMMPS dump, XYZ, ASE) and compute droplet contact angles using two complementary approaches:

1. Sliced Method (per-frame circle fit) – robust against transient shape changes.
2. Binning Density Method – averages frames into a density field for a single representative angle.

The documentation is available here, you can find examples and tutorials.

Installation

Prerequisites

Before installing wetting_angle_kit, ensure you have the following prerequisites:

1. Python 3.9 or higher: Make sure you have Python 3.9 or higher installed on your system.
2. Conda: Ensure you have Conda installed. If not, you can install it from here.

Core (only to analyse simple xyz trajectories):

pip install wetting_angle_kit

With OVITO:

pip install wetting_angle_kit[ovito]

With ASE:

pip install wetting_angle_kit[ase]

All optional:

pip install wetting_angle_kit[all]

Install OVITO

OVITO must be installed first in the conda environment and using the following Conda command:

conda install --strict-channel-priority -c https://conda.ovito.org -c conda-forge ovito=3.11.3

Quick Start

from wetting_angle_kit import (
    XYZParser, SlicedContactAngleAnalyzer, BinningContactAngleAnalyzer,
    detect_parser_type, contact_angle_analyzer
)

trajectory_file = "trajectory.xyz"
parser = XYZParser(trajectory_file)

sliced = SlicedContactAngleAnalyzer(parser, output_repo="out_sliced", atom_indices=oxygen_ids, droplet_geometry="spherical", delta_gamma=5)
results = sliced.analyze(frame_range=range(0, 50))
print(results["mean_angle"], results["std_angle"])

binning = BinningContactAngleAnalyzer(parser, output_dir="out_binned", atom_indices=oxygen_ids, droplet_geometry="spherical")
results_binning = binning.analyze(frame_range=range(0, 200))
print(results_binning["mean_angle"], results_binning["std_angle"])