diff --git a/test/show_methods.jl b/test/show_methods.jl index 286bda0f..951e8d45 100644 --- a/test/show_methods.jl +++ b/test/show_methods.jl @@ -106,7 +106,7 @@ n_random_samples=10^5, lastframe, ) - R = mddf(trajectory_file, protein, water, options; trajectory_format, low_memory) + R = coordination_number(trajectory_file, protein, water, options; trajectory_format, low_memory) @test test_show( R, @@ -121,17 +121,17 @@ Simulation concentration: 0.18450433782524045 mol L⁻¹ Molar volume: 5419.9267713 cm³ mol⁻¹ - Concentration in bulk: 0.14554918900655386 mol L⁻¹ - Molar volume in bulk: 6870.52952218766 cm³ mol⁻¹ + Concentration in bulk: 0.0 mol L⁻¹ + Molar volume in bulk: Inf cm³ mol⁻¹ Solute properties: ------------------ Simulation Concentration: 0.061501445941746814 mol L⁻¹ - Estimated solute partial molar volume: -4351.808252662979 cm³ mol⁻¹ + Estimated solute partial molar volume: -Inf cm³ mol⁻¹ Bulk range: >= 10.0 Å - Molar volume of the solute domain: 2518.72126952468 cm³ mol⁻¹ + Molar volume of the solute domain: 0.0 cm³ mol⁻¹ Auto-correlation: false @@ -139,8 +139,8 @@ /home/leandro/.julia/dev/ComplexMixtures/test/data/toy/cross.pdb - w = 1.0 - Long range MDDF mean (expected 1.0): 8.468734342118449 ± 60.478860184581805 - Long range RDF mean (expected 1.0): 10.48765202283445 ± 74.89681630453485 + Long range MDDF mean (expected 1.0): 0.0 ± 0.0 + Long range RDF mean (expected 1.0): 0.0 ± 0.0 -------------------------------------------------------------------------------- """ @@ -150,9 +150,9 @@ R.volume, """ Total volume: 27000.0 - Bulk volume: 22817.565 - Domain volume: 4182.435 - Shell volumes: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.045, 0.045, 0.0 … 24.03, 24.66, 24.12, 23.31, 26.19, 26.28, 23.31, 23.085, 25.515, 24.165] + Bulk volume: 0.0 + Domain volume: 0.0 + Shell volumes: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 … 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] """ ) @@ -161,7 +161,7 @@ """ Density of solute: 3.7037037037037037e-5 Density of solvent: 0.00011111111111111112 - Density of solvent in bulk: 8.765177178195833e-5 + Density of solvent in bulk: 0.0 """ )