IsoSimulation: pretty print pairwise features

axsk · Aug 13, 2024 · ff06985 · ff06985
1 parent 016c4de
commit ff06985
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Showing 2 changed files with 11 additions and 2 deletions.
diff --git a/src/simulation.jl b/src/simulation.jl
@@ -180,10 +180,13 @@ function resample_kde(data, model, n; padding=0.0, bandwidth=0.02)
 end
 
 function Base.show(io::IO, mime::MIME"text/plain", d::SimulationData)#
+    simstr = sprint() do io
+        show(io, mime, d.sim)
+    end
     println(
         io, """
         SimulationData(;
-            sim=$(d.sim),
+            sim=$(simstr),
             features=$(size.(d.features)), $(split(string(typeof(d.features[1])),",")[1]),
             coords=$(size.(d.coords)), $(split(string(typeof(d.coords[1])),",")[1]),
             featurizer=$(d.featurizer))"""

diff --git a/src/simulators/openmm.jl b/src/simulators/openmm.jl
@@ -354,6 +354,11 @@ Base.convert(::Type{OpenMMSimulation}, a::OpenMMSimulationSerialized) =
         mmthreads=a.mmthreads)
 
 function Base.show(io::IO, mime::MIME"text/plain", sim::OpenMMSimulation)#
+    featstr = if sim.features isa Vector{Tuple{Int,Int}}
+        "{$(length(sim.features)) pairwise distances}"
+    else
+        sim.features
+    end
     println(
         io, """
         OpenMMSimulation(;
@@ -364,7 +369,8 @@ function Base.show(io::IO, mime::MIME"text/plain", sim::OpenMMSimulation)#
             friction=$(sim.friction),
             step=$(sim.step),
             steps=$(sim.steps),
-            features=$(sim.features))"""
+            features=$featstr) 
+        with $(div(length(getcoords(sim)),3)) atoms"""
     )
 end