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Commit 0647616

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Fix error propagation error
1 parent bafa11d commit 0647616

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src/main.rs

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,11 +1,11 @@
11
use anyhow::Result;
22
use clap::{Parser, Subcommand};
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use coulomb::{permittivity, DebyeLength, Medium, Salt, Vector3};
4-
use faunus::{energy::NonbondedMatrix, topology::Topology};
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use duello::{
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anglescan::do_anglescan, energy, icoscan, icotable::IcoTable, structure::Structure,
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to_cartesian, to_spherical, UnitQuaternion,
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};
8+
use faunus::{energy::NonbondedMatrix, topology::Topology};
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// use indicatif::ProgressIterator;
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use itertools::Itertools;
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use std::{f64::consts::PI, fs::File, io::Write, ops::Neg, path::PathBuf};
@@ -156,8 +156,8 @@ fn do_scan(cmd: &Commands) -> Result<()> {
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medium.permittivity().into(),
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&multipole,
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);
159-
let ref_a = Structure::from_xyz(mol1, topology.atomkinds());
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let ref_b = Structure::from_xyz(mol2, topology.atomkinds());
159+
let ref_a = Structure::from_xyz(mol1, topology.atomkinds())?;
160+
let ref_b = Structure::from_xyz(mol2, topology.atomkinds())?;
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info!("{}", medium);
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info!(

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