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update interactor tests
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@rvhonorato
rvhonorato committed Aug 13, 2024
1 parent 4bab4b9 commit 15edfb3
Showing 1 changed file with 58 additions and 14 deletions.
72 changes: 58 additions & 14 deletions src/interactor.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -225,7 +225,7 @@ impl Interactor {

// Sort the target residues by residue number
let mut passive_res: Vec<PassiveResidues> = passive_res.clone();
passive_res.sort_by(|a, b| a.res_number.cmp(&b.res_number).reverse());
passive_res.sort_by(|a, b| a.res_number.cmp(&b.res_number));

// Check if need to use multiline separation
let multiline = passive_res.len() > 1;
Expand All @@ -234,7 +234,7 @@ impl Interactor {
let atom_str = format_atom_string(&self.active_atoms);

let mut assign_str = format!(
"assign ( resid {} and segid {}{} {} )",
"assign ( resid {} and segid {}{} {})",
resnum,
self.chain(),
atom_str,
Expand All @@ -259,9 +259,9 @@ impl Interactor {
if multiline {
res_line.push_str(
format!(
" ( {} segid {}{} {} )\n",
" ( {} segid {}{} {})\n",
res.res_number
.map_or(String::new(), |num| format!("resid {} and ", num)),
.map_or(String::new(), |num| format!("resid {} and", num)),
res.chain_id,
passive_atom_str,
res.wildcard
Expand All @@ -271,9 +271,9 @@ impl Interactor {
} else {
res_line.push_str(
format!(
" ( {} segid {}{} {} )",
" ( {} segid {}{} {})",
res.res_number
.map_or(String::new(), |num| format!("resid {} and ", num)),
.map_or(String::new(), |num| format!("resid {} and", num)),
res.chain_id,
passive_atom_str,
res.wildcard
Expand Down Expand Up @@ -381,15 +381,28 @@ pub fn format_atom_string(atoms: &Option<Vec<String>>) -> String {
#[cfg(test)]
mod tests {

use crate::interactor::Interactor;
use crate::interactor::{Interactor, PassiveResidues};

#[test]
fn test_create_block_multiline() {
let mut interactor = Interactor::new(1);
interactor.set_active(vec![1]);
interactor.set_chain("A");

let observed = interactor.create_block(vec![("B", &2, Some("")), ("B", &3, Some(""))]);
let observed = interactor.create_block(vec![
PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
},
PassiveResidues {
chain_id: "B",
res_number: Some(3),
wildcard: "",
},
]);

// let observed = interactor.create_block(vec![("B", &2, Some("")), ("B", &3, Some(""))]);

let block = "assign ( resid 1 and segid A )\n (\n ( resid 2 and segid B )\n or\n ( resid 3 and segid B )\n ) 2.0 2.0 0.0\n\n";

Expand All @@ -402,7 +415,11 @@ mod tests {
interactor.set_active(vec![1]);
interactor.set_chain("A");

let observed = interactor.create_block(vec![("B", &2)]);
let observed = interactor.create_block(vec![PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
}]);

let block = "assign ( resid 1 and segid A ) ( resid 2 and segid B ) 2.0 2.0 0.0\n\n";

Expand All @@ -416,7 +433,11 @@ mod tests {
interactor.set_chain("A");
interactor.set_active_atoms(vec!["CA".to_string()]);

let observed = interactor.create_block(vec![("B", &2)]);
let observed = interactor.create_block(vec![PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
}]);

let block =
"assign ( resid 1 and segid A and name CA ) ( resid 2 and segid B ) 2.0 2.0 0.0\n\n";
Expand All @@ -431,7 +452,11 @@ mod tests {
interactor.set_chain("A");
interactor.set_passive_atoms(vec!["CA".to_string()]);

let observed = interactor.create_block(vec![("B", &2)]);
let observed = interactor.create_block(vec![PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
}]);

let block =
"assign ( resid 1 and segid A ) ( resid 2 and segid B and name CA ) 2.0 2.0 0.0\n\n";
Expand All @@ -447,7 +472,11 @@ mod tests {
interactor.set_active_atoms(vec!["CA".to_string()]);
interactor.set_passive_atoms(vec!["CB".to_string()]);

let observed = interactor.create_block(vec![("B", &2)]);
let observed = interactor.create_block(vec![PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
}]);

let block =
"assign ( resid 1 and segid A and name CA ) ( resid 2 and segid B and name CB ) 2.0 2.0 0.0\n\n";
Expand All @@ -463,7 +492,18 @@ mod tests {
interactor.set_active_atoms(vec!["CA".to_string()]);
interactor.set_passive_atoms(vec!["CB".to_string()]);

let observed = interactor.create_block(vec![("B", &2), ("B", &3)]);
let observed = interactor.create_block(vec![
PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
},
PassiveResidues {
chain_id: "B",
res_number: Some(3),
wildcard: "",
},
]);

let block = "assign ( resid 1 and segid A and name CA )\n (\n ( resid 2 and segid B and name CB )\n or\n ( resid 3 and segid B and name CB )\n ) 2.0 2.0 0.0\n\n";

Expand All @@ -478,7 +518,11 @@ mod tests {
interactor.set_target_distance(5.0);
interactor.set_lower_margin(0.0);

let observed = interactor.create_block(vec![("B", &2)]);
let observed = interactor.create_block(vec![PassiveResidues {
chain_id: "B",
res_number: Some(2),
wildcard: "",
}]);

let block = "assign ( resid 1 and segid A ) ( resid 2 and segid B ) 5.0 0.0 0.0\n\n";

Expand Down

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