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Added method to retrieve the raw spectrum from any USI
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douweschulte committed Oct 29, 2024
1 parent 13ffd69 commit cbaedc4
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Showing 11 changed files with 782 additions and 174 deletions.
142 changes: 142 additions & 0 deletions Cargo.lock

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11 changes: 10 additions & 1 deletion Cargo.toml
Original file line number Diff line number Diff line change
Expand Up @@ -79,6 +79,9 @@ doc-only = ["thermorawfilereader/doc-only"]

async = ["tokio", "quick-xml/async-tokio"]

proxi = ["reqwest"]
proxi-async = ["proxi", "futures"]

[dependencies]
regex = "1"
lazy_static = "1.4.0"
Expand All @@ -91,7 +94,9 @@ indexmap = { version = "2.0.0", features = ["serde"] }
log = "0.4.20"
mzpeaks = { version = ">=0.22.0,<1.0.0" }
rayon = { version = ">=1.8.0,<2.0", optional = true }
mzsignal = { version = ">=0.25.0,<1.0.0", default-features = false, optional = true, features = ['avx']}
mzsignal = { version = ">=0.25.0,<1.0.0", default-features = false, optional = true, features = [
'avx',
] }
md5 = "0.7.0"
tokio = { version = "1.32.0", optional = true, features = [
"macros",
Expand All @@ -107,6 +112,8 @@ libz-sys = { version = "1.1", default-features = false, features = [
], optional = true }
ndarray = { version = "0.15.6", optional = true }
filename = { version = "0.1.1", optional = true }
reqwest = { version = "0.12", features = ["json", "blocking"], optional = true }
futures = { version = "0.3", optional = true }

numpress = { version = "1.1.0", optional = true }
bytemuck = { version = "1.18.0", features = ["extern_crate_alloc"] }
Expand Down Expand Up @@ -139,6 +146,8 @@ features = [
"mzmlb",
"async",
"thermorawfilereader",
"proxi",
"proxi-async",
"doc-only",
]
no-default-features = true
3 changes: 2 additions & 1 deletion examples/averaging_writer.rs
Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,8 @@ fn main() -> io::Result<()> {
);
});

let collator_task = thread::spawn(move || Collator::collate_sync(input_receiver, output_sender));
let collator_task =
thread::spawn(move || Collator::collate_sync(input_receiver, output_sender));

let writer_task = thread::spawn(move || -> io::Result<()> {
for (_, group) in output_receiver {
Expand Down
4 changes: 2 additions & 2 deletions examples/describe_instrument.rs
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
use std::env;
use std::io;

use mzdata::prelude::*;
use mzdata::mz_read;
use mzdata::prelude::*;

fn main() -> io::Result<()> {
env_logger::init();
Expand All @@ -29,4 +29,4 @@ fn main() -> io::Result<()> {
}

Ok(())
}
}
32 changes: 15 additions & 17 deletions examples/get_scan_by.rs
Original file line number Diff line number Diff line change
Expand Up @@ -4,32 +4,30 @@ use log::info;
use mzdata::io::MZReader;
use mzdata::prelude::*;


fn main() -> io::Result<()> {
env_logger::init();
let mut args = env::args().skip(1);

let path = path::PathBuf::from(
args.next()
.expect("Please pass an MS data file path"),
);
let path = path::PathBuf::from(args.next().expect("Please pass an MS data file path"));

let key = args.next().expect("Please provide a key type, \"id\", \"index\" or \"time\"");
let key_value = args.next().expect("Please provide a key value matching the key type");
let key = args
.next()
.expect("Please provide a key type, \"id\", \"index\" or \"time\"");
let key_value = args
.next()
.expect("Please provide a key value matching the key type");

info!("Opening {}", path.display());
let mut reader = MZReader::open_path(path)?;

let spectrum = match key.as_str() {
"id" => {
reader.get_spectrum_by_id(&key_value).unwrap()
},
"index" => {
reader.get_spectrum_by_index(key_value.parse().unwrap()).unwrap()
},
"time" => {
reader.get_spectrum_by_time(key_value.parse().unwrap()).unwrap()
},
"id" => reader.get_spectrum_by_id(&key_value).unwrap(),
"index" => reader
.get_spectrum_by_index(key_value.parse().unwrap())
.unwrap(),
"time" => reader
.get_spectrum_by_time(key_value.parse().unwrap())
.unwrap(),
_ => {
panic!("Unknown key type {}", key);
}
Expand All @@ -38,4 +36,4 @@ fn main() -> io::Result<()> {
dbg!(spectrum);

Ok(())
}
}
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