Crate ucsf_nmr

The implemenation follows the description of the format outlined at https://www.cgl.ucsf.edu/home/sparky/manual/files.html#UCSFFormat

Usage

Reading a spectrum from a file:

use std::fs;
use ucsf_nmr::UcsfFile;

fn main() -> Result<(), Box<dyn std::error::Error + 'static>> {
   let file_bytes = fs::read("./tests/data/15n_hsqc.ucsf")?;
   // _remaining_bytes should be empty and can usually be discarded.
   // ucsf_file contains our data of interest
   let (_remaining_bytes, ucsf_file) = UcsfFile::parse(&file_bytes)?;
   Ok(())
}

Iterate over all data points in the file via tiles:

  for tile in ucsf_file.tiles() {
    for ((i_axis_1, i_axis_2), value) in tile.iter_with_abolute_pos().as_2d() {
      // i_axis_1 contains coordinate of data point on first axis
      // i_axis_2 contains coordinate of data point on first axis
      // value contains coordinate of data point on first axis
      format!("({},{}) : {}", i_axis_1, i_axis_2, value);
    }
  }

Structs

AbsolutePosValIter

AbsolutePosValIter2D

AbsolutePosValIter3D

AbsolutePosValIter4D

AxisHeader

128 byte axis header

Header

180 byte header

Tile

Tiles

UcsfFile

Enums

UcsfError