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https://github.com/dnlbauer/xdrfile.git
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Format with rustfmt
This commit is contained in:
40
src/frame.rs
40
src/frame.rs
@@ -12,37 +12,42 @@ pub struct Frame {
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/// Time step (usually in picoseconds)
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pub time: f32,
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/// 3x3 box vector
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/// 3x3 box vector
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pub box_vector: [[f32; 3usize]; 3usize],
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/// 3D coordinates for N atoms where N is num_atoms
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/// 3D coordinates for N atoms where N is num_atoms
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pub coords: Vec<[f32; 3usize]>,
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}
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impl Default for Frame {
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fn default() -> Frame {
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Frame {
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Frame {
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num_atoms: 0,
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step: 0,
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time: 0.0,
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box_vector: [[0.0; 3]; 3],
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coords: Vec::with_capacity(0)
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coords: Vec::with_capacity(0),
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}
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}
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}
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impl fmt::Debug for Frame {
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fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
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write!(f, "Frame {{ atoms: {}, step: {}, time: {}, \
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box: {:?}, coords: {:?} }}", self.num_atoms, self.step, self.time,
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self.box_vector, self.coords)
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write!(
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f,
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"Frame {{ atoms: {}, step: {}, time: {}, \
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box: {:?}, coords: {:?} }}",
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self.num_atoms, self.step, self.time, self.box_vector, self.coords
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)
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}
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}
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impl Frame {
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/// Creates an empty frame with a capacity of 0
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pub fn new() -> Frame {
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Frame{ ..Default::default() }
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Frame {
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..Default::default()
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}
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}
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/// Creates a frame with the given capacity
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@@ -52,28 +57,27 @@ impl Frame {
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coords: vec![[0.0, 0.0, 0.0]; num_atoms as usize],
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..Default::default()
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}
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}
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/// Filters the frame by removing all atoms not matching the given indeces.
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/// Filters the frame by removing all atoms not matching the given indeces.
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pub fn filter_coords(self: &mut Frame, indeces: &[usize]) {
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self.coords = self.coords.iter()
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self.coords = self
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.coords
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.iter()
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.map(|elem| elem.clone())
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.enumerate()
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.filter(|&(i, _)| indeces.contains(&i))
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.map(|(_, elem)| elem)
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.collect();
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self.num_atoms = self.coords.len() as u32;
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}
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}
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/// Length of the frame (number of atoms)
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pub fn len(self: &Frame) -> usize {
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self.num_atoms as usize
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}
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}
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}
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#[cfg(test)]
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mod tests {
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use super::*;
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@@ -91,12 +95,12 @@ mod tests {
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frame.coords[0] = [1.0, 2.0, 3.0];
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frame.coords[1] = [4.0, 5.0, 6.0];
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frame.coords[2] = [7.0, 8.0, 9.0];
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let filter: Vec<usize> = vec![1,2];
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let filter: Vec<usize> = vec![1, 2];
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let mut frame_new = frame.clone();
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frame_new.filter_coords(&filter);
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assert!(frame_new.num_atoms as usize == filter.len());
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assert!(frame_new.coords[0] == frame.coords[1]);
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assert!(frame_new.coords[1] == frame.coords[2]);
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assert!(frame_new.coords[1] == frame.coords[2]);
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}
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#[test]
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