feat: implement new "small-steps" solver + joint improvements

This commit is contained in:
Sébastien Crozet
2024-01-21 21:02:23 +01:00
parent 9ac3503b87
commit 9b87f06a85
76 changed files with 6672 additions and 4305 deletions

View File

@@ -171,7 +171,7 @@ pub(crate) struct InteractionGroups {
#[cfg(feature = "simd-is-enabled")]
body_masks: Vec<u128>,
#[cfg(feature = "simd-is-enabled")]
pub grouped_interactions: Vec<usize>,
pub simd_interactions: Vec<usize>,
pub nongrouped_interactions: Vec<usize>,
}
@@ -183,7 +183,7 @@ impl InteractionGroups {
#[cfg(feature = "simd-is-enabled")]
body_masks: Vec::new(),
#[cfg(feature = "simd-is-enabled")]
grouped_interactions: Vec::new(),
simd_interactions: Vec::new(),
nongrouped_interactions: Vec::new(),
}
}
@@ -194,7 +194,7 @@ impl InteractionGroups {
// {
// self.buckets.clear();
// self.body_masks.clear();
// self.grouped_interactions.clear();
// self.simd_interactions.clear();
// }
// self.nongrouped_interactions.clear();
// }
@@ -300,7 +300,7 @@ impl InteractionGroups {
if bucket.1 == SIMD_LAST_INDEX {
// We completed our group.
(bucket.0)[SIMD_LAST_INDEX] = *interaction_i;
self.grouped_interactions.extend_from_slice(&bucket.0);
self.simd_interactions.extend_from_slice(&bucket.0);
bucket.1 = 0;
occupied_mask &= !target_mask_bit;
@@ -340,20 +340,20 @@ impl InteractionGroups {
self.body_masks.iter_mut().for_each(|e| *e = 0);
assert!(
self.grouped_interactions.len() % SIMD_WIDTH == 0,
self.simd_interactions.len() % SIMD_WIDTH == 0,
"Invalid SIMD contact grouping."
);
// println!(
// "Num grouped interactions: {}, nongrouped: {}",
// self.grouped_interactions.len(),
// self.simd_interactions.len(),
// self.nongrouped_interactions.len()
// );
}
pub fn clear_groups(&mut self) {
#[cfg(feature = "simd-is-enabled")]
self.grouped_interactions.clear();
self.simd_interactions.clear();
self.nongrouped_interactions.clear();
}
@@ -466,7 +466,7 @@ impl InteractionGroups {
if bucket.1 == SIMD_LAST_INDEX {
// We completed our group.
(bucket.0)[SIMD_LAST_INDEX] = *interaction_i;
self.grouped_interactions.extend_from_slice(&bucket.0);
self.simd_interactions.extend_from_slice(&bucket.0);
bucket.1 = 0;
occupied_mask = occupied_mask & (!target_mask_bit);
} else {
@@ -497,7 +497,7 @@ impl InteractionGroups {
}
assert!(
self.grouped_interactions.len() % SIMD_WIDTH == 0,
self.simd_interactions.len() % SIMD_WIDTH == 0,
"Invalid SIMD contact grouping."
);
}