Code

Idx variants#160

Code

Merged

hmacdope merged 19 commits intomainMDAnalysis/distopia:mainfrom idx_variantsMDAnalysis/distopia:idx_variantsCopy head branch name to clipboardAug 26, 2024

+1,094-1

Commits

Commits on Aug 2, 2024

• first draft at calc_bonds_idx cpp implementation

  richardjgowers

  committed
  59d7500

• test for calcbondsidx

  richardjgowers

  committed
  a388329

• loadinterleaved double case

  Show description for 7eac3cc
  richardjgowers

  committed
  7eac3cc

• fixes loadinterleaved idx double case

  Show description for 8400abc
  richardjgowers

  committed
  8400abc

• orthogonal and triclinic calcbondsidx and tests

  richardjgowers

  committed
  9342283

• boilerplate for calcanglesidx

  richardjgowers

  committed
  e725f8c

• calcanglesidx implementation and tests

  richardjgowers

  committed
  ae6817d

Commits on Aug 5, 2024

• more generic int32 to int64 conversion

  richardjgowers

  committed
  978386c

Commits on Aug 6, 2024

• calc dihedrals idx function stubs

  richardjgowers

  committed
  cb34642

• fix test fixture to initialise all coordinates

  Show description for 0cfe9e6
  richardjgowers

  committed
  0cfe9e6

• adds dihedrals idx implementation and tests

  richardjgowers

  committed
  2ca3adf

• function stubs for distance array idx

  richardjgowers

  committed
  a52b015

• change to int* not uint* for idx functions

  Show description for ef57f2f
  richardjgowers

  committed
  ef57f2f

• push DAidx down scalar path for small problem sizes

  richardjgowers

  committed
  8ee6d25

• DAidx implementation

  richardjgowers

  committed
  dcfd320

• embiggen the idx fixture to allow distance array results

  Show description for 27c0574
  richardjgowers

  committed
  27c0574

• DAidx tests

  richardjgowers

  committed
  6d6be9f

Commits on Aug 15, 2024

• function stubs for SDAidx

  richardjgowers

  committed
  8f9aca6

• SDAidx implementation and tests

  richardjgowers

  committed
  8b07ef4