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added comment on choice of link_cutoff
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GiovanniBussi committed Jan 23, 2025
1 parent 45de3c4 commit d5cc3a1
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion src/tools/LinkCells.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,8 @@ void LinkCells::buildCellLists( const std::vector<Vector>& pos, const std::vecto
if(box(0,0)==0.0 && box(0,1)==0.0 && box(0,2)==0.0 && box(1,0)==0.0 && box(1,1)==0.0 && box(1,2)==0.0 && box(2,0)==0.0 && box(2,1)==0 && box(2,2)==0) {
// If the box is not set then we can't use link cells. We thus set the link cell cutoff and box vectors equal to 23 (because it is the best number).
// Setting everything this way ensures that the link cells are a 1x1x1 box. Notice that if it is a one by one by one box then we are hard coded to return
// 0 in findCell
// 0 in findCell. GAT
// Note: any non infinite - non zero number should work correctly here! Apparently Gareth likes numerology. I do as well, so let's keep this. GB
box(0,0) = box(1,1) = box(2,2) = link_cutoff = 23;
} else {
auto determinant = box.determinant();
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Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-6.txt
Found broken examples in automatic/munster.txt
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in MiscelaneousPP.md

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