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Merged
drroe merged 2 commits into from
Sep 4, 2025
Merged

Improve speed of AtomMask::AddUnit() #1147

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e744aea
Improve the speed of AddUnit by taking advantage of the fact that uni…
drroe Sep 4, 2025
f6e5067
6.29.16. Revision bump for improved speed of AtomMask::AddUnit(); wil…
drroe Sep 4, 2025
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10 changes: 9 additions & 1 deletion src/AtomMask.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -196,8 +196,16 @@ void AtomMask::AddAtomRange(int minAtom, int maxAtom) {

/** Add atoms in given unit to mask. */
void AtomMask::AddUnit(Unit const& unitIn) {
// Atoms in a unit should already be sorted, and should have no duplicates.
for (Unit::const_iterator it = unitIn.segBegin(); it != unitIn.segEnd(); ++it)
AddAtomRange( it->Begin(), it->End() );
{
//AddAtomRange( it->Begin(), it->End() );
for (int atom = it->Begin(); atom < it->End(); atom++)
Selected_.push_back( atom );
}
// Update Natom_ if necessary
if (Selected_.back() >= Natom_)
Natom_ = Selected_.back() + 1;
}

// AtomMask::AddMaskAtPosition()
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2 changes: 1 addition & 1 deletion src/Version.h
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Expand Up @@ -12,7 +12,7 @@
* Whenever a number that precedes <revision> is incremented, all subsequent
* numbers should be reset to 0.
*/
#define CPPTRAJ_INTERNAL_VERSION "V6.29.15"
#define CPPTRAJ_INTERNAL_VERSION "V6.29.16"
/// PYTRAJ relies on this
#define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
#endif