* run clang-tidy with modernize-use-default-member-init
* results from modernize-use-emplace
* one uniform initialization per line
otherwise SWIG is unhappy
Co-authored-by: Brian Kelley <fustigator@gmail.com>
* first round of cleanups based on PVS-studio suggestions
* a couple more
* a few more cleanups
* another round of cleanups
* undo one of those cleanups
we want the integer rounding behavior here
* add a comment to make that clear
* Fix for filter catalog PRECONDITION redundancy
* add test
* update that test
* add python version of a test
* add some preconditions before dereferencing pointers
* make data members of AtomIterators private (not sure why these were ever made public)
* Fixes#1366
* switch to using std::runtime_error
* switch python tests too
* move the tests from the C++ side to be on the python side.
* add test
* update that test
* add python version of a test
* add some preconditions before dereferencing pointers
* make data members of AtomIterators private (not sure why these were ever made public)
* Fixes#1366
* switch to using std::runtime_error
* switch python tests too
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
