Enforce integers in distance and predecessor matrices

RMeli / irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

MIT License

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Enforce integers in distance and predecessor matrices #5

Closed RMeli closed 6 years ago

RMeli commented 6 years ago

The predecessor and distance matrices should only contain integers. The use of double-precision matrices to store integer can mess up with operator== in irc::connectivity::bonds, irc::connectivity::angles and irc::connectivity::dihedrals.

RMeli commented 6 years ago

This has been fixed in the tests, but remains a problem in class IRC. Using an additional template arguments would be too annoying?

RMeli commented 6 years ago

Solved by using boost::math::iround.