The GromacsCoordinateReader was not correctly loading information on molecular fragments with symbols containing decimals, i.e: PS1.
This is because trajectory files label multiple fragments in a simulation box by adding a numerical index to the beginning of the fragment symbol, i.e: 1PS1, 2PS1....
The regex rules for extracting the basic molecular symbol from these strings stripped out all decimals (1PS1 --> PS), rather than just at the beginning (1PS1 --> PS1).
Therefore the regex rules for stripping out atom indices have been updated accordingly, as well as any affected unit tests.
The
GromacsCoordinateReaderwas not correctly loading information on molecular fragments with symbols containing decimals, i.e:PS1.This is because trajectory files label multiple fragments in a simulation box by adding a numerical index to the beginning of the fragment symbol, i.e:
1PS1,2PS1....The regex rules for extracting the basic molecular symbol from these strings stripped out all decimals (
1PS1-->PS), rather than just at the beginning (1PS1-->PS1).Therefore the regex rules for stripping out atom indices have been updated accordingly, as well as any affected unit tests.