Description of the error
When I use fold coordinates into box I expect the atomic coordinates to be located inside the unit cell so that in fractional coordinates it will have a position between 0 to 1 for all three axes. However with the fold coordinates into box option MDANSE moves the atomic coordinates so that it will have a position in fractional coordinates of -0.5 to 0.5 for all three corordinates.
without folding
with folding
Suggested fix
With the fold coordinates into box option selected all atoms should have a position between 0 to 1 in fractional coordinates for all three axes.
Description of the error When I use fold coordinates into box I expect the atomic coordinates to be located inside the unit cell so that in fractional coordinates it will have a position between 0 to 1 for all three axes. However with the fold coordinates into box option MDANSE moves the atomic coordinates so that it will have a position in fractional coordinates of -0.5 to 0.5 for all three corordinates.
without folding![image](https://github.com/ISISNeutronMuon/MDANSE/assets/14276033/46b05873-048b-4e59-bb4f-f9242dec9792)
with folding![image](https://github.com/ISISNeutronMuon/MDANSE/assets/14276033/5861f35c-ec76-4688-9b60-6b1fb7e2aff9)
Suggested fix With the fold coordinates into box option selected all atoms should have a position between 0 to 1 in fractional coordinates for all three axes.