Description of work
Updated and corrected RMSD documentation, the equations in the current version are not correct, see the new version below. Also updated the ROG documentation.
I've also removed the weight setting from the RMSD calculation. Here are two reason for why I've decided that the weight setting should be remove from the RMSD calculation.
RMSD weight setting does not follow the documentation on how the weight setting is applied. In RMSD it is applied inside the property calculation before the application of the root.
Keeping the weight setting would mean doing similar things for other calculations or we'd have to have RMSD as some special case which will be confusing for users.
I've also changed the result name from rmsd_total to rmsd_all to make it clear that rmsd_all is not the sum of the atom rmsds.
Fixes
Closes #381
To test
The weight setting on the RMSD job should be removed. Run RMSD and check the results, this should be the same as the results calculated on the protos branch with equal weight setting.
Description of work Updated and corrected RMSD documentation, the equations in the current version are not correct, see the new version below. Also updated the ROG documentation.
I've also removed the weight setting from the RMSD calculation. Here are two reason for why I've decided that the weight setting should be remove from the RMSD calculation.
I've also changed the result name from rmsd_total to rmsd_all to make it clear that rmsd_all is not the sum of the atom rmsds.
Fixes Closes #381
To test The weight setting on the RMSD job should be removed. Run RMSD and check the results, this should be the same as the results calculated on the protos branch with equal weight setting.