Change cell angles of exported maps from 0 to 90

StochasticAnalytics / emClarity

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Change cell angles of exported maps from 0 to 90 #108

Open rukibuki opened 4 years ago

rukibuki commented 4 years ago

Exported mrc maps from emClarity seems, by default, to have cell angles of 0 (zero). This is a problem for programs like Phenix.real_space_refine which can’t process cell angles of zero or negative values. I propose to change the cell angles to 90 degrees as a default export setting. Additionally the space group for volumes I believe should be 1 and not 0 (image stacks). I don’t know what the current default for space group is when exporting maps from emClarity?

xu-jl17 commented 4 years ago

Hi rukibuki, would you like to explain what difference will be made if changing cell angles from 0 to 90? I am quite curious about this cell angle.

rukibuki commented 4 years ago

Hi xu-jl17,

I don’t know what to add Which is not already stated in the OP. If a cell angle of zero makes sense for you guys by all means us it, but programs like Phenix rsr and others does not allow maps with cell angles of zero which makes maps from emclarity a problem.

I would like to know why a cell angle of zero makes sense for you?

Cheers

Ruki