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Initial incarnation of 'cphstats' functionality in cpptraj #579
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…so they can be used by files other than trajectories.
…semble number on the fly if necessary.
…tats array according to the desired output. Add some cphstats-like output.
…tent with cphstats. Change acumulators to unsigned int.
…for each residue as a function of pH
…for data file list so no data is lost via overwrite.
…gap until better ensemble data file handling is implemented.
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This PR is a work in progress with the goal of getting full support for
cphstats
into cpptraj. Currently does 4 things:cphstats
functionality to cpptraj viacphstats
analysis command:statsout: Print cphstats-like output for each input pH data set to .
deprot: Determine things in terms of deprotonated instead of protonated.
fracplot [fracplotout ]: Plot fraction protonated/deprotonated vs pH for each residue.
This does not do any of the more advanced statistical analysis that
cphstats
does yet.readensembledata
data command:This is like
ensemble
but for reading data sets. Works in parallel. Can use fewer threads than ensemble members.sortensembledata
command for sorting ensemble data. Currently only works for unsorted constant pH data sets.