Daniel R. Roe
Daniel R. Roe
> if so, I would prefer to keep "makestructure" as Action since I already implemented in pytraj OK, in the interests of not messing with pytraj too much right before...
Changed the title to reflect #238
Hmm...I'll have to think about the best way to do this. Since the XYZ format is not well-defined, the only way to reliably detect the number of frames in an...
3DNA does this well - useful info here: http://x3dna.org/highlights/details-on-the-simple-base-pair-parameters
I don't see any reason why this shouldn't work from a code perspective - nothing in `spam` is hard-coded for water. You'll probably have to adjust some of the parameters...
Since I haven't heard otherwise, I'm going to assume things have worked and will close this. If not, feel free to reopen and comment.
Will reopen until segfault is resolved.
Do not require output file [out <filename>] / reduce Action/Analysis verbosity for libcpptraj/pytraj
Much of this is from legacy ptraj code, where if you didn't supply an output file the command didn't make sense because the data was not stored. Make a list...
Do not require output file [out <filename>] / reduce Action/Analysis verbosity for libcpptraj/pytraj
> Action_Average.cpp > .Error: average: No filename given You need to use `crdset` to create a REF data set if you do not specify an output file name, which is...
Do not require output file [out <filename>] / reduce Action/Analysis verbosity for libcpptraj/pytraj
> Action_MRT.cpp This action is not actually used yet (it's not even in Command.cpp) - haven't gotten around to converting all of Hannes Loeffler's code...