script to compute the dihedral distribution#2
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evoyiatzis wants to merge 24 commits intolammps:masterfrom
evoyiatzis:master
Open
script to compute the dihedral distribution#2evoyiatzis wants to merge 24 commits intolammps:masterfrom evoyiatzis:master
evoyiatzis wants to merge 24 commits intolammps:masterfrom
evoyiatzis:master
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Script to compute either the dihedral or the improper distributions of a system. The computed angle is signed, i.e. the range is between -180 and 180 degrees.
compute the distribution of dihedral angles similar to bond and angle scripts. The dihedral angle is signed i.e. ranging from -180 to 180 degrees
script to compute the dihedral distribution
the data.py module is used without being imported. the added line of code is just the import command.
the data.py module is used without being imported. The added line takes care of that
The data.py module is used without being imported. The added line of code takes care of the import statement
The variable xprd (the length in the x-direction) was replaced with boxlength which is the length of the simulation box in the desired cartesian coordinate
replace the open and close statements of the output file with a "with" construct
removing the box variable since it was not really used in the code
remove the open and close statements of the output file and replace it with an "with" construct modified one printing statement to use the format option
large modifications to the code using numpy for the calculations - the goal is to speed up the computation
rewritting angle_distribute using numpy and in more pythonic style than c modifications are similar to those in bond_distribute.py script
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compute the distribution of dihedral angles similar to bond and angle scripts. The dihedral angle is signed i.e. ranging from -180 to 180 degrees