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539fd060c2
add from __future__ import print statement -> print() function xrange -> range map() -> list(map()) range() -> list(range()) StandardError -> Exception
33 lines
686 B
Python
33 lines
686 B
Python
# simple test of data tool
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# requires files/data.micelle and dump.micelle
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# creates tmp.data
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from __future__ import absolute_import
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d = data("files/data.micelle")
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d.map(1,"id",3,"type",4,"x",5,"y",6,"z")
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coeffs = d.get("Masses")
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print("Masses",coeffs)
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x = d.get("Atoms",4)
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print("X of 1st atom",x[0])
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d.title = "New LAMMPS data file"
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natoms = d.headers["atoms"]
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vec = list(range(1,natoms+1))
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vec.reverse()
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d.replace("Atoms",1,vec)
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dm = dump("files/dump.micelle")
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d.newxyz(dm,1000)
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flag = 0
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while 1:
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index,time,flag = d.iterator(flag)
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if flag == -1: break
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time,box,atoms,bonds,tris,lines= d.viz(index)
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d.write("tmp.data")
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print("all done ... type CTRL-D to exit Pizza.py")
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