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31 lines
622 B
Python
31 lines
622 B
Python
# simple test of data tool
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# requires files/data.micelle
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# creates tmp.data
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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 = 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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