forked from lijiext/lammps
33 lines
906 B
Python
Executable File
33 lines
906 B
Python
Executable File
#!/usr/bin/env python
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# Script: dump2xyz.py
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# Purpose: convert a LAMMPS dump file to XYZ format
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# Syntax: dump2xyz.py dumpfile Nid Ntype Nx Ny Nz xyzfile
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# dumpfile = LAMMPS dump file in native LAMMPS format
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# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
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# (usually 1,2,3,4,5)
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# xyzfile = new XYZ file
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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sys.path.append(path)
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from dump import dump
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from xyz import xyz
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if len(sys.argv) != 8:
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raise StandardError, "Syntax: dump2xyz.py dumpfile Nid Ntype Nx Ny Nz xyzfile"
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dumpfile = sys.argv[1]
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nid = int(sys.argv[2])
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ntype = int(sys.argv[3])
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nx = int(sys.argv[4])
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ny = int(sys.argv[5])
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nz = int(sys.argv[6])
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xyzfile = sys.argv[7]
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d = dump(dumpfile)
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d.map(nid,"id",ntype,"type",nx,"x",ny,"y",nz,"z")
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x = xyz(d)
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x.one(xyzfile)
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