forked from lijiext/lammps
75 lines
2.0 KiB
Python
75 lines
2.0 KiB
Python
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Info="""
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Module name: bohr2ang.py
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Author: (c) Andres Jaramillo-Botero
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California Institute of Technology
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ajaramil@caltech.edu
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Project: pEFF
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Version: August 2009
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Usage: python bohr2ang.py
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>>Name of data file (bohr): [datafile]
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Results:
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creates a datafile with extension .ang in real units
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"""
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import os
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currdir=os.getcwd()
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datafile=raw_input("Name of data file (bohr): ")
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bohr2ang=0.529177249
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bperatu2angperfs=0.512396271120794
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f=open(currdir+'/'+datafile,'r')
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w=open(currdir+'/'+datafile+'.ang','w')
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lines=f.readlines()
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atom_flag=False
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vel_flag=False
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for line in lines:
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if line.find("xlo") > 0:
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parse=line.split()
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w.write("%f %f xlo xhi\n"%(float(parse[0])*bohr2ang,float(parse[1])*bohr2ang))
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elif line.find("ylo") > 0:
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parse=line.split()
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w.write("%f %f ylo yhi\n"%(float(parse[0])*bohr2ang,float(parse[1])*bohr2ang))
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elif line.find("zlo") > 0:
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parse=line.split()
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w.write("%f %f zlo zhi\n"%(float(parse[0])*bohr2ang,float(parse[1])*bohr2ang))
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elif line.find("xy") >= 0:
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parse=line.split()
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w.write("%f %f %f xy xz yz\n"%(float(parse[0])*bohr2ang,float(parse[1])*bohr2ang,float(parse[2])*bohr2ang))
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elif atom_flag and line.strip():
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parse=line.split()
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id=parse[0]
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type=parse[1]
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q=parse[2]
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spin=parse[3]
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eradius=float(parse[4])*bohr2ang
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x=float(parse[5])*bohr2ang
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y=float(parse[6])*bohr2ang
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z=float(parse[7])*bohr2ang
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rest=" ".join(parse[8:])
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w.write("%s %s %s %s %f %f %f %f %s\n"%(id,type,q,spin,eradius,x,y,z,rest))
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elif line.find("Atoms") >= 0:
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w.write(line)
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atom_flag=True
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continue
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elif vel_flag and line != "\n":
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parse=line.split()
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id=parse[0]
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vx=float(parse[1])*bperatu2angperfs
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vy=float(parse[2])*bperatu2angperfs
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vz=float(parse[3])*bperatu2angperfs
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erv=float(parse[4])*bperatu2angperfs
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w.write("%s %f %f %f\n"%(id,vx,vy,vz,erv))
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elif line.find("Velocities") >= 0:
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w.write(line)
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atom_flag=False
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vel_flag=True
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continue
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else:
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w.write(line)
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f.close()
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w.close()
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