mirror of https://github.com/NehZio/Crystal-MEC
tcl file
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@ -22,7 +22,8 @@ if __name__=='__main__':
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elif sys.argv[2] == 'vvv':
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elif sys.argv[2] == 'vvv':
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verbose = 3
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verbose = 3
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else:
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else:
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print("Unknown argument -%s-"%sys.argv[3])
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print("Unknown argument -%s-"%sys.argv[2])
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sys.exit()
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elif len(sys.argv) > 3:
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elif len(sys.argv) > 3:
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print("Too much arguments, please provide an input file and a verbose level (v, vv, vvv)")
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print("Too much arguments, please provide an input file and a verbose level (v, vv, vvv)")
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sys.exit()
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sys.exit()
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@ -164,3 +165,21 @@ if __name__=='__main__':
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print("The output has been written to %s \n"%outputFile)
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print("The output has been written to %s \n"%outputFile)
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out_interatomic_distances(coordinates)
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out_interatomic_distances(coordinates)
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with open("output.tcl",'w') as f:
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tp = [atoms[i] for i in range(0, len(atoms), 4)]
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f.write("mol new fragment.xyz\nmol delrep 0 0\nmol representation CPK\n")
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for i in tp:
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if i in ["Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
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"Y" , "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd",
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"La", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg"]:
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f.write('mol selection "type {:s}"\nmol color ColorID 3\nmol addrep 0\n'.format(i))
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elif i in ["F", "Cl", "Br", "I"]:
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f.write('mol selection "type {:s}"\nmol color ColorID 7\nmol addrep 0\n'.format(i))
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else:
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f.write('mol selection "type {:s}"\nmol color Name\nmol addrep 0\n'.format(i))
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f.write("mol new bath_coloured.xyz\nmol delrep 0 1\nmol representation Points\n")
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f.write('mol selection "type Cl"\nmol color colorID 17\nmol addrep 1\n')
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f.write('mol selection "type C"\nmol color colorID 0\nmol addrep 1\n')
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