mirror of https://github.com/lammps/lammps.git
48 lines
1.3 KiB
Python
Executable File
48 lines
1.3 KiB
Python
Executable File
#!/usr/bin/env python
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import sys
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lines_gaff = sys.stdin.readlines()
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bond_style_name = 'harmonic'
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sys.stdout.write(' write_once("In Settings") {\n')
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for i in range(0, len(lines_gaff)):
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line = lines_gaff[i]
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tokens= line.split()
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atypes = line[:6].split('-')
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atype1 = atypes[0].strip()
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atype2 = atypes[1].strip()
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at1 = atype1.replace('X','*')
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at2 = atype2.replace('X','*')
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bondtype = '@bond:'+atype1+'-'+atype2
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tokens= line[5:].split()
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keq = tokens[0]
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req = tokens[1]
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comments=' '.join(tokens[2:])
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sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req+' # '+comments+'\n')
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sys.stdout.write(' } # (end of bond_coeffs)\n')
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sys.stdout.write('\n')
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sys.stdout.write(' write_once("Data Bonds By Type") {\n')
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for i in range(0, len(lines_gaff)):
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line = lines_gaff[i]
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atypes = line[:6].split('-')
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atype1 = atypes[0].strip()
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atype2 = atypes[1].strip()
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at1 = atype1.replace('X','*')
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at2 = atype2.replace('X','*')
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bondtype = '@bond:'+atype1+'-'+atype2
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#tokens= line[5:].split()
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#keq = tokens[0]
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#req = tokens[1]
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#comments=' '.join(tokens[2:])
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sys.stdout.write(' '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n')
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sys.stdout.write(' } # (end of Bonds By Type)\n')
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sys.stdout.write('\n')
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