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RMG-py creates better measure input files.
It used to write isomer("HCCOH") reactants("C2H", "OH") instead of isomer("HCCOH(31)") reactants("C2H(3)", "OH(32)") This closes #40
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rmgpy/measure/output.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -118,10 +118,10 @@ def writeNetworkConfigurations(f, network):
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"""
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# Write isomer configurations
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for isomer in network.isomers:
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f.write('isomer("{0}")\n\n'.format(isomer.label))
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f.write('isomer("{0}")\n\n'.format(isomer))
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# Write reactant configurations
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for reactants in network.reactants:
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f.write('reactants("{0}", "{1}")\n\n'.format(reactants[0].label, reactants[1].label))
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f.write('reactants("{0}", "{1}")\n\n'.format(reactants[0], reactants[1]))
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# No need to write product configurations, as these are assumed
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################################################################################

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