Fix_FitPartialCharges
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Last change
on this file since eb40e3 was 9291d04, checked in by Frederik Heber <heber@…>, 13 years ago |
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Split saturation with hydrogen of treatment of hydrogen.
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-
Property mode
set to
100644
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File size:
739 bytes
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| 1 | /*
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| 2 | * HydrogenSaturation_enum.hpp
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| 3 | *
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| 4 | * Created on: Oct 26, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef HYDROGENSATURATION_ENUM_HPP_
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| 9 | #define HYDROGENSATURATION_ENUM_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | enum HydrogenSaturation {
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| 17 | DontSaturate, //!< don't saturate and don't treat hydrogen special in any way
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| 18 | DoSaturate, //!< do saturate dangling bonds and hence also treat hydrogen special (neglect it)
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| 19 | };
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| 20 |
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| 21 | enum HydrogenTreatment {
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| 22 | ExcludeHydrogen, //!< exclude hydrogen from the bond graph, i.e. fragmentation treats hydrogen special
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| 23 | IncludeHydrogen, //!< include hydrogen from the bond graph, i.e. fragmentation treats hydrogen just as the rest
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| 24 | };
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| 25 |
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| 26 |
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| 27 | #endif /* HYDROGENSATURATION_ENUM_HPP_ */
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