ForceAnnealing_goodresults
ForceAnnealing_tocheck
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Last change
on this file since 7c7696 was fbf143, checked in by Frederik Heber <heber@…>, 13 years ago |
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Placed Containers, Converter, and SetValues as subfolders into Summation.
- also libMolecuilderFragmentationSummation is now a shared library, easing
linkage to libMolecuilderJobs, and contains all of the three convenience
libraries.
- libMolecuilderFragmentationSetValues is now again convenience, as contained
in ..Summation which in turn is shared.
- KeySetsContainer right now is the link between lib..Summation and lib..
Fragmentation. Hence, we had to extract the module and change it into a
shared library, as it is required by libMolecuilderJobs through ..Summation
but also by ..Fragmentation that heavily relies on this container.
- moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it
is also contained in new shared library libMolecuilderFragmentation_
KeySetsContainer.
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-
Property mode
set to
100644
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File size:
713 bytes
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| 1 | /*
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| 2 | * parseKeySetFile.hpp
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| 3 | *
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| 4 | * Created on: Sep 28, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef PARSEKEYSETFILES_HPP_
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| 9 | #define PARSEKEYSETFILES_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include <string>
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| 18 |
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| 19 | class KeySetsContainer;
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| 20 |
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| 21 | /** Enumeration of the type of KeySet files for parseKeySetFile to choose.
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| 22 | *
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| 23 | */
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| 24 | enum KeySetFileType
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| 25 | {
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| 26 | NonHydrogenKeySets, //!< KeySets excluding all hydrogen
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| 27 | HydrogenKeySets //!< KeySets including all but saturation hydrogens
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| 28 | };
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| 29 |
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| 30 | void parseKeySetFile(
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| 31 | KeySetsContainer &KeySet,
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| 32 | const std::string &KeySetFilename,
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| 33 | const size_t FragmentCounter,
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| 34 | const enum KeySetFileType keysettype
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| 35 | );
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| 36 |
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| 37 | #endif /* PARSEKEYSETFILES_HPP_ */
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