source: src/Fragmentation/parseKeySetFile.hpp@ 336da8

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Last change on this file since 336da8 was fbf143, checked in by Frederik Heber <heber@…>, 12 years ago

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.
  • Property mode set to 100644
File size: 713 bytes
Line 
1/*
2 * parseKeySetFile.hpp
3 *
4 * Created on: Sep 28, 2012
5 * Author: heber
6 */
7
8#ifndef PARSEKEYSETFILES_HPP_
9#define PARSEKEYSETFILES_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <string>
18
19class KeySetsContainer;
20
21/** Enumeration of the type of KeySet files for parseKeySetFile to choose.
22 *
23 */
24enum KeySetFileType
25{
26 NonHydrogenKeySets, //!< KeySets excluding all hydrogen
27 HydrogenKeySets //!< KeySets including all but saturation hydrogens
28};
29
30void parseKeySetFile(
31 KeySetsContainer &KeySet,
32 const std::string &KeySetFilename,
33 const size_t FragmentCounter,
34 const enum KeySetFileType keysettype
35 );
36
37#endif /* PARSEKEYSETFILES_HPP_ */
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