Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ParseParticles_split_forward_backward_Actions
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Last change
on this file since ee19b7 was 41a467, checked in by Frederik Heber <heber@…>, 14 years ago |
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LARGE: config class is now just a tiny container.
- this was loooooobg overdue. Config.cpp contained remnants from parsing pcp
files and much else. Also fragmentation depended on it. Since refactoring
of MoleculeListClass and the fragmentation, we don't need it anymore.
- helper functions ParseForParameters(), LoadMolecule() extracted into new
module PcpParser_helper.
- config class now just contains 4 variables that are generally required
(especially IsAngstroem) and they should probably remain with the world.
- removed some places where config.hpp was no unnecessarily included.
- Moved ConfigFileBuffer.* over to subfolder src/Parser/ where it rather
belongs (associated with PcpParser).
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Property mode
set to
100644
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File size:
931 bytes
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| [41a467] | 1 | /*
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| 2 | * PcpParser_helper.hpp
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| 3 | *
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| 4 | * Created on: Oct 27, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef PCPPARSER_HELPER_HPP_
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| 9 | #define PCPPARSER_HELPER_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 | #include <string>
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| 17 |
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| 18 | class ConfigFileBuffer;
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| 19 | class molecule;
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| 20 | class periodentafel;
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| 21 |
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| 22 | int ParseForParameter(const int verbose, ifstream * const file, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
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| 23 | int ParseForParameter(const int verbose, struct ConfigFileBuffer * const FileBuffer, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
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| 24 | void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
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| 25 |
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| 26 |
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| 27 | #endif /* PCPPARSER_HELPER_HPP_ */
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